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 11:32:42 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4430.51 COOR>REMARK E-NOE_restraints: 30.3371 COOR>REMARK E-CDIH_restraints: 7.43515 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.746565E-02 COOR>REMARK RMS-CDIH_restraints: 0.803566 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 1 1 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 11:32:34 created by user: COOR>ATOM 1 HA1 GLY 1 33.594 42.129 -10.823 1.00 38.07 COOR>ATOM 2 HA2 GLY 1 32.749 40.589 -10.859 1.00 38.07 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.027000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.686000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.299000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.452000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.349000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.096000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 197(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= 3508(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 5351(MAXT= 36000) NGRP= 413(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= 2908(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 5151(MAXT= 36000) NGRP= 213(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= 3556(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 5367(MAXT= 36000) NGRP= 429(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= 2908(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 5151(MAXT= 36000) NGRP= 213(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= 3556(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 5367(MAXT= 36000) NGRP= 429(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= 2908(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 5151(MAXT= 36000) NGRP= 213(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= 3556(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 5367(MAXT= 36000) NGRP= 429(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= 2908(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 5151(MAXT= 36000) NGRP= 213(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= 3556(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 5367(MAXT= 36000) NGRP= 429(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= 3076(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 5207(MAXT= 36000) NGRP= 269(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= 3724(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 5423(MAXT= 36000) NGRP= 485(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= 3250(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 5265(MAXT= 36000) NGRP= 327(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= 3898(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 5481(MAXT= 36000) NGRP= 543(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= 3313(MAXA= 36000) NBOND= 3174(MAXB= 36000) NTHETA= 5286(MAXT= 36000) NGRP= 348(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= 3961(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 5502(MAXT= 36000) NGRP= 564(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= 3313(MAXA= 36000) NBOND= 3174(MAXB= 36000) NTHETA= 5286(MAXT= 36000) NGRP= 348(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= 3961(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 5502(MAXT= 36000) NGRP= 564(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= 3313(MAXA= 36000) NBOND= 3174(MAXB= 36000) NTHETA= 5286(MAXT= 36000) NGRP= 348(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= 3961(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 5502(MAXT= 36000) NGRP= 564(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= 3313(MAXA= 36000) NBOND= 3174(MAXB= 36000) NTHETA= 5286(MAXT= 36000) NGRP= 348(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= 3961(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 5502(MAXT= 36000) NGRP= 564(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= 3325(MAXA= 36000) NBOND= 3182(MAXB= 36000) NTHETA= 5290(MAXT= 36000) NGRP= 352(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= 3973(MAXA= 36000) NBOND= 3614(MAXB= 36000) NTHETA= 5506(MAXT= 36000) NGRP= 568(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3334(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 5293(MAXT= 36000) NGRP= 355(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 3346(MAXA= 36000) NBOND= 3196(MAXB= 36000) NTHETA= 5297(MAXT= 36000) NGRP= 359(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= 3994(MAXA= 36000) NBOND= 3628(MAXB= 36000) NTHETA= 5513(MAXT= 36000) NGRP= 575(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= 3385(MAXA= 36000) NBOND= 3222(MAXB= 36000) NTHETA= 5310(MAXT= 36000) NGRP= 372(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= 4033(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 5526(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3394(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 5313(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4042(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3394(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 5313(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4042(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3394(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 5313(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4042(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3487(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 5344(MAXT= 36000) NGRP= 406(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= 4135(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 5560(MAXT= 36000) NGRP= 622(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= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(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= 4366(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 5637(MAXT= 36000) NGRP= 699(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= 3922(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 5489(MAXT= 36000) NGRP= 551(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= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 767(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= 3967(MAXA= 36000) NBOND= 3610(MAXB= 36000) NTHETA= 5504(MAXT= 36000) NGRP= 566(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= 4615(MAXA= 36000) NBOND= 4042(MAXB= 36000) NTHETA= 5720(MAXT= 36000) NGRP= 782(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= 3967(MAXA= 36000) NBOND= 3610(MAXB= 36000) NTHETA= 5504(MAXT= 36000) NGRP= 566(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= 4615(MAXA= 36000) NBOND= 4042(MAXB= 36000) NTHETA= 5720(MAXT= 36000) NGRP= 782(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= 3982(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 5509(MAXT= 36000) NGRP= 571(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= 4630(MAXA= 36000) NBOND= 4052(MAXB= 36000) NTHETA= 5725(MAXT= 36000) NGRP= 787(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= 4141(MAXA= 36000) NBOND= 3726(MAXB= 36000) NTHETA= 5562(MAXT= 36000) NGRP= 624(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= 4789(MAXA= 36000) NBOND= 4158(MAXB= 36000) NTHETA= 5778(MAXT= 36000) NGRP= 840(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= 4345(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 5630(MAXT= 36000) NGRP= 692(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= 4993(MAXA= 36000) NBOND= 4294(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 908(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= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 767(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= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(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= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 767(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= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(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= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 767(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= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(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= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 767(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= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(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= 4711(MAXA= 36000) NBOND= 4106(MAXB= 36000) NTHETA= 5752(MAXT= 36000) NGRP= 814(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= 5359(MAXA= 36000) NBOND= 4538(MAXB= 36000) NTHETA= 5968(MAXT= 36000) NGRP= 1030(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= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(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= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(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= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(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= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(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= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(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= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(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= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(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= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(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= 5023(MAXA= 36000) NBOND= 4314(MAXB= 36000) NTHETA= 5856(MAXT= 36000) NGRP= 918(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= 5671(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 6072(MAXT= 36000) NGRP= 1134(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= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(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= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(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= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(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= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(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= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(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= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(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= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(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= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(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= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(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= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(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= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(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= 5956(MAXA= 36000) NBOND= 4936(MAXB= 36000) NTHETA= 6167(MAXT= 36000) NGRP= 1229(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= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(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= 5956(MAXA= 36000) NBOND= 4936(MAXB= 36000) NTHETA= 6167(MAXT= 36000) NGRP= 1229(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= 5698(MAXA= 36000) NBOND= 4764(MAXB= 36000) NTHETA= 6081(MAXT= 36000) NGRP= 1143(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= 6346(MAXA= 36000) NBOND= 5196(MAXB= 36000) NTHETA= 6297(MAXT= 36000) NGRP= 1359(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= 5713(MAXA= 36000) NBOND= 4774(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 1148(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= 6361(MAXA= 36000) NBOND= 5206(MAXB= 36000) NTHETA= 6302(MAXT= 36000) NGRP= 1364(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= 5713(MAXA= 36000) NBOND= 4774(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 1148(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= 6361(MAXA= 36000) NBOND= 5206(MAXB= 36000) NTHETA= 6302(MAXT= 36000) NGRP= 1364(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= 5713(MAXA= 36000) NBOND= 4774(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 1148(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= 6361(MAXA= 36000) NBOND= 5206(MAXB= 36000) NTHETA= 6302(MAXT= 36000) NGRP= 1364(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= 5881(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 6142(MAXT= 36000) NGRP= 1204(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= 6529(MAXA= 36000) NBOND= 5318(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1420(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= 5896(MAXA= 36000) NBOND= 4896(MAXB= 36000) NTHETA= 6147(MAXT= 36000) NGRP= 1209(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= 6544(MAXA= 36000) NBOND= 5328(MAXB= 36000) NTHETA= 6363(MAXT= 36000) NGRP= 1425(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= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(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= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(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= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(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= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(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= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(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= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(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= 6166(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 6237(MAXT= 36000) NGRP= 1299(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= 6814(MAXA= 36000) NBOND= 5508(MAXB= 36000) NTHETA= 6453(MAXT= 36000) NGRP= 1515(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= 6382(MAXA= 36000) NBOND= 5220(MAXB= 36000) NTHETA= 6309(MAXT= 36000) NGRP= 1371(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= 7030(MAXA= 36000) NBOND= 5652(MAXB= 36000) NTHETA= 6525(MAXT= 36000) NGRP= 1587(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= 6610(MAXA= 36000) NBOND= 5372(MAXB= 36000) NTHETA= 6385(MAXT= 36000) NGRP= 1447(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= 7258(MAXA= 36000) NBOND= 5804(MAXB= 36000) NTHETA= 6601(MAXT= 36000) NGRP= 1663(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= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(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= 7261(MAXA= 36000) NBOND= 5806(MAXB= 36000) NTHETA= 6602(MAXT= 36000) NGRP= 1664(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= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(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= 7261(MAXA= 36000) NBOND= 5806(MAXB= 36000) NTHETA= 6602(MAXT= 36000) NGRP= 1664(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= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(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= 7261(MAXA= 36000) NBOND= 5806(MAXB= 36000) NTHETA= 6602(MAXT= 36000) NGRP= 1664(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= 6619(MAXA= 36000) NBOND= 5378(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1450(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5378(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1450(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(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= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(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= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(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= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(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= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(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= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(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= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(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= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(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= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(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= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000) NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(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= 6697(MAXA= 36000) NBOND= 5430(MAXB= 36000) NTHETA= 6414(MAXT= 36000) NGRP= 1476(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= 7345(MAXA= 36000) NBOND= 5862(MAXB= 36000) NTHETA= 6630(MAXT= 36000) NGRP= 1692(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= 6841(MAXA= 36000) NBOND= 5526(MAXB= 36000) NTHETA= 6462(MAXT= 36000) NGRP= 1524(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= 7489(MAXA= 36000) NBOND= 5958(MAXB= 36000) NTHETA= 6678(MAXT= 36000) NGRP= 1740(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(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= 7078(MAXA= 36000) NBOND= 5684(MAXB= 36000) NTHETA= 6541(MAXT= 36000) NGRP= 1603(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= 7726(MAXA= 36000) NBOND= 6116(MAXB= 36000) NTHETA= 6757(MAXT= 36000) NGRP= 1819(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= 7150(MAXA= 36000) NBOND= 5732(MAXB= 36000) NTHETA= 6565(MAXT= 36000) NGRP= 1627(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= 7798(MAXA= 36000) NBOND= 6164(MAXB= 36000) NTHETA= 6781(MAXT= 36000) NGRP= 1843(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= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(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= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(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= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(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= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(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= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(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= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(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= 7414(MAXA= 36000) NBOND= 5908(MAXB= 36000) NTHETA= 6653(MAXT= 36000) NGRP= 1715(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= 8062(MAXA= 36000) NBOND= 6340(MAXB= 36000) NTHETA= 6869(MAXT= 36000) NGRP= 1931(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= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(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= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(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= 7780(MAXA= 36000) NBOND= 6152(MAXB= 36000) NTHETA= 6775(MAXT= 36000) NGRP= 1837(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= 8428(MAXA= 36000) NBOND= 6584(MAXB= 36000) NTHETA= 6991(MAXT= 36000) NGRP= 2053(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= 7780(MAXA= 36000) NBOND= 6152(MAXB= 36000) NTHETA= 6775(MAXT= 36000) NGRP= 1837(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= 8428(MAXA= 36000) NBOND= 6584(MAXB= 36000) NTHETA= 6991(MAXT= 36000) NGRP= 2053(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= 7780(MAXA= 36000) NBOND= 6152(MAXB= 36000) NTHETA= 6775(MAXT= 36000) NGRP= 1837(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= 8428(MAXA= 36000) NBOND= 6584(MAXB= 36000) NTHETA= 6991(MAXT= 36000) NGRP= 2053(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= 7795(MAXA= 36000) NBOND= 6162(MAXB= 36000) NTHETA= 6780(MAXT= 36000) NGRP= 1842(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= 8443(MAXA= 36000) NBOND= 6594(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 2058(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= 7978(MAXA= 36000) NBOND= 6284(MAXB= 36000) NTHETA= 6841(MAXT= 36000) NGRP= 1903(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= 8626(MAXA= 36000) NBOND= 6716(MAXB= 36000) NTHETA= 7057(MAXT= 36000) NGRP= 2119(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= 7999(MAXA= 36000) NBOND= 6298(MAXB= 36000) NTHETA= 6848(MAXT= 36000) NGRP= 1910(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= 8647(MAXA= 36000) NBOND= 6730(MAXB= 36000) NTHETA= 7064(MAXT= 36000) NGRP= 2126(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= 7999(MAXA= 36000) NBOND= 6298(MAXB= 36000) NTHETA= 6848(MAXT= 36000) NGRP= 1910(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= 8647(MAXA= 36000) NBOND= 6730(MAXB= 36000) NTHETA= 7064(MAXT= 36000) NGRP= 2126(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= 7999(MAXA= 36000) NBOND= 6298(MAXB= 36000) NTHETA= 6848(MAXT= 36000) NGRP= 1910(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= 8647(MAXA= 36000) NBOND= 6730(MAXB= 36000) NTHETA= 7064(MAXT= 36000) NGRP= 2126(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= 7999(MAXA= 36000) NBOND= 6298(MAXB= 36000) NTHETA= 6848(MAXT= 36000) NGRP= 1910(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= 8647(MAXA= 36000) NBOND= 6730(MAXB= 36000) NTHETA= 7064(MAXT= 36000) NGRP= 2126(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= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(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= 8788(MAXA= 36000) NBOND= 6824(MAXB= 36000) NTHETA= 7111(MAXT= 36000) NGRP= 2173(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= 8185(MAXA= 36000) NBOND= 6422(MAXB= 36000) NTHETA= 6910(MAXT= 36000) NGRP= 1972(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= 8833(MAXA= 36000) NBOND= 6854(MAXB= 36000) NTHETA= 7126(MAXT= 36000) NGRP= 2188(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= 8185(MAXA= 36000) NBOND= 6422(MAXB= 36000) NTHETA= 6910(MAXT= 36000) NGRP= 1972(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= 8833(MAXA= 36000) NBOND= 6854(MAXB= 36000) NTHETA= 7126(MAXT= 36000) NGRP= 2188(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= 8185(MAXA= 36000) NBOND= 6422(MAXB= 36000) NTHETA= 6910(MAXT= 36000) NGRP= 1972(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= 8833(MAXA= 36000) NBOND= 6854(MAXB= 36000) NTHETA= 7126(MAXT= 36000) NGRP= 2188(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= 8185(MAXA= 36000) NBOND= 6422(MAXB= 36000) NTHETA= 6910(MAXT= 36000) NGRP= 1972(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= 8833(MAXA= 36000) NBOND= 6854(MAXB= 36000) NTHETA= 7126(MAXT= 36000) NGRP= 2188(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= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 8191(MAXA= 36000) NBOND= 6426(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1974(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(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= 8848(MAXA= 36000) NBOND= 6864(MAXB= 36000) NTHETA= 7131(MAXT= 36000) NGRP= 2193(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= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(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= 8848(MAXA= 36000) NBOND= 6864(MAXB= 36000) NTHETA= 7131(MAXT= 36000) NGRP= 2193(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= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(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= 8848(MAXA= 36000) NBOND= 6864(MAXB= 36000) NTHETA= 7131(MAXT= 36000) NGRP= 2193(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= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(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= 8848(MAXA= 36000) NBOND= 6864(MAXB= 36000) NTHETA= 7131(MAXT= 36000) NGRP= 2193(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= 8212(MAXA= 36000) NBOND= 6440(MAXB= 36000) NTHETA= 6919(MAXT= 36000) NGRP= 1981(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= 8860(MAXA= 36000) NBOND= 6872(MAXB= 36000) NTHETA= 7135(MAXT= 36000) NGRP= 2197(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= 8374(MAXA= 36000) NBOND= 6548(MAXB= 36000) NTHETA= 6973(MAXT= 36000) NGRP= 2035(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= 9022(MAXA= 36000) NBOND= 6980(MAXB= 36000) NTHETA= 7189(MAXT= 36000) NGRP= 2251(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= 8392(MAXA= 36000) NBOND= 6560(MAXB= 36000) NTHETA= 6979(MAXT= 36000) NGRP= 2041(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= 9040(MAXA= 36000) NBOND= 6992(MAXB= 36000) NTHETA= 7195(MAXT= 36000) NGRP= 2257(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= 8392(MAXA= 36000) NBOND= 6560(MAXB= 36000) NTHETA= 6979(MAXT= 36000) NGRP= 2041(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= 9040(MAXA= 36000) NBOND= 6992(MAXB= 36000) NTHETA= 7195(MAXT= 36000) NGRP= 2257(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= 8392(MAXA= 36000) NBOND= 6560(MAXB= 36000) NTHETA= 6979(MAXT= 36000) NGRP= 2041(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= 9040(MAXA= 36000) NBOND= 6992(MAXB= 36000) NTHETA= 7195(MAXT= 36000) NGRP= 2257(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= 8419(MAXA= 36000) NBOND= 6578(MAXB= 36000) NTHETA= 6988(MAXT= 36000) NGRP= 2050(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9067(MAXA= 36000) NBOND= 7010(MAXB= 36000) NTHETA= 7204(MAXT= 36000) NGRP= 2266(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= 8599(MAXA= 36000) NBOND= 6698(MAXB= 36000) NTHETA= 7048(MAXT= 36000) NGRP= 2110(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= 9247(MAXA= 36000) NBOND= 7130(MAXB= 36000) NTHETA= 7264(MAXT= 36000) NGRP= 2326(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= 8605(MAXA= 36000) NBOND= 6702(MAXB= 36000) NTHETA= 7050(MAXT= 36000) NGRP= 2112(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= 9253(MAXA= 36000) NBOND= 7134(MAXB= 36000) NTHETA= 7266(MAXT= 36000) NGRP= 2328(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= 8605(MAXA= 36000) NBOND= 6702(MAXB= 36000) NTHETA= 7050(MAXT= 36000) NGRP= 2112(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= 9253(MAXA= 36000) NBOND= 7134(MAXB= 36000) NTHETA= 7266(MAXT= 36000) NGRP= 2328(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= 8605(MAXA= 36000) NBOND= 6702(MAXB= 36000) NTHETA= 7050(MAXT= 36000) NGRP= 2112(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= 9253(MAXA= 36000) NBOND= 7134(MAXB= 36000) NTHETA= 7266(MAXT= 36000) NGRP= 2328(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= 8629(MAXA= 36000) NBOND= 6718(MAXB= 36000) NTHETA= 7058(MAXT= 36000) NGRP= 2120(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= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000) NTHETA= 7274(MAXT= 36000) NGRP= 2336(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= 8815(MAXA= 36000) NBOND= 6842(MAXB= 36000) NTHETA= 7120(MAXT= 36000) NGRP= 2182(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= 9463(MAXA= 36000) NBOND= 7274(MAXB= 36000) NTHETA= 7336(MAXT= 36000) NGRP= 2398(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 9487(MAXA= 36000) NBOND= 7290(MAXB= 36000) NTHETA= 7344(MAXT= 36000) NGRP= 2406(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 9487(MAXA= 36000) NBOND= 7290(MAXB= 36000) NTHETA= 7344(MAXT= 36000) NGRP= 2406(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 9487(MAXA= 36000) NBOND= 7290(MAXB= 36000) NTHETA= 7344(MAXT= 36000) NGRP= 2406(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= 8839(MAXA= 36000) NBOND= 6858(MAXB= 36000) NTHETA= 7128(MAXT= 36000) NGRP= 2190(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= 9487(MAXA= 36000) NBOND= 7290(MAXB= 36000) NTHETA= 7344(MAXT= 36000) NGRP= 2406(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000) NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000) NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9061(MAXA= 36000) NBOND= 7006(MAXB= 36000) NTHETA= 7202(MAXT= 36000) NGRP= 2264(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= 9709(MAXA= 36000) NBOND= 7438(MAXB= 36000) NTHETA= 7418(MAXT= 36000) NGRP= 2480(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= 9061(MAXA= 36000) NBOND= 7006(MAXB= 36000) NTHETA= 7202(MAXT= 36000) NGRP= 2264(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= 9709(MAXA= 36000) NBOND= 7438(MAXB= 36000) NTHETA= 7418(MAXT= 36000) NGRP= 2480(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= 9061(MAXA= 36000) NBOND= 7006(MAXB= 36000) NTHETA= 7202(MAXT= 36000) NGRP= 2264(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= 9709(MAXA= 36000) NBOND= 7438(MAXB= 36000) NTHETA= 7418(MAXT= 36000) NGRP= 2480(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= 9061(MAXA= 36000) NBOND= 7006(MAXB= 36000) NTHETA= 7202(MAXT= 36000) NGRP= 2264(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= 9709(MAXA= 36000) NBOND= 7438(MAXB= 36000) NTHETA= 7418(MAXT= 36000) NGRP= 2480(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= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(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= 9721(MAXA= 36000) NBOND= 7446(MAXB= 36000) NTHETA= 7422(MAXT= 36000) NGRP= 2484(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= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(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= 9721(MAXA= 36000) NBOND= 7446(MAXB= 36000) NTHETA= 7422(MAXT= 36000) NGRP= 2484(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= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(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= 9721(MAXA= 36000) NBOND= 7446(MAXB= 36000) NTHETA= 7422(MAXT= 36000) NGRP= 2484(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= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(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= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(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 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 3 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 1 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN: 2 atoms have been selected out of 9073 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 9073 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9073 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9073 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9073 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6279 atoms have been selected out of 9073 SELRPN: 6279 atoms have been selected out of 9073 SELRPN: 6279 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9073 SELRPN: 2794 atoms have been selected out of 9073 SELRPN: 2794 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18837 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 863766 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18175.480 grad(E)=10.246 E(BOND)=2.918 E(ANGL)=4.985 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1381.779 E(ELEC)=-20791.172 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18269.158 grad(E)=9.177 E(BOND)=5.434 E(ANGL)=8.649 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1373.610 E(ELEC)=-20882.861 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18572.851 grad(E)=7.556 E(BOND)=165.935 E(ANGL)=237.670 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1319.488 E(ELEC)=-21521.953 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18863.484 grad(E)=5.707 E(BOND)=384.305 E(ANGL)=103.593 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1283.702 E(ELEC)=-21861.093 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18989.379 grad(E)=6.298 E(BOND)=792.251 E(ANGL)=21.071 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1244.425 E(ELEC)=-22273.135 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19396.316 grad(E)=5.599 E(BOND)=864.026 E(ANGL)=25.631 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1253.034 E(ELEC)=-22765.016 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19662.424 grad(E)=8.429 E(BOND)=1404.294 E(ANGL)=64.501 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1294.263 E(ELEC)=-23651.491 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20297.776 grad(E)=11.979 E(BOND)=1160.027 E(ANGL)=181.465 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1395.530 E(ELEC)=-24260.807 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20300.415 grad(E)=11.335 E(BOND)=1160.134 E(ANGL)=152.098 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1386.315 E(ELEC)=-24224.972 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21009.485 grad(E)=8.746 E(BOND)=1081.503 E(ANGL)=127.139 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1477.384 E(ELEC)=-24921.520 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21009.487 grad(E)=8.736 E(BOND)=1081.296 E(ANGL)=126.628 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1477.189 E(ELEC)=-24920.609 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21278.060 grad(E)=7.096 E(BOND)=639.680 E(ANGL)=95.300 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1461.269 E(ELEC)=-24700.319 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21294.442 grad(E)=5.728 E(BOND)=700.636 E(ANGL)=58.591 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1463.609 E(ELEC)=-24743.286 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21421.747 grad(E)=4.733 E(BOND)=546.827 E(ANGL)=27.852 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1457.031 E(ELEC)=-24679.466 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21454.133 grad(E)=5.540 E(BOND)=456.623 E(ANGL)=37.817 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1452.616 E(ELEC)=-24627.197 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21563.512 grad(E)=6.297 E(BOND)=336.458 E(ANGL)=190.161 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1423.426 E(ELEC)=-24739.566 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21570.060 grad(E)=5.476 E(BOND)=354.469 E(ANGL)=139.072 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1428.417 E(ELEC)=-24718.028 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21745.543 grad(E)=5.164 E(BOND)=283.822 E(ANGL)=130.942 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1411.114 E(ELEC)=-24797.430 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-21906.856 grad(E)=7.053 E(BOND)=310.790 E(ANGL)=135.828 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1393.955 E(ELEC)=-24973.437 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 864066 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22218.422 grad(E)=8.161 E(BOND)=596.283 E(ANGL)=97.923 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1338.927 E(ELEC)=-25477.564 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22219.909 grad(E)=7.839 E(BOND)=568.870 E(ANGL)=89.455 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1340.790 E(ELEC)=-25445.033 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 0.0005 ----------------------- | Etotal =-22419.112 grad(E)=6.214 E(BOND)=1002.959 E(ANGL)=64.656 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1273.533 E(ELEC)=-25986.269 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-22450.969 grad(E)=4.832 E(BOND)=843.686 E(ANGL)=30.641 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1288.811 E(ELEC)=-25840.116 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22526.204 grad(E)=4.368 E(BOND)=759.897 E(ANGL)=34.137 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1281.935 E(ELEC)=-25828.182 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22570.920 grad(E)=5.083 E(BOND)=683.787 E(ANGL)=56.857 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1272.140 E(ELEC)=-25809.713 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22680.648 grad(E)=6.104 E(BOND)=488.556 E(ANGL)=78.702 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1279.003 E(ELEC)=-25752.918 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-22681.795 grad(E)=5.741 E(BOND)=502.868 E(ANGL)=69.409 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1278.011 E(ELEC)=-25758.091 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22843.017 grad(E)=5.081 E(BOND)=439.450 E(ANGL)=76.074 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1310.563 E(ELEC)=-25895.114 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22881.331 grad(E)=5.913 E(BOND)=446.457 E(ANGL)=109.650 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1349.416 E(ELEC)=-26012.864 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22922.213 grad(E)=8.846 E(BOND)=465.154 E(ANGL)=158.745 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1384.146 E(ELEC)=-26156.266 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-22989.832 grad(E)=5.194 E(BOND)=442.824 E(ANGL)=64.906 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1366.621 E(ELEC)=-26090.191 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-23114.895 grad(E)=4.297 E(BOND)=504.843 E(ANGL)=45.080 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1383.701 E(ELEC)=-26274.527 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-23178.633 grad(E)=5.605 E(BOND)=689.308 E(ANGL)=66.299 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1420.636 E(ELEC)=-26580.885 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-23182.891 grad(E)=5.024 E(BOND)=644.684 E(ANGL)=54.562 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1412.515 E(ELEC)=-26520.662 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-23326.259 grad(E)=5.415 E(BOND)=846.940 E(ANGL)=65.371 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1475.712 E(ELEC)=-26940.290 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-23326.750 grad(E)=5.570 E(BOND)=864.771 E(ANGL)=69.193 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1480.712 E(ELEC)=-26967.435 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 865048 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-23488.752 grad(E)=5.776 E(BOND)=744.937 E(ANGL)=55.056 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1563.712 E(ELEC)=-27078.466 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-23488.800 grad(E)=5.709 E(BOND)=745.951 E(ANGL)=53.701 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1562.094 E(ELEC)=-27076.556 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-23654.281 grad(E)=4.669 E(BOND)=613.793 E(ANGL)=61.044 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1647.399 E(ELEC)=-27202.525 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-23655.549 grad(E)=4.819 E(BOND)=608.789 E(ANGL)=67.424 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1657.038 E(ELEC)=-27214.809 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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 | ------------------------------------------------------------------------------- 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 9073 X-PLOR> vector do (refx=x) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27219 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 865204 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 =-23655.549 grad(E)=4.819 E(BOND)=608.789 E(ANGL)=67.424 | | E(DIHE)=1188.218 E(IMPR)=0.018 E(VDW )=1657.038 E(ELEC)=-27214.809 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=30.337 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23665.341 grad(E)=4.622 E(BOND)=605.150 E(ANGL)=65.298 | | E(DIHE)=1188.049 E(IMPR)=0.019 E(VDW )=1653.756 E(ELEC)=-27215.055 | | E(HARM)=0.001 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=30.210 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-23734.749 grad(E)=3.347 E(BOND)=584.605 E(ANGL)=51.771 | | E(DIHE)=1186.530 E(IMPR)=0.053 E(VDW )=1624.646 E(ELEC)=-27217.241 | | E(HARM)=0.114 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=29.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-23775.773 grad(E)=4.373 E(BOND)=596.438 E(ANGL)=51.077 | | E(DIHE)=1184.169 E(IMPR)=0.218 E(VDW )=1580.675 E(ELEC)=-27220.563 | | E(HARM)=0.660 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=27.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23935.001 grad(E)=3.323 E(BOND)=574.479 E(ANGL)=65.535 | | E(DIHE)=1180.809 E(IMPR)=1.353 E(VDW )=1505.087 E(ELEC)=-27293.598 | | E(HARM)=2.466 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=23.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24029.857 grad(E)=5.174 E(BOND)=640.241 E(ANGL)=115.900 | | E(DIHE)=1175.629 E(IMPR)=5.223 E(VDW )=1399.947 E(ELEC)=-27406.387 | | E(HARM)=8.675 E(CDIH)=11.972 E(NCS )=0.000 E(NOE )=18.943 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-24275.700 grad(E)=6.216 E(BOND)=591.731 E(ANGL)=257.177 | | E(DIHE)=1166.719 E(IMPR)=19.563 E(VDW )=1279.714 E(ELEC)=-27646.246 | | E(HARM)=29.639 E(CDIH)=12.456 E(NCS )=0.000 E(NOE )=13.548 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-24275.996 grad(E)=6.003 E(BOND)=588.054 E(ANGL)=250.576 | | E(DIHE)=1167.005 E(IMPR)=18.929 E(VDW )=1283.118 E(ELEC)=-27638.292 | | E(HARM)=28.688 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=13.680 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-24495.088 grad(E)=4.517 E(BOND)=471.343 E(ANGL)=323.748 | | E(DIHE)=1157.528 E(IMPR)=40.426 E(VDW )=1218.001 E(ELEC)=-27790.544 | | E(HARM)=63.404 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=11.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-24497.572 grad(E)=4.063 E(BOND)=466.898 E(ANGL)=312.295 | | E(DIHE)=1158.390 E(IMPR)=38.016 E(VDW )=1222.802 E(ELEC)=-27776.252 | | E(HARM)=59.366 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=11.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-24604.516 grad(E)=3.556 E(BOND)=506.338 E(ANGL)=320.116 | | E(DIHE)=1155.243 E(IMPR)=43.965 E(VDW )=1207.469 E(ELEC)=-27925.893 | | E(HARM)=73.743 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=10.833 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-24605.890 grad(E)=3.927 E(BOND)=521.264 E(ANGL)=322.440 | | E(DIHE)=1154.853 E(IMPR)=44.773 E(VDW )=1205.783 E(ELEC)=-27944.816 | | E(HARM)=75.748 E(CDIH)=3.270 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24721.246 grad(E)=3.365 E(BOND)=650.135 E(ANGL)=286.486 | | E(DIHE)=1154.077 E(IMPR)=46.942 E(VDW )=1194.869 E(ELEC)=-28156.158 | | E(HARM)=88.861 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=11.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-24725.578 grad(E)=3.922 E(BOND)=697.538 E(ANGL)=281.963 | | E(DIHE)=1153.926 E(IMPR)=47.573 E(VDW )=1192.754 E(ELEC)=-28205.888 | | E(HARM)=92.338 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=11.614 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-24802.404 grad(E)=4.561 E(BOND)=798.715 E(ANGL)=211.261 | | E(DIHE)=1153.392 E(IMPR)=46.554 E(VDW )=1193.633 E(ELEC)=-28331.579 | | E(HARM)=107.023 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=13.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-24812.310 grad(E)=3.447 E(BOND)=753.055 E(ANGL)=222.018 | | E(DIHE)=1153.491 E(IMPR)=46.639 E(VDW )=1192.879 E(ELEC)=-28299.792 | | E(HARM)=102.867 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=12.980 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-24894.157 grad(E)=3.006 E(BOND)=712.720 E(ANGL)=198.266 | | E(DIHE)=1153.814 E(IMPR)=43.806 E(VDW )=1202.680 E(ELEC)=-28332.296 | | E(HARM)=108.246 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=14.199 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-24902.747 grad(E)=3.806 E(BOND)=713.188 E(ANGL)=194.869 | | E(DIHE)=1154.002 E(IMPR)=42.834 E(VDW )=1207.782 E(ELEC)=-28346.805 | | E(HARM)=111.190 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=14.865 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-24990.775 grad(E)=3.069 E(BOND)=599.714 E(ANGL)=192.423 | | E(DIHE)=1154.914 E(IMPR)=38.864 E(VDW )=1231.497 E(ELEC)=-28351.671 | | E(HARM)=118.989 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=17.279 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-24990.839 grad(E)=3.004 E(BOND)=601.120 E(ANGL)=191.908 | | E(DIHE)=1154.887 E(IMPR)=38.938 E(VDW )=1230.804 E(ELEC)=-28351.549 | | E(HARM)=118.739 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=17.206 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25047.061 grad(E)=3.129 E(BOND)=526.874 E(ANGL)=172.059 | | E(DIHE)=1153.143 E(IMPR)=37.703 E(VDW )=1230.066 E(ELEC)=-28315.346 | | E(HARM)=125.910 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=17.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25047.679 grad(E)=2.819 E(BOND)=529.581 E(ANGL)=172.613 | | E(DIHE)=1153.307 E(IMPR)=37.794 E(VDW )=1230.058 E(ELEC)=-28318.761 | | E(HARM)=125.169 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=17.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 865491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25116.921 grad(E)=2.310 E(BOND)=502.792 E(ANGL)=171.012 | | E(DIHE)=1151.640 E(IMPR)=37.661 E(VDW )=1231.569 E(ELEC)=-28366.537 | | E(HARM)=133.626 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=17.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-25129.052 grad(E)=3.323 E(BOND)=506.090 E(ANGL)=178.737 | | E(DIHE)=1150.605 E(IMPR)=37.787 E(VDW )=1233.219 E(ELEC)=-28396.483 | | E(HARM)=139.597 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=17.041 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25226.320 grad(E)=2.893 E(BOND)=522.561 E(ANGL)=206.383 | | E(DIHE)=1146.552 E(IMPR)=40.239 E(VDW )=1233.448 E(ELEC)=-28553.899 | | E(HARM)=159.098 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=15.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25230.210 grad(E)=3.483 E(BOND)=538.087 E(ANGL)=218.925 | | E(DIHE)=1145.603 E(IMPR)=40.993 E(VDW )=1234.047 E(ELEC)=-28592.041 | | E(HARM)=164.400 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=15.660 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25310.817 grad(E)=3.837 E(BOND)=550.538 E(ANGL)=239.349 | | E(DIHE)=1139.279 E(IMPR)=46.274 E(VDW )=1248.008 E(ELEC)=-28756.799 | | E(HARM)=199.994 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=15.004 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25314.388 grad(E)=3.139 E(BOND)=537.401 E(ANGL)=231.200 | | E(DIHE)=1140.298 E(IMPR)=45.254 E(VDW )=1245.135 E(ELEC)=-28728.637 | | E(HARM)=193.407 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=15.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25395.917 grad(E)=2.726 E(BOND)=579.104 E(ANGL)=251.786 | | E(DIHE)=1136.419 E(IMPR)=49.041 E(VDW )=1262.937 E(ELEC)=-28918.757 | | E(HARM)=223.441 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=15.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25399.083 grad(E)=3.276 E(BOND)=601.066 E(ANGL)=259.573 | | E(DIHE)=1135.557 E(IMPR)=50.040 E(VDW )=1267.722 E(ELEC)=-28964.456 | | E(HARM)=231.214 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=15.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-25492.306 grad(E)=3.105 E(BOND)=674.500 E(ANGL)=263.722 | | E(DIHE)=1132.323 E(IMPR)=55.322 E(VDW )=1288.505 E(ELEC)=-29201.990 | | E(HARM)=275.668 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=16.056 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-25493.246 grad(E)=3.425 E(BOND)=689.457 E(ANGL)=265.727 | | E(DIHE)=1131.990 E(IMPR)=55.974 E(VDW )=1291.169 E(ELEC)=-29228.530 | | E(HARM)=281.019 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=16.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 865997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-25584.203 grad(E)=3.267 E(BOND)=708.064 E(ANGL)=246.384 | | E(DIHE)=1127.607 E(IMPR)=62.659 E(VDW )=1307.725 E(ELEC)=-29395.585 | | E(HARM)=336.804 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=17.234 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-25584.275 grad(E)=3.176 E(BOND)=705.865 E(ANGL)=246.377 | | E(DIHE)=1127.722 E(IMPR)=62.457 E(VDW )=1307.173 E(ELEC)=-29391.011 | | E(HARM)=335.169 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=17.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25658.741 grad(E)=3.012 E(BOND)=698.879 E(ANGL)=272.282 | | E(DIHE)=1124.446 E(IMPR)=69.425 E(VDW )=1316.789 E(ELEC)=-29548.933 | | E(HARM)=386.139 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=18.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25658.936 grad(E)=2.860 E(BOND)=696.730 E(ANGL)=270.074 | | E(DIHE)=1124.598 E(IMPR)=69.058 E(VDW )=1316.207 E(ELEC)=-29541.240 | | E(HARM)=383.522 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=18.377 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-25718.008 grad(E)=2.707 E(BOND)=657.684 E(ANGL)=290.396 | | E(DIHE)=1122.253 E(IMPR)=75.455 E(VDW )=1311.767 E(ELEC)=-29611.937 | | E(HARM)=414.227 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=18.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25718.018 grad(E)=2.739 E(BOND)=657.689 E(ANGL)=290.832 | | E(DIHE)=1122.225 E(IMPR)=75.548 E(VDW )=1311.732 E(ELEC)=-29612.855 | | E(HARM)=414.646 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=18.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-25775.160 grad(E)=2.391 E(BOND)=604.991 E(ANGL)=313.436 | | E(DIHE)=1120.147 E(IMPR)=81.895 E(VDW )=1300.671 E(ELEC)=-29651.469 | | E(HARM)=436.144 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=16.927 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25775.493 grad(E)=2.558 E(BOND)=603.486 E(ANGL)=316.260 | | E(DIHE)=1119.996 E(IMPR)=82.489 E(VDW )=1299.961 E(ELEC)=-29654.658 | | E(HARM)=438.043 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=16.841 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27219 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26213.536 grad(E)=2.599 E(BOND)=603.486 E(ANGL)=316.260 | | E(DIHE)=1119.996 E(IMPR)=82.489 E(VDW )=1299.961 E(ELEC)=-29654.658 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=16.841 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-26222.643 grad(E)=2.160 E(BOND)=600.244 E(ANGL)=315.936 | | E(DIHE)=1119.894 E(IMPR)=82.379 E(VDW )=1299.691 E(ELEC)=-29659.484 | | E(HARM)=0.004 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=16.789 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-26241.209 grad(E)=1.915 E(BOND)=603.741 E(ANGL)=317.720 | | E(DIHE)=1119.447 E(IMPR)=81.911 E(VDW )=1298.538 E(ELEC)=-29681.407 | | E(HARM)=0.121 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=16.563 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26264.396 grad(E)=1.404 E(BOND)=601.187 E(ANGL)=309.858 | | E(DIHE)=1119.058 E(IMPR)=81.102 E(VDW )=1298.009 E(ELEC)=-29692.050 | | E(HARM)=0.292 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=16.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-26274.349 grad(E)=2.055 E(BOND)=611.507 E(ANGL)=303.497 | | E(DIHE)=1118.621 E(IMPR)=80.241 E(VDW )=1297.572 E(ELEC)=-29704.931 | | E(HARM)=0.709 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=15.990 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-26313.515 grad(E)=1.902 E(BOND)=605.250 E(ANGL)=284.904 | | E(DIHE)=1118.230 E(IMPR)=78.646 E(VDW )=1299.400 E(ELEC)=-29722.085 | | E(HARM)=2.141 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=15.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-26314.802 grad(E)=2.268 E(BOND)=608.177 E(ANGL)=283.011 | | E(DIHE)=1118.170 E(IMPR)=78.383 E(VDW )=1299.936 E(ELEC)=-29725.805 | | E(HARM)=2.595 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=15.512 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-26356.956 grad(E)=2.251 E(BOND)=624.484 E(ANGL)=297.294 | | E(DIHE)=1117.509 E(IMPR)=77.155 E(VDW )=1302.784 E(ELEC)=-29803.671 | | E(HARM)=6.182 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=15.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-26357.040 grad(E)=2.350 E(BOND)=626.301 E(ANGL)=298.566 | | E(DIHE)=1117.484 E(IMPR)=77.121 E(VDW )=1302.962 E(ELEC)=-29807.305 | | E(HARM)=6.399 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=15.303 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-26402.043 grad(E)=2.035 E(BOND)=620.466 E(ANGL)=302.508 | | E(DIHE)=1116.631 E(IMPR)=76.907 E(VDW )=1309.159 E(ELEC)=-29859.312 | | E(HARM)=12.236 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=15.364 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-26402.245 grad(E)=2.172 E(BOND)=622.128 E(ANGL)=303.363 | | E(DIHE)=1116.578 E(IMPR)=76.924 E(VDW )=1309.682 E(ELEC)=-29863.042 | | E(HARM)=12.750 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=15.387 | | 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 =-26440.452 grad(E)=2.499 E(BOND)=609.679 E(ANGL)=298.553 | | E(DIHE)=1115.872 E(IMPR)=77.553 E(VDW )=1319.455 E(ELEC)=-29899.833 | | E(HARM)=20.266 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=15.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-26440.455 grad(E)=2.476 E(BOND)=609.527 E(ANGL)=298.540 | | E(DIHE)=1115.878 E(IMPR)=77.545 E(VDW )=1319.359 E(ELEC)=-29899.494 | | E(HARM)=20.186 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=15.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-26492.478 grad(E)=2.026 E(BOND)=612.571 E(ANGL)=306.283 | | E(DIHE)=1115.043 E(IMPR)=78.753 E(VDW )=1329.811 E(ELEC)=-29981.799 | | E(HARM)=30.101 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=15.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-26500.508 grad(E)=2.868 E(BOND)=628.401 E(ANGL)=316.192 | | E(DIHE)=1114.620 E(IMPR)=79.596 E(VDW )=1336.496 E(ELEC)=-30029.713 | | E(HARM)=37.070 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=15.022 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-26576.839 grad(E)=2.348 E(BOND)=617.265 E(ANGL)=322.421 | | E(DIHE)=1112.591 E(IMPR)=82.607 E(VDW )=1351.267 E(ELEC)=-30140.643 | | E(HARM)=60.318 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=14.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26582.486 grad(E)=3.037 E(BOND)=627.004 E(ANGL)=329.652 | | E(DIHE)=1111.945 E(IMPR)=83.875 E(VDW )=1357.373 E(ELEC)=-30180.713 | | E(HARM)=70.303 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=14.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 867025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-26627.081 grad(E)=3.940 E(BOND)=650.626 E(ANGL)=352.666 | | E(DIHE)=1109.221 E(IMPR)=89.769 E(VDW )=1378.418 E(ELEC)=-30341.146 | | E(HARM)=115.752 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=13.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-26638.585 grad(E)=2.560 E(BOND)=624.502 E(ANGL)=341.468 | | E(DIHE)=1110.010 E(IMPR)=87.758 E(VDW )=1371.115 E(ELEC)=-30290.503 | | E(HARM)=100.096 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=13.828 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-26687.188 grad(E)=2.166 E(BOND)=636.098 E(ANGL)=353.513 | | E(DIHE)=1108.355 E(IMPR)=90.605 E(VDW )=1381.344 E(ELEC)=-30397.836 | | E(HARM)=123.897 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=13.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-26689.521 grad(E)=2.663 E(BOND)=647.619 E(ANGL)=358.436 | | E(DIHE)=1107.926 E(IMPR)=91.443 E(VDW )=1384.399 E(ELEC)=-30427.291 | | E(HARM)=130.936 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=13.159 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26751.109 grad(E)=2.460 E(BOND)=656.412 E(ANGL)=364.253 | | E(DIHE)=1105.145 E(IMPR)=94.587 E(VDW )=1398.272 E(ELEC)=-30551.816 | | E(HARM)=165.946 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=12.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-26753.751 grad(E)=3.010 E(BOND)=667.868 E(ANGL)=368.080 | | E(DIHE)=1104.461 E(IMPR)=95.500 E(VDW )=1402.249 E(ELEC)=-30584.051 | | E(HARM)=175.769 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=12.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-26820.153 grad(E)=2.579 E(BOND)=660.783 E(ANGL)=375.231 | | E(DIHE)=1101.057 E(IMPR)=99.030 E(VDW )=1421.962 E(ELEC)=-30720.563 | | E(HARM)=227.032 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=11.663 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-26820.230 grad(E)=2.663 E(BOND)=662.081 E(ANGL)=375.932 | | E(DIHE)=1100.944 E(IMPR)=99.173 E(VDW )=1422.742 E(ELEC)=-30725.428 | | E(HARM)=228.993 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=11.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-26869.553 grad(E)=2.578 E(BOND)=655.038 E(ANGL)=395.810 | | E(DIHE)=1098.937 E(IMPR)=101.456 E(VDW )=1442.233 E(ELEC)=-30851.740 | | E(HARM)=272.850 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=11.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-26869.674 grad(E)=2.457 E(BOND)=653.632 E(ANGL)=394.429 | | E(DIHE)=1099.027 E(IMPR)=101.334 E(VDW )=1441.241 E(ELEC)=-30845.745 | | E(HARM)=270.663 E(CDIH)=4.347 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-26913.098 grad(E)=2.223 E(BOND)=642.092 E(ANGL)=399.429 | | E(DIHE)=1097.153 E(IMPR)=102.016 E(VDW )=1456.409 E(ELEC)=-30931.715 | | E(HARM)=306.565 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=11.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-26913.169 grad(E)=2.309 E(BOND)=642.868 E(ANGL)=399.919 | | E(DIHE)=1097.078 E(IMPR)=102.054 E(VDW )=1457.091 E(ELEC)=-30935.339 | | E(HARM)=308.143 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=11.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-26953.047 grad(E)=2.311 E(BOND)=638.505 E(ANGL)=388.931 | | E(DIHE)=1096.101 E(IMPR)=101.623 E(VDW )=1469.432 E(ELEC)=-31003.566 | | E(HARM)=340.478 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=11.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-26953.095 grad(E)=2.391 E(BOND)=639.413 E(ANGL)=388.733 | | E(DIHE)=1096.068 E(IMPR)=101.618 E(VDW )=1469.908 E(ELEC)=-31006.031 | | E(HARM)=341.692 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=11.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 868093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-27001.319 grad(E)=2.113 E(BOND)=649.044 E(ANGL)=380.468 | | E(DIHE)=1095.541 E(IMPR)=100.862 E(VDW )=1483.709 E(ELEC)=-31102.141 | | E(HARM)=375.551 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=12.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-27003.489 grad(E)=2.584 E(BOND)=658.606 E(ANGL)=380.486 | | E(DIHE)=1095.437 E(IMPR)=100.802 E(VDW )=1487.677 E(ELEC)=-31127.477 | | E(HARM)=384.943 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=12.577 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-27046.474 grad(E)=2.496 E(BOND)=662.340 E(ANGL)=369.256 | | E(DIHE)=1094.052 E(IMPR)=101.067 E(VDW )=1510.518 E(ELEC)=-31233.091 | | E(HARM)=431.189 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=13.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-27047.476 grad(E)=2.148 E(BOND)=657.240 E(ANGL)=369.456 | | E(DIHE)=1094.214 E(IMPR)=100.951 E(VDW )=1507.303 E(ELEC)=-31219.190 | | E(HARM)=424.836 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=13.534 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-27079.578 grad(E)=1.828 E(BOND)=647.859 E(ANGL)=358.745 | | E(DIHE)=1093.506 E(IMPR)=101.952 E(VDW )=1523.494 E(ELEC)=-31275.734 | | E(HARM)=452.765 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=14.242 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-27079.791 grad(E)=1.970 E(BOND)=649.008 E(ANGL)=358.212 | | E(DIHE)=1093.449 E(IMPR)=102.061 E(VDW )=1524.997 E(ELEC)=-31280.746 | | E(HARM)=455.325 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=14.312 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27104.276 grad(E)=1.979 E(BOND)=659.128 E(ANGL)=358.523 | | E(DIHE)=1092.835 E(IMPR)=103.257 E(VDW )=1539.972 E(ELEC)=-31356.244 | | E(HARM)=480.113 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=14.889 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-27104.451 grad(E)=1.831 E(BOND)=656.798 E(ANGL)=358.159 | | E(DIHE)=1092.879 E(IMPR)=103.152 E(VDW )=1538.764 E(ELEC)=-31350.378 | | E(HARM)=478.133 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=14.840 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-27131.192 grad(E)=1.584 E(BOND)=659.100 E(ANGL)=354.990 | | E(DIHE)=1091.852 E(IMPR)=103.988 E(VDW )=1546.444 E(ELEC)=-31400.988 | | E(HARM)=495.510 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=14.866 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.70083 0.69019 -10.11768 velocity [A/ps] : -0.00055 0.01245 0.01096 ang. mom. [amu A/ps] : -64054.81762-215412.81790 -36302.60040 kin. ener. [Kcal/mol] : 0.14936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.70083 0.69019 -10.11768 velocity [A/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)=-24936.491 E(kin)=2690.212 temperature=99.473 | | Etotal =-27626.703 grad(E)=1.635 E(BOND)=659.100 E(ANGL)=354.990 | | E(DIHE)=1091.852 E(IMPR)=103.988 E(VDW )=1546.444 E(ELEC)=-31400.988 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=14.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22451.201 E(kin)=2372.199 temperature=87.714 | | Etotal =-24823.400 grad(E)=16.164 E(BOND)=1483.621 E(ANGL)=942.658 | | E(DIHE)=1086.461 E(IMPR)=146.041 E(VDW )=1459.416 E(ELEC)=-30852.507 | | E(HARM)=880.655 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=23.167 | | 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)=-23386.441 E(kin)=2303.160 temperature=85.161 | | Etotal =-25689.601 grad(E)=13.256 E(BOND)=1172.189 E(ANGL)=768.857 | | E(DIHE)=1088.960 E(IMPR)=125.862 E(VDW )=1584.747 E(ELEC)=-31123.677 | | E(HARM)=669.319 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=18.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=788.626 E(kin)=278.032 temperature=10.280 | | Etotal =646.563 grad(E)=2.345 E(BOND)=155.331 E(ANGL)=134.588 | | E(DIHE)=1.909 E(IMPR)=13.316 E(VDW )=69.194 E(ELEC)=190.944 | | E(HARM)=299.257 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=3.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 870098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22769.707 E(kin)=2725.693 temperature=100.785 | | Etotal =-25495.401 grad(E)=15.432 E(BOND)=1173.521 E(ANGL)=900.977 | | E(DIHE)=1096.006 E(IMPR)=154.540 E(VDW )=1713.408 E(ELEC)=-31380.412 | | E(HARM)=820.457 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22551.377 E(kin)=2770.361 temperature=102.436 | | Etotal =-25321.738 grad(E)=14.486 E(BOND)=1240.121 E(ANGL)=863.980 | | E(DIHE)=1090.377 E(IMPR)=154.152 E(VDW )=1574.030 E(ELEC)=-31167.390 | | E(HARM)=897.841 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=19.085 | | 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 50 steps ----------------------- | E(kin)+E(total)=111.093 E(kin)=197.697 temperature=7.310 | | Etotal =228.187 grad(E)=1.607 E(BOND)=135.112 E(ANGL)=97.166 | | E(DIHE)=3.059 E(IMPR)=4.713 E(VDW )=70.489 E(ELEC)=173.323 | | E(HARM)=50.200 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=1.455 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22968.909 E(kin)=2536.761 temperature=93.799 | | Etotal =-25505.669 grad(E)=13.871 E(BOND)=1206.155 E(ANGL)=816.419 | | E(DIHE)=1089.668 E(IMPR)=140.007 E(VDW )=1579.389 E(ELEC)=-31145.534 | | E(HARM)=783.580 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=18.880 | | 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 100 steps ----------------------- | E(kin)+E(total)=701.049 E(kin)=335.801 temperature=12.417 | | Etotal =518.543 grad(E)=2.102 E(BOND)=149.483 E(ANGL)=126.648 | | E(DIHE)=2.647 E(IMPR)=17.316 E(VDW )=70.049 E(ELEC)=183.652 | | E(HARM)=243.090 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22743.074 E(kin)=2814.918 temperature=104.084 | | Etotal =-25557.992 grad(E)=13.406 E(BOND)=1179.635 E(ANGL)=761.105 | | E(DIHE)=1106.882 E(IMPR)=151.314 E(VDW )=1530.669 E(ELEC)=-31147.805 | | E(HARM)=831.455 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22762.063 E(kin)=2702.676 temperature=99.934 | | Etotal =-25464.739 grad(E)=14.140 E(BOND)=1222.936 E(ANGL)=820.083 | | E(DIHE)=1102.660 E(IMPR)=150.420 E(VDW )=1655.614 E(ELEC)=-31263.541 | | E(HARM)=819.796 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=21.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.075 E(kin)=160.769 temperature=5.945 | | Etotal =154.064 grad(E)=1.286 E(BOND)=122.488 E(ANGL)=69.735 | | E(DIHE)=2.961 E(IMPR)=1.199 E(VDW )=62.445 E(ELEC)=62.212 | | E(HARM)=8.057 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22899.960 E(kin)=2592.066 temperature=95.844 | | Etotal =-25492.026 grad(E)=13.961 E(BOND)=1211.749 E(ANGL)=817.640 | | E(DIHE)=1093.999 E(IMPR)=143.478 E(VDW )=1604.797 E(ELEC)=-31184.869 | | E(HARM)=795.652 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=19.619 | | 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 150 steps ----------------------- | E(kin)+E(total)=580.845 E(kin)=299.846 temperature=11.087 | | Etotal =433.061 grad(E)=1.874 E(BOND)=141.281 E(ANGL)=110.982 | | E(DIHE)=6.716 E(IMPR)=14.983 E(VDW )=76.565 E(ELEC)=163.921 | | E(HARM)=199.270 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.592 | | 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 869091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22858.349 E(kin)=2637.059 temperature=97.507 | | Etotal =-25495.407 grad(E)=14.304 E(BOND)=1239.457 E(ANGL)=810.136 | | E(DIHE)=1107.232 E(IMPR)=139.522 E(VDW )=1614.230 E(ELEC)=-31232.772 | | E(HARM)=801.049 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=18.934 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22802.334 E(kin)=2722.503 temperature=100.667 | | Etotal =-25524.838 grad(E)=14.111 E(BOND)=1190.157 E(ANGL)=810.215 | | E(DIHE)=1104.521 E(IMPR)=148.316 E(VDW )=1549.742 E(ELEC)=-31184.783 | | E(HARM)=832.473 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=18.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.467 E(kin)=116.372 temperature=4.303 | | Etotal =110.960 grad(E)=0.780 E(BOND)=89.896 E(ANGL)=44.827 | | E(DIHE)=3.619 E(IMPR)=3.908 E(VDW )=43.567 E(ELEC)=58.105 | | E(HARM)=12.489 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22875.554 E(kin)=2624.675 temperature=97.050 | | Etotal =-25500.229 grad(E)=13.998 E(BOND)=1206.351 E(ANGL)=815.784 | | E(DIHE)=1096.630 E(IMPR)=144.688 E(VDW )=1591.033 E(ELEC)=-31184.848 | | E(HARM)=804.857 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=19.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=504.973 E(kin)=272.041 temperature=10.059 | | Etotal =379.390 grad(E)=1.671 E(BOND)=130.683 E(ANGL)=98.745 | | E(DIHE)=7.607 E(IMPR)=13.288 E(VDW )=73.753 E(ELEC)=144.902 | | E(HARM)=173.420 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69864 0.69202 -10.11787 velocity [A/ps] : -0.01169 0.01273 0.01694 ang. mom. [amu A/ps] : 115456.67794 62014.02900 98597.32344 kin. ener. [Kcal/mol] : 0.31760 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69864 0.69202 -10.11787 velocity [A/ps] : -0.00854 -0.00205 0.00872 ang. mom. [amu A/ps] :-267712.00529-156480.24025-122458.13384 kin. ener. [Kcal/mol] : 0.08308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69864 0.69202 -10.11787 velocity [A/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)=-20831.832 E(kin)=5464.624 temperature=202.059 | | Etotal =-26296.456 grad(E)=14.042 E(BOND)=1239.457 E(ANGL)=810.136 | | E(DIHE)=1107.232 E(IMPR)=139.522 E(VDW )=1614.230 E(ELEC)=-31232.772 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 869882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17310.100 E(kin)=5110.700 temperature=188.973 | | Etotal =-22420.800 grad(E)=23.610 E(BOND)=2361.421 E(ANGL)=1534.520 | | E(DIHE)=1100.814 E(IMPR)=170.030 E(VDW )=1445.494 E(ELEC)=-30617.374 | | E(HARM)=1545.688 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=26.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18670.991 E(kin)=4835.314 temperature=178.790 | | Etotal =-23506.306 grad(E)=21.230 E(BOND)=1960.579 E(ANGL)=1342.341 | | E(DIHE)=1104.056 E(IMPR)=154.794 E(VDW )=1631.382 E(ELEC)=-31003.353 | | E(HARM)=1270.445 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=24.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1144.182 E(kin)=352.604 temperature=13.038 | | Etotal =948.425 grad(E)=1.954 E(BOND)=188.998 E(ANGL)=166.420 | | E(DIHE)=2.982 E(IMPR)=11.422 E(VDW )=112.986 E(ELEC)=262.062 | | E(HARM)=546.241 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=2.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 870749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17401.520 E(kin)=5425.248 temperature=200.603 | | Etotal =-22826.767 grad(E)=23.617 E(BOND)=2112.146 E(ANGL)=1595.498 | | E(DIHE)=1094.944 E(IMPR)=174.230 E(VDW )=1813.450 E(ELEC)=-31094.119 | | E(HARM)=1442.500 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=27.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17299.623 E(kin)=5434.570 temperature=200.948 | | Etotal =-22734.194 grad(E)=22.728 E(BOND)=2133.920 E(ANGL)=1501.463 | | E(DIHE)=1098.454 E(IMPR)=179.527 E(VDW )=1645.751 E(ELEC)=-30846.139 | | E(HARM)=1517.699 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=23.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.567 E(kin)=193.390 temperature=7.151 | | Etotal =196.492 grad(E)=1.110 E(BOND)=133.341 E(ANGL)=114.758 | | E(DIHE)=2.155 E(IMPR)=6.988 E(VDW )=113.227 E(ELEC)=161.703 | | E(HARM)=39.173 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=1.896 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17985.307 E(kin)=5134.942 temperature=189.869 | | Etotal =-23120.250 grad(E)=21.979 E(BOND)=2047.250 E(ANGL)=1421.902 | | E(DIHE)=1101.255 E(IMPR)=167.161 E(VDW )=1638.566 E(ELEC)=-30924.746 | | E(HARM)=1394.072 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=24.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1061.070 E(kin)=413.088 temperature=15.274 | | Etotal =786.193 grad(E)=1.757 E(BOND)=185.100 E(ANGL)=163.592 | | E(DIHE)=3.823 E(IMPR)=15.575 E(VDW )=113.335 E(ELEC)=231.498 | | E(HARM)=406.498 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=2.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17436.899 E(kin)=5468.355 temperature=202.197 | | Etotal =-22905.254 grad(E)=22.327 E(BOND)=2096.603 E(ANGL)=1410.649 | | E(DIHE)=1100.042 E(IMPR)=157.938 E(VDW )=1579.270 E(ELEC)=-30744.722 | | E(HARM)=1462.301 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=26.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17436.667 E(kin)=5413.635 temperature=200.174 | | Etotal =-22850.302 grad(E)=22.538 E(BOND)=2108.047 E(ANGL)=1463.328 | | E(DIHE)=1096.368 E(IMPR)=162.469 E(VDW )=1690.596 E(ELEC)=-30831.502 | | E(HARM)=1425.380 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.347 E(kin)=144.162 temperature=5.331 | | Etotal =139.741 grad(E)=0.820 E(BOND)=112.143 E(ANGL)=79.155 | | E(DIHE)=1.779 E(IMPR)=6.793 E(VDW )=71.603 E(ELEC)=94.411 | | E(HARM)=19.130 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=1.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17802.427 E(kin)=5227.840 temperature=193.304 | | Etotal =-23030.267 grad(E)=22.165 E(BOND)=2067.516 E(ANGL)=1435.711 | | E(DIHE)=1099.626 E(IMPR)=165.597 E(VDW )=1655.910 E(ELEC)=-30893.665 | | E(HARM)=1404.508 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=24.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=904.233 E(kin)=371.414 temperature=13.733 | | Etotal =659.370 grad(E)=1.533 E(BOND)=166.897 E(ANGL)=142.519 | | E(DIHE)=4.013 E(IMPR)=13.491 E(VDW )=104.277 E(ELEC)=201.571 | | E(HARM)=332.416 E(CDIH)=2.601 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 | ------------------------------------------------------------------------------- NBONDS: found 870416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17594.059 E(kin)=5495.551 temperature=203.203 | | Etotal =-23089.610 grad(E)=21.835 E(BOND)=2048.366 E(ANGL)=1403.545 | | E(DIHE)=1105.815 E(IMPR)=162.288 E(VDW )=1721.036 E(ELEC)=-30958.670 | | E(HARM)=1396.238 E(CDIH)=8.355 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)=-17518.953 E(kin)=5436.504 temperature=201.019 | | Etotal =-22955.457 grad(E)=22.450 E(BOND)=2092.648 E(ANGL)=1456.629 | | E(DIHE)=1101.161 E(IMPR)=161.613 E(VDW )=1613.581 E(ELEC)=-30854.462 | | E(HARM)=1437.615 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=26.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.577 E(kin)=105.831 temperature=3.913 | | Etotal =107.347 grad(E)=0.525 E(BOND)=104.829 E(ANGL)=49.739 | | E(DIHE)=2.380 E(IMPR)=2.024 E(VDW )=53.919 E(ELEC)=91.231 | | E(HARM)=19.191 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=4.150 | | 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)=-17731.559 E(kin)=5280.006 temperature=195.233 | | Etotal =-23011.565 grad(E)=22.236 E(BOND)=2073.799 E(ANGL)=1440.940 | | E(DIHE)=1100.010 E(IMPR)=164.601 E(VDW )=1645.327 E(ELEC)=-30883.864 | | E(HARM)=1412.785 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=25.103 | | 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 200 steps ----------------------- | E(kin)+E(total)=792.923 E(kin)=338.268 temperature=12.508 | | Etotal =574.462 grad(E)=1.359 E(BOND)=154.132 E(ANGL)=126.231 | | E(DIHE)=3.733 E(IMPR)=11.853 E(VDW )=96.011 E(ELEC)=181.224 | | E(HARM)=288.397 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=2.990 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.70088 0.69263 -10.12002 velocity [A/ps] : 0.02182 -0.00890 0.01055 ang. mom. [amu A/ps] : 57362.05982 303861.46868 371181.95108 kin. ener. [Kcal/mol] : 0.36138 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.70088 0.69263 -10.12002 velocity [A/ps] : 0.00322 -0.02477 -0.01301 ang. mom. [amu A/ps] :-121812.09966 277986.63778-269756.20786 kin. ener. [Kcal/mol] : 0.42998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.70088 0.69263 -10.12002 velocity [A/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)=-16392.796 E(kin)=8093.052 temperature=299.248 | | Etotal =-24485.848 grad(E)=21.415 E(BOND)=2048.366 E(ANGL)=1403.545 | | E(DIHE)=1105.815 E(IMPR)=162.288 E(VDW )=1721.036 E(ELEC)=-30958.670 | | E(HARM)=0.000 E(CDIH)=8.355 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 | ------------------------------------------------------------------------------- NBONDS: found 870761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11805.607 E(kin)=7788.813 temperature=287.998 | | Etotal =-19594.419 grad(E)=29.366 E(BOND)=3239.046 E(ANGL)=2147.076 | | E(DIHE)=1114.040 E(IMPR)=199.433 E(VDW )=1494.345 E(ELEC)=-30079.225 | | E(HARM)=2245.124 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=37.081 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13702.075 E(kin)=7361.446 temperature=272.196 | | Etotal =-21063.521 grad(E)=26.917 E(BOND)=2782.296 E(ANGL)=1915.411 | | E(DIHE)=1101.797 E(IMPR)=179.406 E(VDW )=1655.079 E(ELEC)=-30497.661 | | E(HARM)=1754.406 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=32.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1510.103 E(kin)=376.841 temperature=13.934 | | Etotal =1304.785 grad(E)=1.676 E(BOND)=232.823 E(ANGL)=193.448 | | E(DIHE)=6.156 E(IMPR)=10.894 E(VDW )=118.171 E(ELEC)=316.885 | | E(HARM)=760.474 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=4.114 | | 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 871842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11901.875 E(kin)=8139.975 temperature=300.983 | | Etotal =-20041.850 grad(E)=29.196 E(BOND)=3015.922 E(ANGL)=2256.961 | | E(DIHE)=1107.809 E(IMPR)=202.157 E(VDW )=1877.351 E(ELEC)=-30573.676 | | E(HARM)=2031.800 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=29.462 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11793.782 E(kin)=8139.233 temperature=300.955 | | Etotal =-19933.014 grad(E)=28.634 E(BOND)=3049.062 E(ANGL)=2124.769 | | E(DIHE)=1106.702 E(IMPR)=203.969 E(VDW )=1658.946 E(ELEC)=-30210.305 | | E(HARM)=2088.727 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=31.577 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.782 E(kin)=162.507 temperature=6.009 | | Etotal =170.515 grad(E)=0.763 E(BOND)=125.592 E(ANGL)=101.723 | | E(DIHE)=3.410 E(IMPR)=2.820 E(VDW )=114.891 E(ELEC)=179.332 | | E(HARM)=39.245 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=5.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12747.929 E(kin)=7750.339 temperature=286.575 | | Etotal =-20498.268 grad(E)=27.776 E(BOND)=2915.679 E(ANGL)=2020.090 | | E(DIHE)=1104.250 E(IMPR)=191.688 E(VDW )=1657.013 E(ELEC)=-30353.983 | | E(HARM)=1921.567 E(CDIH)=13.502 E(NCS )=0.000 E(NOE )=31.928 | | 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 100 steps ----------------------- | E(kin)+E(total)=1432.407 E(kin)=485.229 temperature=17.942 | | Etotal =1088.706 grad(E)=1.559 E(BOND)=229.741 E(ANGL)=186.662 | | E(DIHE)=5.547 E(IMPR)=14.634 E(VDW )=116.559 E(ELEC)=294.841 | | E(HARM)=563.803 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11910.236 E(kin)=8207.467 temperature=303.478 | | Etotal =-20117.703 grad(E)=28.071 E(BOND)=2999.467 E(ANGL)=2043.394 | | E(DIHE)=1118.566 E(IMPR)=188.027 E(VDW )=1571.392 E(ELEC)=-30100.795 | | E(HARM)=2023.065 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=30.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11929.082 E(kin)=8113.857 temperature=300.017 | | Etotal =-20042.939 grad(E)=28.459 E(BOND)=3015.841 E(ANGL)=2097.489 | | E(DIHE)=1114.882 E(IMPR)=194.444 E(VDW )=1718.503 E(ELEC)=-30256.203 | | E(HARM)=2024.820 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=33.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.902 E(kin)=142.728 temperature=5.277 | | Etotal =143.681 grad(E)=0.725 E(BOND)=88.908 E(ANGL)=83.696 | | E(DIHE)=6.193 E(IMPR)=3.637 E(VDW )=103.964 E(ELEC)=141.370 | | E(HARM)=12.278 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=1.963 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12474.980 E(kin)=7871.512 temperature=291.056 | | Etotal =-20346.491 grad(E)=28.003 E(BOND)=2949.066 E(ANGL)=2045.889 | | E(DIHE)=1107.794 E(IMPR)=192.606 E(VDW )=1677.509 E(ELEC)=-30321.390 | | E(HARM)=1955.984 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=32.614 | | 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 150 steps ----------------------- | E(kin)+E(total)=1231.794 E(kin)=439.455 temperature=16.249 | | Etotal =918.227 grad(E)=1.378 E(BOND)=200.129 E(ANGL)=163.996 | | E(DIHE)=7.643 E(IMPR)=12.201 E(VDW )=116.191 E(ELEC)=258.342 | | E(HARM)=462.963 E(CDIH)=3.228 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 | ------------------------------------------------------------------------------- NBONDS: found 871270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12096.085 E(kin)=8353.177 temperature=308.866 | | Etotal =-20449.262 grad(E)=27.539 E(BOND)=2944.730 E(ANGL)=1982.026 | | E(DIHE)=1122.686 E(IMPR)=184.746 E(VDW )=1685.135 E(ELEC)=-30340.027 | | E(HARM)=1916.434 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=35.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11984.587 E(kin)=8148.366 temperature=301.293 | | Etotal =-20132.952 grad(E)=28.407 E(BOND)=3008.077 E(ANGL)=2092.983 | | E(DIHE)=1120.597 E(IMPR)=189.371 E(VDW )=1620.158 E(ELEC)=-30257.223 | | E(HARM)=2047.408 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=32.177 | | 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)=39.963 E(kin)=110.579 temperature=4.089 | | Etotal =122.666 grad(E)=0.532 E(BOND)=108.222 E(ANGL)=67.866 | | E(DIHE)=1.602 E(IMPR)=3.607 E(VDW )=51.175 E(ELEC)=103.961 | | E(HARM)=46.228 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=5.863 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12352.381 E(kin)=7940.725 temperature=293.615 | | Etotal =-20293.107 grad(E)=28.104 E(BOND)=2963.819 E(ANGL)=2057.663 | | E(DIHE)=1110.994 E(IMPR)=191.798 E(VDW )=1663.171 E(ELEC)=-30305.348 | | E(HARM)=1978.840 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=32.505 | | 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 200 steps ----------------------- | E(kin)+E(total)=1087.878 E(kin)=402.826 temperature=14.895 | | Etotal =802.912 grad(E)=1.235 E(BOND)=183.357 E(ANGL)=147.439 | | E(DIHE)=8.671 E(IMPR)=10.811 E(VDW )=106.755 E(ELEC)=231.364 | | E(HARM)=403.550 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=4.677 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69867 0.68804 -10.11843 velocity [A/ps] : 0.04658 0.02155 0.00245 ang. mom. [amu A/ps] :-497096.46111 117096.15523 106401.36580 kin. ener. [Kcal/mol] : 1.43135 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69867 0.68804 -10.11843 velocity [A/ps] : 0.01082 -0.01298 0.01289 ang. mom. [amu A/ps] : 106948.30132-139439.33430 24918.02481 kin. ener. [Kcal/mol] : 0.24495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69867 0.68804 -10.11843 velocity [A/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)=-11490.045 E(kin)=10875.651 temperature=402.136 | | Etotal =-22365.696 grad(E)=27.092 E(BOND)=2944.730 E(ANGL)=1982.026 | | E(DIHE)=1122.686 E(IMPR)=184.746 E(VDW )=1685.135 E(ELEC)=-30340.027 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=35.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 871543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6103.312 E(kin)=10522.336 temperature=389.072 | | Etotal =-16625.648 grad(E)=33.910 E(BOND)=4077.997 E(ANGL)=2799.643 | | E(DIHE)=1128.244 E(IMPR)=221.166 E(VDW )=1375.189 E(ELEC)=-29286.208 | | E(HARM)=2989.963 E(CDIH)=23.836 E(NCS )=0.000 E(NOE )=44.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8479.044 E(kin)=9931.418 temperature=367.223 | | Etotal =-18410.462 grad(E)=31.802 E(BOND)=3612.160 E(ANGL)=2565.949 | | E(DIHE)=1121.873 E(IMPR)=201.216 E(VDW )=1594.879 E(ELEC)=-29859.904 | | E(HARM)=2297.363 E(CDIH)=17.563 E(NCS )=0.000 E(NOE )=38.439 | | 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)=1807.565 E(kin)=417.353 temperature=15.432 | | Etotal =1642.595 grad(E)=1.652 E(BOND)=268.661 E(ANGL)=219.832 | | E(DIHE)=2.631 E(IMPR)=10.031 E(VDW )=163.905 E(ELEC)=374.237 | | E(HARM)=1027.245 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=4.876 | | 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 872298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6373.361 E(kin)=10805.365 temperature=399.538 | | Etotal =-17178.726 grad(E)=34.216 E(BOND)=3930.270 E(ANGL)=2870.496 | | E(DIHE)=1113.699 E(IMPR)=224.871 E(VDW )=1826.775 E(ELEC)=-29887.283 | | E(HARM)=2686.975 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=41.345 | | 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)=-6211.310 E(kin)=10872.234 temperature=402.010 | | Etotal =-17083.544 grad(E)=33.607 E(BOND)=3956.038 E(ANGL)=2798.443 | | E(DIHE)=1122.522 E(IMPR)=218.871 E(VDW )=1574.052 E(ELEC)=-29494.279 | | E(HARM)=2681.915 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=40.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.335 E(kin)=147.317 temperature=5.447 | | Etotal =187.641 grad(E)=0.644 E(BOND)=120.612 E(ANGL)=108.405 | | E(DIHE)=8.419 E(IMPR)=6.037 E(VDW )=133.099 E(ELEC)=199.125 | | E(HARM)=75.041 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=2.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7345.177 E(kin)=10401.826 temperature=384.616 | | Etotal =-17747.003 grad(E)=32.704 E(BOND)=3784.099 E(ANGL)=2682.196 | | E(DIHE)=1122.198 E(IMPR)=210.043 E(VDW )=1584.466 E(ELEC)=-29677.091 | | E(HARM)=2489.639 E(CDIH)=17.877 E(NCS )=0.000 E(NOE )=39.571 | | 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 100 steps ----------------------- | E(kin)+E(total)=1710.644 E(kin)=565.002 temperature=20.891 | | Etotal =1344.188 grad(E)=1.545 E(BOND)=270.048 E(ANGL)=208.692 | | E(DIHE)=6.246 E(IMPR)=12.102 E(VDW )=149.661 E(ELEC)=351.102 | | E(HARM)=753.261 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=4.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 872519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6457.392 E(kin)=10656.994 temperature=394.051 | | Etotal =-17114.387 grad(E)=33.524 E(BOND)=3897.503 E(ANGL)=2787.147 | | E(DIHE)=1123.002 E(IMPR)=224.914 E(VDW )=1668.895 E(ELEC)=-29550.874 | | E(HARM)=2674.528 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=46.592 | | 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)=-6460.892 E(kin)=10825.670 temperature=400.288 | | Etotal =-17286.562 grad(E)=33.331 E(BOND)=3902.599 E(ANGL)=2752.731 | | E(DIHE)=1112.264 E(IMPR)=221.487 E(VDW )=1715.583 E(ELEC)=-29654.326 | | E(HARM)=2606.372 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=39.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.174 E(kin)=139.326 temperature=5.152 | | Etotal =142.541 grad(E)=0.621 E(BOND)=91.404 E(ANGL)=104.585 | | E(DIHE)=6.033 E(IMPR)=4.751 E(VDW )=64.434 E(ELEC)=100.283 | | E(HARM)=63.786 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=3.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7050.416 E(kin)=10543.107 temperature=389.840 | | Etotal =-17593.523 grad(E)=32.913 E(BOND)=3823.599 E(ANGL)=2705.708 | | E(DIHE)=1118.887 E(IMPR)=213.858 E(VDW )=1628.171 E(ELEC)=-29669.503 | | E(HARM)=2528.550 E(CDIH)=17.537 E(NCS )=0.000 E(NOE )=39.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1457.913 E(kin)=509.126 temperature=18.825 | | Etotal =1121.805 grad(E)=1.344 E(BOND)=233.501 E(ANGL)=183.811 | | E(DIHE)=7.750 E(IMPR)=11.587 E(VDW )=141.904 E(ELEC)=292.659 | | E(HARM)=618.589 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6569.709 E(kin)=11158.356 temperature=412.590 | | Etotal =-17728.065 grad(E)=32.162 E(BOND)=3741.133 E(ANGL)=2570.775 | | E(DIHE)=1138.520 E(IMPR)=205.411 E(VDW )=1641.066 E(ELEC)=-29570.172 | | E(HARM)=2466.908 E(CDIH)=30.843 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6440.285 E(kin)=10847.488 temperature=401.095 | | Etotal =-17287.773 grad(E)=33.280 E(BOND)=3907.371 E(ANGL)=2760.135 | | E(DIHE)=1124.196 E(IMPR)=217.012 E(VDW )=1595.281 E(ELEC)=-29598.463 | | E(HARM)=2645.210 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=43.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.375 E(kin)=130.867 temperature=4.839 | | Etotal =151.969 grad(E)=0.617 E(BOND)=105.114 E(ANGL)=96.873 | | E(DIHE)=5.484 E(IMPR)=4.149 E(VDW )=42.105 E(ELEC)=62.966 | | E(HARM)=82.882 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=5.824 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6897.883 E(kin)=10619.202 temperature=392.654 | | Etotal =-17517.085 grad(E)=33.005 E(BOND)=3844.542 E(ANGL)=2719.315 | | E(DIHE)=1120.214 E(IMPR)=214.646 E(VDW )=1619.949 E(ELEC)=-29651.743 | | E(HARM)=2557.715 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=40.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1290.171 E(kin)=464.823 temperature=17.187 | | Etotal =983.431 grad(E)=1.215 E(BOND)=212.062 E(ANGL)=168.052 | | E(DIHE)=7.606 E(IMPR)=10.338 E(VDW )=125.493 E(ELEC)=257.244 | | E(HARM)=539.683 E(CDIH)=4.058 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.70165 0.69537 -10.11830 velocity [A/ps] : -0.01189 0.02994 0.02394 ang. mom. [amu A/ps] : 80083.35068-188349.66805-262855.80586 kin. ener. [Kcal/mol] : 0.87333 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.70165 0.69537 -10.11830 velocity [A/ps] : -0.00737 0.01901 0.05790 ang. mom. [amu A/ps] : 22931.30758 229847.69229 394894.07494 kin. ener. [Kcal/mol] : 2.04254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.70165 0.69537 -10.11830 velocity [A/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)=-6676.608 E(kin)=13518.366 temperature=499.853 | | Etotal =-20194.973 grad(E)=31.689 E(BOND)=3741.133 E(ANGL)=2570.775 | | E(DIHE)=1138.520 E(IMPR)=205.411 E(VDW )=1641.066 E(ELEC)=-29570.172 | | E(HARM)=0.000 E(CDIH)=30.843 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 | ------------------------------------------------------------------------------- NBONDS: found 871545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-643.789 E(kin)=13195.415 temperature=487.912 | | Etotal =-13839.204 grad(E)=38.038 E(BOND)=4926.877 E(ANGL)=3358.851 | | E(DIHE)=1126.252 E(IMPR)=235.450 E(VDW )=1261.004 E(ELEC)=-28401.369 | | E(HARM)=3581.333 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=52.060 | | 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)=-3295.364 E(kin)=12529.721 temperature=463.297 | | Etotal =-15825.085 grad(E)=35.955 E(BOND)=4447.395 E(ANGL)=3112.549 | | E(DIHE)=1131.214 E(IMPR)=212.516 E(VDW )=1565.606 E(ELEC)=-29110.337 | | E(HARM)=2749.034 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=46.206 | | 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)=2062.799 E(kin)=492.362 temperature=18.206 | | Etotal =1881.429 grad(E)=1.627 E(BOND)=294.370 E(ANGL)=202.228 | | E(DIHE)=3.600 E(IMPR)=11.685 E(VDW )=217.060 E(ELEC)=437.862 | | E(HARM)=1239.711 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=5.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 872594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-735.028 E(kin)=13474.414 temperature=498.228 | | Etotal =-14209.442 grad(E)=38.096 E(BOND)=4817.728 E(ANGL)=3531.488 | | E(DIHE)=1103.028 E(IMPR)=229.747 E(VDW )=1716.517 E(ELEC)=-28964.108 | | E(HARM)=3293.858 E(CDIH)=17.168 E(NCS )=0.000 E(NOE )=45.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-676.467 E(kin)=13544.907 temperature=500.835 | | Etotal =-14221.374 grad(E)=37.784 E(BOND)=4840.064 E(ANGL)=3399.707 | | E(DIHE)=1122.252 E(IMPR)=235.201 E(VDW )=1477.930 E(ELEC)=-28583.935 | | E(HARM)=3221.615 E(CDIH)=19.739 E(NCS )=0.000 E(NOE )=46.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.111 E(kin)=157.379 temperature=5.819 | | Etotal =180.020 grad(E)=0.581 E(BOND)=138.309 E(ANGL)=98.923 | | E(DIHE)=7.118 E(IMPR)=7.926 E(VDW )=157.055 E(ELEC)=182.652 | | E(HARM)=122.870 E(CDIH)=3.572 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 100 steps ----------------------------- | E(kin)+E(total)=-1985.916 E(kin)=13037.314 temperature=482.066 | | Etotal =-15023.229 grad(E)=36.869 E(BOND)=4643.729 E(ANGL)=3256.128 | | E(DIHE)=1126.733 E(IMPR)=223.859 E(VDW )=1521.768 E(ELEC)=-28847.136 | | E(HARM)=2985.325 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=46.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1961.463 E(kin)=625.496 temperature=23.128 | | Etotal =1558.545 grad(E)=1.526 E(BOND)=302.389 E(ANGL)=214.373 | | E(DIHE)=7.203 E(IMPR)=15.111 E(VDW )=194.454 E(ELEC)=426.400 | | E(HARM)=912.044 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=5.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 873726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-710.185 E(kin)=13551.636 temperature=501.083 | | Etotal =-14261.821 grad(E)=37.706 E(BOND)=4818.360 E(ANGL)=3401.626 | | E(DIHE)=1126.688 E(IMPR)=227.626 E(VDW )=1546.633 E(ELEC)=-28640.003 | | E(HARM)=3188.984 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=45.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-742.495 E(kin)=13518.287 temperature=499.850 | | Etotal =-14260.781 grad(E)=37.754 E(BOND)=4814.713 E(ANGL)=3386.618 | | E(DIHE)=1107.809 E(IMPR)=225.695 E(VDW )=1629.459 E(ELEC)=-28743.117 | | E(HARM)=3248.892 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=49.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.162 E(kin)=131.866 temperature=4.876 | | Etotal =133.523 grad(E)=0.526 E(BOND)=114.948 E(ANGL)=80.307 | | E(DIHE)=10.058 E(IMPR)=4.709 E(VDW )=54.259 E(ELEC)=116.853 | | E(HARM)=38.243 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=3.642 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1571.442 E(kin)=13197.638 temperature=487.994 | | Etotal =-14769.080 grad(E)=37.164 E(BOND)=4700.724 E(ANGL)=3299.625 | | E(DIHE)=1120.425 E(IMPR)=224.471 E(VDW )=1557.665 E(ELEC)=-28812.463 | | E(HARM)=3073.180 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=47.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1705.525 E(kin)=563.945 temperature=20.852 | | Etotal =1324.576 grad(E)=1.348 E(BOND)=268.068 E(ANGL)=191.235 | | E(DIHE)=12.161 E(IMPR)=12.664 E(VDW )=169.608 E(ELEC)=358.005 | | E(HARM)=755.297 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=5.524 | | 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 873097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-929.229 E(kin)=13784.030 temperature=509.676 | | Etotal =-14713.259 grad(E)=36.678 E(BOND)=4657.408 E(ANGL)=3260.778 | | E(DIHE)=1136.906 E(IMPR)=215.872 E(VDW )=1538.436 E(ELEC)=-28758.396 | | E(HARM)=3160.550 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=54.535 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-876.660 E(kin)=13563.205 temperature=501.511 | | Etotal =-14439.865 grad(E)=37.591 E(BOND)=4789.180 E(ANGL)=3343.715 | | E(DIHE)=1130.317 E(IMPR)=221.041 E(VDW )=1519.903 E(ELEC)=-28733.645 | | E(HARM)=3220.642 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=48.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.237 E(kin)=135.659 temperature=5.016 | | Etotal =134.940 grad(E)=0.540 E(BOND)=121.200 E(ANGL)=84.874 | | E(DIHE)=4.391 E(IMPR)=6.164 E(VDW )=22.368 E(ELEC)=66.033 | | E(HARM)=39.473 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1397.746 E(kin)=13289.030 temperature=491.373 | | Etotal =-14686.776 grad(E)=37.271 E(BOND)=4722.838 E(ANGL)=3310.648 | | E(DIHE)=1122.898 E(IMPR)=223.613 E(VDW )=1548.224 E(ELEC)=-28792.758 | | E(HARM)=3110.046 E(CDIH)=20.057 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1507.776 E(kin)=517.864 temperature=19.148 | | Etotal =1157.908 grad(E)=1.213 E(BOND)=242.971 E(ANGL)=172.028 | | E(DIHE)=11.580 E(IMPR)=11.488 E(VDW )=148.215 E(ELEC)=313.657 | | E(HARM)=657.512 E(CDIH)=4.347 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] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00796 -0.03883 -0.01349 ang. mom. [amu A/ps] :-489639.33080-516557.57960 359294.96422 kin. ener. [Kcal/mol] : 0.95064 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00728 -0.01935 -0.02428 ang. mom. [amu A/ps] : 200109.11807 443166.40230 88894.25998 kin. ener. [Kcal/mol] : 0.55122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 872381 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)=-1955.848 E(kin)=13644.149 temperature=504.504 | | Etotal =-15599.997 grad(E)=36.197 E(BOND)=4657.408 E(ANGL)=3260.778 | | E(DIHE)=3410.718 E(IMPR)=215.872 E(VDW )=1538.436 E(ELEC)=-28758.396 | | E(HARM)=0.000 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=54.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 872674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1493.829 E(kin)=13609.368 temperature=503.218 | | Etotal =-15103.197 grad(E)=36.321 E(BOND)=4557.394 E(ANGL)=3546.101 | | E(DIHE)=2923.302 E(IMPR)=295.771 E(VDW )=1256.043 E(ELEC)=-27775.945 | | E(HARM)=0.000 E(CDIH)=26.121 E(NCS )=0.000 E(NOE )=68.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.725 E(kin)=13464.298 temperature=497.854 | | Etotal =-15169.023 grad(E)=36.381 E(BOND)=4578.316 E(ANGL)=3470.117 | | E(DIHE)=3111.958 E(IMPR)=262.749 E(VDW )=1554.940 E(ELEC)=-28237.353 | | E(HARM)=0.000 E(CDIH)=25.116 E(NCS )=0.000 E(NOE )=65.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.523 E(kin)=149.522 temperature=5.529 | | Etotal =270.738 grad(E)=0.306 E(BOND)=104.894 E(ANGL)=106.200 | | E(DIHE)=138.891 E(IMPR)=30.041 E(VDW )=173.727 E(ELEC)=373.838 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=5.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 874570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1939.147 E(kin)=13554.885 temperature=501.203 | | Etotal =-15494.032 grad(E)=36.179 E(BOND)=4351.432 E(ANGL)=3654.166 | | E(DIHE)=2712.276 E(IMPR)=293.664 E(VDW )=1085.685 E(ELEC)=-27681.376 | | E(HARM)=0.000 E(CDIH)=21.586 E(NCS )=0.000 E(NOE )=68.536 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1775.539 E(kin)=13577.596 temperature=502.043 | | Etotal =-15353.135 grad(E)=36.277 E(BOND)=4507.972 E(ANGL)=3617.443 | | E(DIHE)=2765.382 E(IMPR)=295.457 E(VDW )=1097.423 E(ELEC)=-27730.542 | | E(HARM)=0.000 E(CDIH)=26.833 E(NCS )=0.000 E(NOE )=66.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.645 E(kin)=104.984 temperature=3.882 | | Etotal =137.046 grad(E)=0.320 E(BOND)=114.646 E(ANGL)=54.630 | | E(DIHE)=62.511 E(IMPR)=8.955 E(VDW )=57.321 E(ELEC)=81.749 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1740.132 E(kin)=13520.947 temperature=499.949 | | Etotal =-15261.079 grad(E)=36.329 E(BOND)=4543.144 E(ANGL)=3543.780 | | E(DIHE)=2938.670 E(IMPR)=279.103 E(VDW )=1326.182 E(ELEC)=-27983.947 | | E(HARM)=0.000 E(CDIH)=25.974 E(NCS )=0.000 E(NOE )=66.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.452 E(kin)=141.061 temperature=5.216 | | Etotal =233.484 grad(E)=0.318 E(BOND)=115.370 E(ANGL)=112.061 | | E(DIHE)=204.030 E(IMPR)=27.546 E(VDW )=262.800 E(ELEC)=370.720 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=5.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 879732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2429.430 E(kin)=13598.549 temperature=502.818 | | Etotal =-16027.979 grad(E)=36.084 E(BOND)=4302.110 E(ANGL)=3668.998 | | E(DIHE)=2638.310 E(IMPR)=338.410 E(VDW )=1085.295 E(ELEC)=-28168.483 | | E(HARM)=0.000 E(CDIH)=20.702 E(NCS )=0.000 E(NOE )=86.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.506 E(kin)=13584.976 temperature=502.316 | | Etotal =-15772.482 grad(E)=36.001 E(BOND)=4442.683 E(ANGL)=3651.816 | | E(DIHE)=2667.304 E(IMPR)=313.981 E(VDW )=1109.632 E(ELEC)=-28052.504 | | E(HARM)=0.000 E(CDIH)=27.349 E(NCS )=0.000 E(NOE )=67.257 | | 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 50 steps ----------------------- | E(kin)+E(total)=156.181 E(kin)=88.128 temperature=3.259 | | Etotal =179.517 grad(E)=0.321 E(BOND)=88.034 E(ANGL)=55.924 | | E(DIHE)=25.464 E(IMPR)=8.195 E(VDW )=42.559 E(ELEC)=132.881 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=9.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1889.257 E(kin)=13542.290 temperature=500.738 | | Etotal =-15431.547 grad(E)=36.220 E(BOND)=4509.657 E(ANGL)=3579.792 | | E(DIHE)=2848.215 E(IMPR)=290.729 E(VDW )=1253.998 E(ELEC)=-28006.800 | | E(HARM)=0.000 E(CDIH)=26.433 E(NCS )=0.000 E(NOE )=66.429 | | 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 150 steps ----------------------- | E(kin)+E(total)=281.297 E(kin)=129.481 temperature=4.788 | | Etotal =324.351 grad(E)=0.354 E(BOND)=117.045 E(ANGL)=109.581 | | E(DIHE)=210.553 E(IMPR)=28.259 E(VDW )=238.887 E(ELEC)=313.931 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=6.800 | | 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 888311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2709.995 E(kin)=13537.012 temperature=500.543 | | Etotal =-16247.007 grad(E)=35.785 E(BOND)=4345.289 E(ANGL)=3664.387 | | E(DIHE)=2630.036 E(IMPR)=341.977 E(VDW )=1082.745 E(ELEC)=-28422.235 | | E(HARM)=0.000 E(CDIH)=28.582 E(NCS )=0.000 E(NOE )=82.212 | | 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)=-2554.771 E(kin)=13556.244 temperature=501.254 | | Etotal =-16111.015 grad(E)=35.765 E(BOND)=4389.401 E(ANGL)=3631.564 | | E(DIHE)=2643.351 E(IMPR)=340.217 E(VDW )=1063.938 E(ELEC)=-28292.275 | | E(HARM)=0.000 E(CDIH)=27.433 E(NCS )=0.000 E(NOE )=85.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.749 E(kin)=77.006 temperature=2.847 | | Etotal =111.653 grad(E)=0.302 E(BOND)=85.446 E(ANGL)=56.044 | | E(DIHE)=14.688 E(IMPR)=9.927 E(VDW )=31.494 E(ELEC)=66.988 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=4.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2055.635 E(kin)=13545.779 temperature=500.867 | | Etotal =-15601.414 grad(E)=36.106 E(BOND)=4479.593 E(ANGL)=3592.735 | | E(DIHE)=2796.999 E(IMPR)=303.101 E(VDW )=1206.483 E(ELEC)=-28078.169 | | E(HARM)=0.000 E(CDIH)=26.683 E(NCS )=0.000 E(NOE )=71.160 | | 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)=378.865 E(kin)=118.714 temperature=4.390 | | Etotal =410.590 grad(E)=0.395 E(BOND)=121.702 E(ANGL)=101.459 | | E(DIHE)=202.910 E(IMPR)=32.905 E(VDW )=223.207 E(ELEC)=300.527 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=10.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2933.411 E(kin)=13684.405 temperature=505.993 | | Etotal =-16617.816 grad(E)=35.097 E(BOND)=4369.866 E(ANGL)=3692.143 | | E(DIHE)=2628.056 E(IMPR)=362.822 E(VDW )=1288.406 E(ELEC)=-29062.355 | | E(HARM)=0.000 E(CDIH)=32.619 E(NCS )=0.000 E(NOE )=70.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.397 E(kin)=13550.481 temperature=501.041 | | Etotal =-16372.878 grad(E)=35.599 E(BOND)=4370.788 E(ANGL)=3678.487 | | E(DIHE)=2627.048 E(IMPR)=362.293 E(VDW )=1159.843 E(ELEC)=-28676.985 | | E(HARM)=0.000 E(CDIH)=29.058 E(NCS )=0.000 E(NOE )=76.590 | | 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)=83.947 E(kin)=88.002 temperature=3.254 | | Etotal =124.024 grad(E)=0.354 E(BOND)=86.079 E(ANGL)=65.141 | | E(DIHE)=10.296 E(IMPR)=10.956 E(VDW )=76.294 E(ELEC)=178.484 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=6.651 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-2208.988 E(kin)=13546.719 temperature=500.902 | | Etotal =-15755.707 grad(E)=36.005 E(BOND)=4457.832 E(ANGL)=3609.886 | | E(DIHE)=2763.009 E(IMPR)=314.939 E(VDW )=1197.155 E(ELEC)=-28197.932 | | E(HARM)=0.000 E(CDIH)=27.158 E(NCS )=0.000 E(NOE )=72.246 | | E(COUP)=0.000 E(CARB)=0.000 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)=458.594 E(kin)=113.256 temperature=4.188 | | Etotal =482.875 grad(E)=0.437 E(BOND)=123.391 E(ANGL)=101.293 | | E(DIHE)=193.857 E(IMPR)=38.089 E(VDW )=203.394 E(ELEC)=368.779 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 912406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3226.697 E(kin)=13597.176 temperature=502.767 | | Etotal =-16823.873 grad(E)=35.088 E(BOND)=4376.500 E(ANGL)=3631.817 | | E(DIHE)=2670.202 E(IMPR)=366.455 E(VDW )=1226.409 E(ELEC)=-29201.132 | | E(HARM)=0.000 E(CDIH)=18.401 E(NCS )=0.000 E(NOE )=87.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3058.055 E(kin)=13557.528 temperature=501.301 | | Etotal =-16615.582 grad(E)=35.434 E(BOND)=4341.431 E(ANGL)=3696.217 | | E(DIHE)=2651.397 E(IMPR)=364.714 E(VDW )=1239.791 E(ELEC)=-29003.139 | | E(HARM)=0.000 E(CDIH)=27.356 E(NCS )=0.000 E(NOE )=66.650 | | 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)=81.945 E(kin)=63.583 temperature=2.351 | | Etotal =113.368 grad(E)=0.252 E(BOND)=67.229 E(ANGL)=49.791 | | E(DIHE)=20.448 E(IMPR)=10.895 E(VDW )=44.727 E(ELEC)=63.139 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=9.973 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2350.499 E(kin)=13548.520 temperature=500.968 | | Etotal =-15899.019 grad(E)=35.910 E(BOND)=4438.432 E(ANGL)=3624.274 | | E(DIHE)=2744.407 E(IMPR)=323.235 E(VDW )=1204.261 E(ELEC)=-28332.133 | | E(HARM)=0.000 E(CDIH)=27.191 E(NCS )=0.000 E(NOE )=71.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=525.836 E(kin)=106.673 temperature=3.944 | | Etotal =546.939 grad(E)=0.463 E(BOND)=123.785 E(ANGL)=99.993 | | E(DIHE)=181.981 E(IMPR)=39.660 E(VDW )=187.244 E(ELEC)=451.714 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=10.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 926314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3553.437 E(kin)=13462.127 temperature=497.774 | | Etotal =-17015.564 grad(E)=35.152 E(BOND)=4413.593 E(ANGL)=3641.225 | | E(DIHE)=2602.121 E(IMPR)=361.615 E(VDW )=1104.148 E(ELEC)=-29235.048 | | E(HARM)=0.000 E(CDIH)=29.028 E(NCS )=0.000 E(NOE )=67.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3435.626 E(kin)=13559.487 temperature=501.374 | | Etotal =-16995.113 grad(E)=35.175 E(BOND)=4286.838 E(ANGL)=3603.126 | | E(DIHE)=2648.452 E(IMPR)=350.906 E(VDW )=1183.142 E(ELEC)=-29170.295 | | E(HARM)=0.000 E(CDIH)=28.413 E(NCS )=0.000 E(NOE )=74.305 | | 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 50 steps ----------------------- | E(kin)+E(total)=79.475 E(kin)=70.367 temperature=2.602 | | Etotal =81.696 grad(E)=0.165 E(BOND)=77.314 E(ANGL)=48.528 | | E(DIHE)=25.041 E(IMPR)=7.714 E(VDW )=60.185 E(ELEC)=47.259 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=9.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2505.517 E(kin)=13550.087 temperature=501.026 | | Etotal =-16055.604 grad(E)=35.805 E(BOND)=4416.776 E(ANGL)=3621.253 | | E(DIHE)=2730.699 E(IMPR)=327.188 E(VDW )=1201.244 E(ELEC)=-28451.871 | | E(HARM)=0.000 E(CDIH)=27.366 E(NCS )=0.000 E(NOE )=71.741 | | 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 350 steps ----------------------- | E(kin)+E(total)=618.133 E(kin)=102.350 temperature=3.784 | | Etotal =635.982 grad(E)=0.504 E(BOND)=129.621 E(ANGL)=94.665 | | E(DIHE)=172.055 E(IMPR)=38.085 E(VDW )=174.996 E(ELEC)=511.114 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3810.494 E(kin)=13478.870 temperature=498.393 | | Etotal =-17289.364 grad(E)=35.055 E(BOND)=4318.661 E(ANGL)=3518.344 | | E(DIHE)=2640.339 E(IMPR)=350.111 E(VDW )=1176.444 E(ELEC)=-29408.088 | | E(HARM)=0.000 E(CDIH)=27.865 E(NCS )=0.000 E(NOE )=86.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.922 E(kin)=13554.763 temperature=501.199 | | Etotal =-17243.686 grad(E)=35.051 E(BOND)=4265.053 E(ANGL)=3574.812 | | E(DIHE)=2624.283 E(IMPR)=354.473 E(VDW )=1135.627 E(ELEC)=-29303.843 | | E(HARM)=0.000 E(CDIH)=27.163 E(NCS )=0.000 E(NOE )=78.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.316 E(kin)=45.682 temperature=1.689 | | Etotal =95.629 grad(E)=0.139 E(BOND)=76.456 E(ANGL)=45.904 | | E(DIHE)=14.485 E(IMPR)=7.113 E(VDW )=40.991 E(ELEC)=84.798 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2653.443 E(kin)=13550.672 temperature=501.048 | | Etotal =-16204.114 grad(E)=35.710 E(BOND)=4397.810 E(ANGL)=3615.448 | | E(DIHE)=2717.397 E(IMPR)=330.599 E(VDW )=1193.042 E(ELEC)=-28558.367 | | E(HARM)=0.000 E(CDIH)=27.340 E(NCS )=0.000 E(NOE )=72.616 | | 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 400 steps ----------------------- | E(kin)+E(total)=698.976 E(kin)=97.105 temperature=3.591 | | Etotal =713.754 grad(E)=0.536 E(BOND)=133.977 E(ANGL)=91.326 | | E(DIHE)=164.825 E(IMPR)=36.836 E(VDW )=165.761 E(ELEC)=555.763 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3727.907 E(kin)=13507.189 temperature=499.440 | | Etotal =-17235.096 grad(E)=34.902 E(BOND)=4339.591 E(ANGL)=3508.690 | | E(DIHE)=2591.388 E(IMPR)=345.946 E(VDW )=1118.710 E(ELEC)=-29228.541 | | E(HARM)=0.000 E(CDIH)=17.229 E(NCS )=0.000 E(NOE )=71.891 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3719.227 E(kin)=13512.373 temperature=499.632 | | Etotal =-17231.600 grad(E)=35.047 E(BOND)=4260.802 E(ANGL)=3550.192 | | E(DIHE)=2601.995 E(IMPR)=349.838 E(VDW )=1234.131 E(ELEC)=-29327.147 | | E(HARM)=0.000 E(CDIH)=26.494 E(NCS )=0.000 E(NOE )=72.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.147 E(kin)=68.170 temperature=2.521 | | Etotal =63.457 grad(E)=0.200 E(BOND)=51.370 E(ANGL)=38.540 | | E(DIHE)=22.915 E(IMPR)=7.117 E(VDW )=52.699 E(ELEC)=66.996 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=7.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2771.863 E(kin)=13546.416 temperature=500.890 | | Etotal =-16318.279 grad(E)=35.637 E(BOND)=4382.587 E(ANGL)=3608.197 | | E(DIHE)=2704.575 E(IMPR)=332.736 E(VDW )=1197.607 E(ELEC)=-28643.787 | | E(HARM)=0.000 E(CDIH)=27.246 E(NCS )=0.000 E(NOE )=72.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=739.323 E(kin)=95.094 temperature=3.516 | | Etotal =746.697 grad(E)=0.550 E(BOND)=134.546 E(ANGL)=89.439 | | E(DIHE)=159.758 E(IMPR)=35.331 E(VDW )=157.794 E(ELEC)=577.429 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=9.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3659.970 E(kin)=13536.824 temperature=500.536 | | Etotal =-17196.794 grad(E)=34.799 E(BOND)=4337.939 E(ANGL)=3515.658 | | E(DIHE)=2614.309 E(IMPR)=350.146 E(VDW )=1070.977 E(ELEC)=-29197.952 | | E(HARM)=0.000 E(CDIH)=27.319 E(NCS )=0.000 E(NOE )=84.810 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3727.094 E(kin)=13512.846 temperature=499.649 | | Etotal =-17239.941 grad(E)=34.970 E(BOND)=4242.892 E(ANGL)=3571.438 | | E(DIHE)=2601.302 E(IMPR)=343.810 E(VDW )=1099.082 E(ELEC)=-29196.465 | | E(HARM)=0.000 E(CDIH)=23.598 E(NCS )=0.000 E(NOE )=74.402 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.154 E(kin)=61.487 temperature=2.274 | | Etotal =80.219 grad(E)=0.300 E(BOND)=57.491 E(ANGL)=57.982 | | E(DIHE)=10.048 E(IMPR)=8.070 E(VDW )=27.760 E(ELEC)=40.399 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=6.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2867.386 E(kin)=13543.059 temperature=500.766 | | Etotal =-16410.446 grad(E)=35.570 E(BOND)=4368.618 E(ANGL)=3604.521 | | E(DIHE)=2694.247 E(IMPR)=333.844 E(VDW )=1187.755 E(ELEC)=-28699.055 | | E(HARM)=0.000 E(CDIH)=26.882 E(NCS )=0.000 E(NOE )=72.743 | | 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 500 steps ----------------------- | E(kin)+E(total)=757.774 E(kin)=92.834 temperature=3.433 | | Etotal =760.852 grad(E)=0.567 E(BOND)=135.570 E(ANGL)=87.506 | | E(DIHE)=154.726 E(IMPR)=33.779 E(VDW )=152.839 E(ELEC)=572.482 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=9.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 981078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3931.313 E(kin)=13453.281 temperature=497.447 | | Etotal =-17384.594 grad(E)=34.866 E(BOND)=4299.559 E(ANGL)=3541.602 | | E(DIHE)=2593.866 E(IMPR)=342.215 E(VDW )=1021.787 E(ELEC)=-29288.202 | | E(HARM)=0.000 E(CDIH)=39.272 E(NCS )=0.000 E(NOE )=65.305 | | 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)=-3801.238 E(kin)=13555.118 temperature=501.212 | | Etotal =-17356.357 grad(E)=34.904 E(BOND)=4218.637 E(ANGL)=3589.735 | | E(DIHE)=2610.940 E(IMPR)=334.783 E(VDW )=1023.926 E(ELEC)=-29232.369 | | E(HARM)=0.000 E(CDIH)=29.973 E(NCS )=0.000 E(NOE )=68.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.314 E(kin)=70.190 temperature=2.595 | | Etotal =102.855 grad(E)=0.297 E(BOND)=65.491 E(ANGL)=63.171 | | E(DIHE)=11.151 E(IMPR)=9.171 E(VDW )=29.680 E(ELEC)=52.183 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=7.837 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-2952.282 E(kin)=13544.156 temperature=500.807 | | Etotal =-16496.437 grad(E)=35.509 E(BOND)=4354.983 E(ANGL)=3603.177 | | E(DIHE)=2686.674 E(IMPR)=333.929 E(VDW )=1172.861 E(ELEC)=-28747.538 | | E(HARM)=0.000 E(CDIH)=27.163 E(NCS )=0.000 E(NOE )=72.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=771.224 E(kin)=91.074 temperature=3.368 | | Etotal =775.356 grad(E)=0.581 E(BOND)=137.686 E(ANGL)=85.686 | | E(DIHE)=149.495 E(IMPR)=32.327 E(VDW )=153.410 E(ELEC)=567.182 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3941.634 E(kin)=13564.181 temperature=501.547 | | Etotal =-17505.815 grad(E)=35.073 E(BOND)=4185.880 E(ANGL)=3577.516 | | E(DIHE)=2624.834 E(IMPR)=343.321 E(VDW )=1036.849 E(ELEC)=-29376.851 | | E(HARM)=0.000 E(CDIH)=27.668 E(NCS )=0.000 E(NOE )=74.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3935.665 E(kin)=13527.621 temperature=500.195 | | Etotal =-17463.286 grad(E)=34.867 E(BOND)=4213.962 E(ANGL)=3574.176 | | E(DIHE)=2603.096 E(IMPR)=348.436 E(VDW )=1009.012 E(ELEC)=-29313.586 | | E(HARM)=0.000 E(CDIH)=30.485 E(NCS )=0.000 E(NOE )=71.133 | | 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)=44.958 E(kin)=77.341 temperature=2.860 | | Etotal =89.526 grad(E)=0.340 E(BOND)=71.947 E(ANGL)=50.602 | | E(DIHE)=13.775 E(IMPR)=9.945 E(VDW )=65.523 E(ELEC)=65.266 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=8.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3034.231 E(kin)=13542.778 temperature=500.756 | | Etotal =-16577.008 grad(E)=35.456 E(BOND)=4343.231 E(ANGL)=3600.760 | | E(DIHE)=2679.709 E(IMPR)=335.138 E(VDW )=1159.207 E(ELEC)=-28794.709 | | E(HARM)=0.000 E(CDIH)=27.439 E(NCS )=0.000 E(NOE )=72.215 | | 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 600 steps ----------------------- | E(kin)+E(total)=786.931 E(kin)=90.126 temperature=3.332 | | Etotal =789.401 grad(E)=0.592 E(BOND)=139.025 E(ANGL)=83.713 | | E(DIHE)=145.037 E(IMPR)=31.341 E(VDW )=154.861 E(ELEC)=565.436 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=9.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1004075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4074.717 E(kin)=13402.993 temperature=495.587 | | Etotal =-17477.710 grad(E)=35.313 E(BOND)=4210.938 E(ANGL)=3694.549 | | E(DIHE)=2615.042 E(IMPR)=338.991 E(VDW )=998.768 E(ELEC)=-29440.749 | | E(HARM)=0.000 E(CDIH)=30.458 E(NCS )=0.000 E(NOE )=74.292 | | 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)=-4019.003 E(kin)=13536.419 temperature=500.521 | | Etotal =-17555.422 grad(E)=34.882 E(BOND)=4210.265 E(ANGL)=3592.269 | | E(DIHE)=2610.992 E(IMPR)=335.439 E(VDW )=1104.900 E(ELEC)=-29512.411 | | E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=75.757 | | 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)=38.878 E(kin)=71.549 temperature=2.646 | | Etotal =79.201 grad(E)=0.296 E(BOND)=71.172 E(ANGL)=58.229 | | E(DIHE)=5.835 E(IMPR)=10.710 E(VDW )=45.194 E(ELEC)=65.371 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=4.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3109.982 E(kin)=13542.289 temperature=500.738 | | Etotal =-16652.271 grad(E)=35.412 E(BOND)=4333.003 E(ANGL)=3600.107 | | E(DIHE)=2674.423 E(IMPR)=335.161 E(VDW )=1155.030 E(ELEC)=-28849.917 | | E(HARM)=0.000 E(CDIH)=27.434 E(NCS )=0.000 E(NOE )=72.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=800.375 E(kin)=88.851 temperature=3.285 | | Etotal =802.294 grad(E)=0.594 E(BOND)=139.593 E(ANGL)=82.065 | | E(DIHE)=140.554 E(IMPR)=30.258 E(VDW )=150.012 E(ELEC)=576.219 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=9.261 | | 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 1014065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4385.617 E(kin)=13537.377 temperature=500.556 | | Etotal =-17922.994 grad(E)=34.937 E(BOND)=4061.220 E(ANGL)=3601.026 | | E(DIHE)=2567.701 E(IMPR)=326.794 E(VDW )=1119.585 E(ELEC)=-29702.598 | | E(HARM)=0.000 E(CDIH)=26.374 E(NCS )=0.000 E(NOE )=76.903 | | 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)=-4269.342 E(kin)=13563.731 temperature=501.531 | | Etotal =-17833.073 grad(E)=34.747 E(BOND)=4174.681 E(ANGL)=3551.769 | | E(DIHE)=2573.570 E(IMPR)=331.045 E(VDW )=1030.845 E(ELEC)=-29589.256 | | E(HARM)=0.000 E(CDIH)=26.393 E(NCS )=0.000 E(NOE )=67.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.492 E(kin)=75.224 temperature=2.781 | | Etotal =118.872 grad(E)=0.285 E(BOND)=74.642 E(ANGL)=71.000 | | E(DIHE)=19.156 E(IMPR)=8.244 E(VDW )=59.384 E(ELEC)=115.592 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3192.794 E(kin)=13543.820 temperature=500.794 | | Etotal =-16736.614 grad(E)=35.364 E(BOND)=4321.694 E(ANGL)=3596.654 | | E(DIHE)=2667.219 E(IMPR)=334.867 E(VDW )=1146.159 E(ELEC)=-28902.726 | | E(HARM)=0.000 E(CDIH)=27.360 E(NCS )=0.000 E(NOE )=72.158 | | 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 700 steps ----------------------- | E(kin)+E(total)=827.576 E(kin)=88.121 temperature=3.258 | | Etotal =831.376 grad(E)=0.603 E(BOND)=141.968 E(ANGL)=82.272 | | E(DIHE)=138.004 E(IMPR)=29.259 E(VDW )=148.899 E(ELEC)=587.811 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=9.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4379.434 E(kin)=13421.996 temperature=496.290 | | Etotal =-17801.430 grad(E)=34.928 E(BOND)=4119.757 E(ANGL)=3666.499 | | E(DIHE)=2570.719 E(IMPR)=343.250 E(VDW )=1104.842 E(ELEC)=-29698.817 | | E(HARM)=0.000 E(CDIH)=26.940 E(NCS )=0.000 E(NOE )=65.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.531 E(kin)=13518.758 temperature=499.868 | | Etotal =-17906.289 grad(E)=34.687 E(BOND)=4167.237 E(ANGL)=3568.206 | | E(DIHE)=2566.148 E(IMPR)=343.773 E(VDW )=1089.721 E(ELEC)=-29733.287 | | E(HARM)=0.000 E(CDIH)=25.151 E(NCS )=0.000 E(NOE )=66.762 | | 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)=43.725 E(kin)=78.017 temperature=2.885 | | Etotal =87.077 grad(E)=0.302 E(BOND)=56.327 E(ANGL)=65.147 | | E(DIHE)=7.863 E(IMPR)=11.142 E(VDW )=21.123 E(ELEC)=67.550 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=12.345 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3272.443 E(kin)=13542.149 temperature=500.733 | | Etotal =-16814.592 grad(E)=35.319 E(BOND)=4311.397 E(ANGL)=3594.758 | | E(DIHE)=2660.481 E(IMPR)=335.461 E(VDW )=1142.397 E(ELEC)=-28958.097 | | E(HARM)=0.000 E(CDIH)=27.212 E(NCS )=0.000 E(NOE )=71.799 | | 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 750 steps ----------------------- | E(kin)+E(total)=853.327 E(kin)=87.707 temperature=3.243 | | Etotal =854.834 grad(E)=0.611 E(BOND)=143.203 E(ANGL)=81.552 | | E(DIHE)=135.703 E(IMPR)=28.500 E(VDW )=144.641 E(ELEC)=604.743 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=9.417 | | 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 1028081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4426.157 E(kin)=13509.032 temperature=499.508 | | Etotal =-17935.189 grad(E)=34.798 E(BOND)=4117.231 E(ANGL)=3604.499 | | E(DIHE)=2610.860 E(IMPR)=360.866 E(VDW )=1017.775 E(ELEC)=-29743.038 | | E(HARM)=0.000 E(CDIH)=27.168 E(NCS )=0.000 E(NOE )=69.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.505 E(kin)=13530.713 temperature=500.310 | | Etotal =-17877.218 grad(E)=34.708 E(BOND)=4171.426 E(ANGL)=3558.628 | | E(DIHE)=2604.254 E(IMPR)=341.831 E(VDW )=1099.115 E(ELEC)=-29756.082 | | E(HARM)=0.000 E(CDIH)=25.198 E(NCS )=0.000 E(NOE )=78.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.113 E(kin)=58.780 temperature=2.173 | | Etotal =74.304 grad(E)=0.261 E(BOND)=63.627 E(ANGL)=55.887 | | E(DIHE)=15.733 E(IMPR)=9.737 E(VDW )=41.944 E(ELEC)=56.386 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3339.572 E(kin)=13541.435 temperature=500.706 | | Etotal =-16881.006 grad(E)=35.281 E(BOND)=4302.649 E(ANGL)=3592.500 | | E(DIHE)=2656.967 E(IMPR)=335.859 E(VDW )=1139.692 E(ELEC)=-29007.971 | | E(HARM)=0.000 E(CDIH)=27.086 E(NCS )=0.000 E(NOE )=72.212 | | 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 800 steps ----------------------- | E(kin)+E(total)=866.214 E(kin)=86.228 temperature=3.188 | | Etotal =866.936 grad(E)=0.614 E(BOND)=143.619 E(ANGL)=80.664 | | E(DIHE)=132.155 E(IMPR)=27.745 E(VDW )=140.830 E(ELEC)=616.739 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4242.132 E(kin)=13441.363 temperature=497.006 | | Etotal =-17683.495 grad(E)=34.923 E(BOND)=4195.658 E(ANGL)=3580.156 | | E(DIHE)=2562.947 E(IMPR)=353.494 E(VDW )=920.727 E(ELEC)=-29395.167 | | E(HARM)=0.000 E(CDIH)=29.231 E(NCS )=0.000 E(NOE )=69.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.171 E(kin)=13498.314 temperature=499.112 | | Etotal =-17871.486 grad(E)=34.671 E(BOND)=4145.853 E(ANGL)=3588.623 | | E(DIHE)=2582.763 E(IMPR)=351.206 E(VDW )=944.489 E(ELEC)=-29580.868 | | E(HARM)=0.000 E(CDIH)=25.677 E(NCS )=0.000 E(NOE )=70.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.288 E(kin)=50.613 temperature=1.871 | | Etotal =89.372 grad(E)=0.264 E(BOND)=62.638 E(ANGL)=56.262 | | E(DIHE)=12.236 E(IMPR)=8.254 E(VDW )=46.328 E(ELEC)=123.049 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=6.302 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3400.372 E(kin)=13538.898 temperature=500.612 | | Etotal =-16939.270 grad(E)=35.245 E(BOND)=4293.426 E(ANGL)=3592.272 | | E(DIHE)=2652.602 E(IMPR)=336.762 E(VDW )=1128.209 E(ELEC)=-29041.671 | | E(HARM)=0.000 E(CDIH)=27.004 E(NCS )=0.000 E(NOE )=72.127 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=874.957 E(kin)=85.156 temperature=3.149 | | Etotal =873.013 grad(E)=0.616 E(BOND)=144.931 E(ANGL)=79.442 | | E(DIHE)=129.427 E(IMPR)=27.231 E(VDW )=144.576 E(ELEC)=614.047 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=9.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4373.832 E(kin)=13475.931 temperature=498.284 | | Etotal =-17849.763 grad(E)=34.705 E(BOND)=4217.009 E(ANGL)=3554.406 | | E(DIHE)=2567.030 E(IMPR)=338.378 E(VDW )=909.700 E(ELEC)=-29519.052 | | E(HARM)=0.000 E(CDIH)=17.028 E(NCS )=0.000 E(NOE )=65.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4257.951 E(kin)=13538.202 temperature=500.587 | | Etotal =-17796.153 grad(E)=34.726 E(BOND)=4162.961 E(ANGL)=3580.373 | | E(DIHE)=2577.691 E(IMPR)=322.860 E(VDW )=954.728 E(ELEC)=-29485.747 | | E(HARM)=0.000 E(CDIH)=23.921 E(NCS )=0.000 E(NOE )=67.060 | | 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)=58.338 E(kin)=63.506 temperature=2.348 | | Etotal =92.870 grad(E)=0.272 E(BOND)=66.513 E(ANGL)=79.159 | | E(DIHE)=9.276 E(IMPR)=12.377 E(VDW )=33.498 E(ELEC)=53.672 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=9.757 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3448.015 E(kin)=13538.859 temperature=500.611 | | Etotal =-16986.874 grad(E)=35.216 E(BOND)=4286.178 E(ANGL)=3591.611 | | E(DIHE)=2648.440 E(IMPR)=335.990 E(VDW )=1118.571 E(ELEC)=-29066.342 | | E(HARM)=0.000 E(CDIH)=26.832 E(NCS )=0.000 E(NOE )=71.846 | | 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 900 steps ----------------------- | E(kin)+E(total)=872.810 E(kin)=84.100 temperature=3.110 | | Etotal =871.099 grad(E)=0.613 E(BOND)=144.834 E(ANGL)=79.473 | | E(DIHE)=126.964 E(IMPR)=26.814 E(VDW )=146.227 E(ELEC)=605.486 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4630.435 E(kin)=13549.936 temperature=501.020 | | Etotal =-18180.371 grad(E)=34.168 E(BOND)=4146.785 E(ANGL)=3549.680 | | E(DIHE)=2550.805 E(IMPR)=343.830 E(VDW )=999.149 E(ELEC)=-29873.466 | | E(HARM)=0.000 E(CDIH)=22.175 E(NCS )=0.000 E(NOE )=80.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4425.153 E(kin)=13553.800 temperature=501.163 | | Etotal =-17978.953 grad(E)=34.644 E(BOND)=4151.512 E(ANGL)=3620.664 | | E(DIHE)=2546.692 E(IMPR)=338.273 E(VDW )=902.270 E(ELEC)=-29628.653 | | E(HARM)=0.000 E(CDIH)=22.540 E(NCS )=0.000 E(NOE )=67.747 | | 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)=106.889 E(kin)=63.669 temperature=2.354 | | Etotal =137.423 grad(E)=0.203 E(BOND)=62.880 E(ANGL)=51.467 | | E(DIHE)=12.071 E(IMPR)=10.171 E(VDW )=53.235 E(ELEC)=176.413 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=6.040 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3499.443 E(kin)=13539.646 temperature=500.640 | | Etotal =-17039.089 grad(E)=35.186 E(BOND)=4279.090 E(ANGL)=3593.140 | | E(DIHE)=2643.085 E(IMPR)=336.110 E(VDW )=1107.187 E(ELEC)=-29095.937 | | E(HARM)=0.000 E(CDIH)=26.606 E(NCS )=0.000 E(NOE )=71.630 | | 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 950 steps ----------------------- | E(kin)+E(total)=877.446 E(kin)=83.217 temperature=3.077 | | Etotal =876.895 grad(E)=0.612 E(BOND)=144.863 E(ANGL)=78.518 | | E(DIHE)=125.680 E(IMPR)=26.208 E(VDW )=150.795 E(ELEC)=603.922 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=9.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4549.999 E(kin)=13515.268 temperature=499.739 | | Etotal =-18065.267 grad(E)=34.647 E(BOND)=4187.541 E(ANGL)=3521.884 | | E(DIHE)=2570.716 E(IMPR)=344.369 E(VDW )=928.703 E(ELEC)=-29724.456 | | E(HARM)=0.000 E(CDIH)=23.498 E(NCS )=0.000 E(NOE )=82.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4573.646 E(kin)=13513.511 temperature=499.674 | | Etotal =-18087.157 grad(E)=34.570 E(BOND)=4141.021 E(ANGL)=3580.402 | | E(DIHE)=2569.235 E(IMPR)=342.348 E(VDW )=924.143 E(ELEC)=-29738.340 | | E(HARM)=0.000 E(CDIH)=22.641 E(NCS )=0.000 E(NOE )=71.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.096 E(kin)=61.000 temperature=2.256 | | Etotal =64.059 grad(E)=0.302 E(BOND)=63.618 E(ANGL)=72.739 | | E(DIHE)=16.640 E(IMPR)=3.243 E(VDW )=39.347 E(ELEC)=90.475 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=11.001 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3553.153 E(kin)=13538.339 temperature=500.592 | | Etotal =-17091.492 grad(E)=35.155 E(BOND)=4272.187 E(ANGL)=3592.503 | | E(DIHE)=2639.393 E(IMPR)=336.422 E(VDW )=1098.035 E(ELEC)=-29128.057 | | E(HARM)=0.000 E(CDIH)=26.408 E(NCS )=0.000 E(NOE )=71.618 | | 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 1000 steps ----------------------- | E(kin)+E(total)=886.705 E(kin)=82.445 temperature=3.048 | | Etotal =884.805 grad(E)=0.615 E(BOND)=145.065 E(ANGL)=78.288 | | E(DIHE)=123.606 E(IMPR)=25.591 E(VDW )=152.548 E(ELEC)=605.391 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4508.767 E(kin)=13532.005 temperature=500.357 | | Etotal =-18040.772 grad(E)=35.031 E(BOND)=4235.422 E(ANGL)=3530.892 | | E(DIHE)=2548.309 E(IMPR)=336.187 E(VDW )=900.799 E(ELEC)=-29667.881 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=56.482 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4533.008 E(kin)=13519.735 temperature=499.904 | | Etotal =-18052.744 grad(E)=34.648 E(BOND)=4148.235 E(ANGL)=3517.514 | | E(DIHE)=2568.689 E(IMPR)=328.359 E(VDW )=965.112 E(ELEC)=-29675.786 | | E(HARM)=0.000 E(CDIH)=23.464 E(NCS )=0.000 E(NOE )=71.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.888 E(kin)=58.934 temperature=2.179 | | Etotal =63.629 grad(E)=0.262 E(BOND)=59.893 E(ANGL)=45.678 | | E(DIHE)=14.423 E(IMPR)=6.546 E(VDW )=47.391 E(ELEC)=45.851 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3599.813 E(kin)=13537.453 temperature=500.559 | | Etotal =-17137.266 grad(E)=35.131 E(BOND)=4266.284 E(ANGL)=3588.932 | | E(DIHE)=2636.026 E(IMPR)=336.038 E(VDW )=1091.705 E(ELEC)=-29154.140 | | E(HARM)=0.000 E(CDIH)=26.268 E(NCS )=0.000 E(NOE )=71.621 | | 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 1050 steps ----------------------- | E(kin)+E(total)=890.157 E(kin)=81.576 temperature=3.016 | | Etotal =887.523 grad(E)=0.613 E(BOND)=144.601 E(ANGL)=78.687 | | E(DIHE)=121.604 E(IMPR)=25.074 E(VDW )=151.892 E(ELEC)=602.288 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=9.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4371.844 E(kin)=13522.787 temperature=500.017 | | Etotal =-17894.631 grad(E)=35.102 E(BOND)=4168.765 E(ANGL)=3587.927 | | E(DIHE)=2574.577 E(IMPR)=332.824 E(VDW )=826.982 E(ELEC)=-29482.832 | | E(HARM)=0.000 E(CDIH)=35.639 E(NCS )=0.000 E(NOE )=61.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4454.796 E(kin)=13504.847 temperature=499.353 | | Etotal =-17959.644 grad(E)=34.744 E(BOND)=4151.973 E(ANGL)=3558.816 | | E(DIHE)=2563.812 E(IMPR)=334.427 E(VDW )=894.902 E(ELEC)=-29559.010 | | E(HARM)=0.000 E(CDIH)=23.394 E(NCS )=0.000 E(NOE )=72.043 | | 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)=67.474 E(kin)=59.565 temperature=2.202 | | Etotal =88.005 grad(E)=0.237 E(BOND)=53.849 E(ANGL)=41.835 | | E(DIHE)=13.131 E(IMPR)=3.692 E(VDW )=28.338 E(ELEC)=62.787 | | E(HARM)=0.000 E(CDIH)=4.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3638.676 E(kin)=13535.971 temperature=500.504 | | Etotal =-17174.647 grad(E)=35.113 E(BOND)=4261.088 E(ANGL)=3587.563 | | E(DIHE)=2632.743 E(IMPR)=335.965 E(VDW )=1082.760 E(ELEC)=-29172.543 | | E(HARM)=0.000 E(CDIH)=26.137 E(NCS )=0.000 E(NOE )=71.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=887.855 E(kin)=80.991 temperature=2.995 | | Etotal =884.075 grad(E)=0.606 E(BOND)=143.728 E(ANGL)=77.647 | | E(DIHE)=119.790 E(IMPR)=24.512 E(VDW )=154.076 E(ELEC)=594.604 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4504.371 E(kin)=13496.478 temperature=499.044 | | Etotal =-18000.849 grad(E)=35.003 E(BOND)=4248.278 E(ANGL)=3517.782 | | E(DIHE)=2553.760 E(IMPR)=342.908 E(VDW )=915.572 E(ELEC)=-29662.774 | | E(HARM)=0.000 E(CDIH)=28.085 E(NCS )=0.000 E(NOE )=55.541 | | 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)=-4419.890 E(kin)=13538.733 temperature=500.606 | | Etotal =-17958.622 grad(E)=34.810 E(BOND)=4166.421 E(ANGL)=3552.006 | | E(DIHE)=2560.453 E(IMPR)=327.902 E(VDW )=926.638 E(ELEC)=-29581.866 | | E(HARM)=0.000 E(CDIH)=25.157 E(NCS )=0.000 E(NOE )=64.667 | | 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)=23.990 E(kin)=49.799 temperature=1.841 | | Etotal =60.018 grad(E)=0.182 E(BOND)=48.368 E(ANGL)=39.753 | | E(DIHE)=8.291 E(IMPR)=7.957 E(VDW )=66.541 E(ELEC)=57.618 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=5.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3672.642 E(kin)=13536.091 temperature=500.509 | | Etotal =-17208.733 grad(E)=35.100 E(BOND)=4256.972 E(ANGL)=3586.017 | | E(DIHE)=2629.600 E(IMPR)=335.614 E(VDW )=1075.972 E(ELEC)=-29190.340 | | E(HARM)=0.000 E(CDIH)=26.095 E(NCS )=0.000 E(NOE )=71.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=882.847 E(kin)=79.891 temperature=2.954 | | Etotal =879.388 grad(E)=0.597 E(BOND)=142.246 E(ANGL)=76.735 | | E(DIHE)=118.093 E(IMPR)=24.087 E(VDW )=154.640 E(ELEC)=587.617 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=9.456 | | 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 1043631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4477.824 E(kin)=13538.221 temperature=500.587 | | Etotal =-18016.045 grad(E)=34.526 E(BOND)=4177.421 E(ANGL)=3631.927 | | E(DIHE)=2567.187 E(IMPR)=337.966 E(VDW )=916.064 E(ELEC)=-29731.918 | | E(HARM)=0.000 E(CDIH)=20.462 E(NCS )=0.000 E(NOE )=64.845 | | 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)=-4455.792 E(kin)=13518.539 temperature=499.860 | | Etotal =-17974.331 grad(E)=34.716 E(BOND)=4168.515 E(ANGL)=3545.236 | | E(DIHE)=2561.177 E(IMPR)=344.169 E(VDW )=908.298 E(ELEC)=-29590.755 | | E(HARM)=0.000 E(CDIH)=25.152 E(NCS )=0.000 E(NOE )=63.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.905 E(kin)=69.032 temperature=2.553 | | Etotal =71.503 grad(E)=0.274 E(BOND)=55.649 E(ANGL)=44.573 | | E(DIHE)=14.276 E(IMPR)=9.581 E(VDW )=16.120 E(ELEC)=67.656 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3705.273 E(kin)=13535.360 temperature=500.481 | | Etotal =-17240.633 grad(E)=35.084 E(BOND)=4253.287 E(ANGL)=3584.318 | | E(DIHE)=2626.749 E(IMPR)=335.970 E(VDW )=1068.985 E(ELEC)=-29207.024 | | E(HARM)=0.000 E(CDIH)=26.055 E(NCS )=0.000 E(NOE )=71.026 | | 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 1200 steps ----------------------- | E(kin)+E(total)=878.337 E(kin)=79.545 temperature=2.941 | | Etotal =874.483 grad(E)=0.593 E(BOND)=140.827 E(ANGL)=76.106 | | E(DIHE)=116.449 E(IMPR)=23.723 E(VDW )=155.082 E(ELEC)=580.947 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4647.954 E(kin)=13450.944 temperature=497.360 | | Etotal =-18098.899 grad(E)=34.633 E(BOND)=4164.347 E(ANGL)=3587.156 | | E(DIHE)=2564.879 E(IMPR)=342.381 E(VDW )=880.095 E(ELEC)=-29726.847 | | E(HARM)=0.000 E(CDIH)=27.087 E(NCS )=0.000 E(NOE )=62.004 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4629.210 E(kin)=13541.297 temperature=500.701 | | Etotal =-18170.507 grad(E)=34.602 E(BOND)=4142.252 E(ANGL)=3507.789 | | E(DIHE)=2587.500 E(IMPR)=333.157 E(VDW )=887.243 E(ELEC)=-29722.699 | | E(HARM)=0.000 E(CDIH)=21.931 E(NCS )=0.000 E(NOE )=72.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.292 E(kin)=59.923 temperature=2.216 | | Etotal =64.144 grad(E)=0.181 E(BOND)=47.211 E(ANGL)=40.580 | | E(DIHE)=16.549 E(IMPR)=8.111 E(VDW )=31.560 E(ELEC)=31.900 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=11.228 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3742.231 E(kin)=13535.597 temperature=500.490 | | Etotal =-17277.828 grad(E)=35.065 E(BOND)=4248.845 E(ANGL)=3581.257 | | E(DIHE)=2625.179 E(IMPR)=335.858 E(VDW )=1061.716 E(ELEC)=-29227.651 | | E(HARM)=0.000 E(CDIH)=25.890 E(NCS )=0.000 E(NOE )=71.077 | | 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 1250 steps ----------------------- | E(kin)+E(total)=879.518 E(kin)=78.863 temperature=2.916 | | Etotal =876.070 grad(E)=0.589 E(BOND)=140.006 E(ANGL)=76.493 | | E(DIHE)=114.403 E(IMPR)=23.306 E(VDW )=156.194 E(ELEC)=578.145 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=9.594 | | 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 1043486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4481.819 E(kin)=13523.124 temperature=500.029 | | Etotal =-18004.943 grad(E)=34.627 E(BOND)=4176.757 E(ANGL)=3582.134 | | E(DIHE)=2567.126 E(IMPR)=342.001 E(VDW )=877.015 E(ELEC)=-29636.810 | | E(HARM)=0.000 E(CDIH)=20.897 E(NCS )=0.000 E(NOE )=65.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4553.027 E(kin)=13503.540 temperature=499.305 | | Etotal =-18056.567 grad(E)=34.637 E(BOND)=4146.009 E(ANGL)=3576.401 | | E(DIHE)=2578.995 E(IMPR)=344.695 E(VDW )=839.194 E(ELEC)=-29627.335 | | E(HARM)=0.000 E(CDIH)=25.389 E(NCS )=0.000 E(NOE )=60.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.257 E(kin)=54.628 temperature=2.020 | | Etotal =66.347 grad(E)=0.165 E(BOND)=48.783 E(ANGL)=45.012 | | E(DIHE)=8.865 E(IMPR)=7.199 E(VDW )=50.258 E(ELEC)=87.821 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=4.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3773.415 E(kin)=13534.364 temperature=500.445 | | Etotal =-17307.779 grad(E)=35.049 E(BOND)=4244.890 E(ANGL)=3581.070 | | E(DIHE)=2623.403 E(IMPR)=336.198 E(VDW )=1053.157 E(ELEC)=-29243.023 | | E(HARM)=0.000 E(CDIH)=25.871 E(NCS )=0.000 E(NOE )=70.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=876.467 E(kin)=78.313 temperature=2.896 | | Etotal =872.110 grad(E)=0.585 E(BOND)=139.034 E(ANGL)=75.531 | | E(DIHE)=112.546 E(IMPR)=22.960 E(VDW )=159.332 E(ELEC)=572.364 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=9.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1044068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4415.608 E(kin)=13591.374 temperature=502.553 | | Etotal =-18006.983 grad(E)=34.550 E(BOND)=4192.974 E(ANGL)=3518.852 | | E(DIHE)=2524.489 E(IMPR)=348.535 E(VDW )=887.337 E(ELEC)=-29570.762 | | E(HARM)=0.000 E(CDIH)=23.349 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4504.529 E(kin)=13515.732 temperature=499.756 | | Etotal =-18020.261 grad(E)=34.678 E(BOND)=4156.115 E(ANGL)=3534.694 | | E(DIHE)=2534.804 E(IMPR)=334.942 E(VDW )=860.497 E(ELEC)=-29533.550 | | E(HARM)=0.000 E(CDIH)=23.317 E(NCS )=0.000 E(NOE )=68.918 | | 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)=47.437 E(kin)=50.114 temperature=1.853 | | Etotal =71.704 grad(E)=0.166 E(BOND)=53.804 E(ANGL)=33.836 | | E(DIHE)=17.258 E(IMPR)=6.877 E(VDW )=48.547 E(ELEC)=43.406 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=6.297 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3800.493 E(kin)=13533.674 temperature=500.419 | | Etotal =-17334.168 grad(E)=35.035 E(BOND)=4241.602 E(ANGL)=3579.352 | | E(DIHE)=2620.122 E(IMPR)=336.151 E(VDW )=1046.021 E(ELEC)=-29253.783 | | E(HARM)=0.000 E(CDIH)=25.777 E(NCS )=0.000 E(NOE )=70.590 | | 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 1350 steps ----------------------- | E(kin)+E(total)=871.143 E(kin)=77.532 temperature=2.867 | | Etotal =866.431 grad(E)=0.579 E(BOND)=137.850 E(ANGL)=74.918 | | E(DIHE)=111.752 E(IMPR)=22.571 E(VDW )=160.803 E(ELEC)=564.400 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=9.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1044811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4415.983 E(kin)=13504.580 temperature=499.343 | | Etotal =-17920.563 grad(E)=34.667 E(BOND)=4262.656 E(ANGL)=3512.144 | | E(DIHE)=2553.949 E(IMPR)=324.602 E(VDW )=826.477 E(ELEC)=-29485.434 | | E(HARM)=0.000 E(CDIH)=26.003 E(NCS )=0.000 E(NOE )=59.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4439.480 E(kin)=13520.585 temperature=499.935 | | Etotal =-17960.065 grad(E)=34.702 E(BOND)=4158.964 E(ANGL)=3540.655 | | E(DIHE)=2539.788 E(IMPR)=341.826 E(VDW )=849.911 E(ELEC)=-29470.173 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=57.288 | | 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)=22.433 E(kin)=54.676 temperature=2.022 | | Etotal =58.043 grad(E)=0.214 E(BOND)=64.071 E(ANGL)=53.433 | | E(DIHE)=11.269 E(IMPR)=7.945 E(VDW )=43.142 E(ELEC)=41.772 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=3.131 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3823.314 E(kin)=13533.207 temperature=500.402 | | Etotal =-17356.521 grad(E)=35.023 E(BOND)=4238.651 E(ANGL)=3577.970 | | E(DIHE)=2617.253 E(IMPR)=336.354 E(VDW )=1039.018 E(ELEC)=-29261.511 | | E(HARM)=0.000 E(CDIH)=25.630 E(NCS )=0.000 E(NOE )=70.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=863.635 E(kin)=76.871 temperature=2.842 | | Etotal =858.780 grad(E)=0.573 E(BOND)=136.769 E(ANGL)=74.604 | | E(DIHE)=110.766 E(IMPR)=22.240 E(VDW )=162.250 E(ELEC)=555.739 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=9.754 | | 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 1045066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4374.646 E(kin)=13526.444 temperature=500.152 | | Etotal =-17901.090 grad(E)=34.555 E(BOND)=4178.377 E(ANGL)=3572.333 | | E(DIHE)=2522.367 E(IMPR)=364.528 E(VDW )=775.678 E(ELEC)=-29409.299 | | E(HARM)=0.000 E(CDIH)=24.922 E(NCS )=0.000 E(NOE )=70.004 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4371.580 E(kin)=13518.065 temperature=499.842 | | Etotal =-17889.645 grad(E)=34.696 E(BOND)=4158.466 E(ANGL)=3568.115 | | E(DIHE)=2520.934 E(IMPR)=331.353 E(VDW )=814.578 E(ELEC)=-29372.028 | | E(HARM)=0.000 E(CDIH)=27.210 E(NCS )=0.000 E(NOE )=61.727 | | 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)=25.844 E(kin)=55.328 temperature=2.046 | | Etotal =56.190 grad(E)=0.168 E(BOND)=68.660 E(ANGL)=53.416 | | E(DIHE)=12.928 E(IMPR)=16.802 E(VDW )=19.883 E(ELEC)=57.579 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=8.641 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3842.220 E(kin)=13532.685 temperature=500.383 | | Etotal =-17374.905 grad(E)=35.012 E(BOND)=4235.886 E(ANGL)=3577.630 | | E(DIHE)=2613.931 E(IMPR)=336.182 E(VDW )=1031.278 E(ELEC)=-29265.322 | | E(HARM)=0.000 E(CDIH)=25.685 E(NCS )=0.000 E(NOE )=69.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=854.504 E(kin)=76.279 temperature=2.820 | | Etotal =849.496 grad(E)=0.567 E(BOND)=135.785 E(ANGL)=73.997 | | E(DIHE)=110.276 E(IMPR)=22.094 E(VDW )=164.645 E(ELEC)=546.550 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=9.838 | | 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 1044557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4379.297 E(kin)=13387.128 temperature=495.001 | | Etotal =-17766.425 grad(E)=34.904 E(BOND)=4237.403 E(ANGL)=3475.878 | | E(DIHE)=2504.210 E(IMPR)=337.945 E(VDW )=698.133 E(ELEC)=-29112.352 | | E(HARM)=0.000 E(CDIH)=34.235 E(NCS )=0.000 E(NOE )=58.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4369.792 E(kin)=13520.631 temperature=499.937 | | Etotal =-17890.423 grad(E)=34.678 E(BOND)=4157.605 E(ANGL)=3553.542 | | E(DIHE)=2522.806 E(IMPR)=340.594 E(VDW )=689.251 E(ELEC)=-29240.575 | | E(HARM)=0.000 E(CDIH)=24.699 E(NCS )=0.000 E(NOE )=61.653 | | 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)=29.506 E(kin)=57.637 temperature=2.131 | | Etotal =64.372 grad(E)=0.239 E(BOND)=62.498 E(ANGL)=47.225 | | E(DIHE)=10.214 E(IMPR)=10.259 E(VDW )=28.057 E(ELEC)=51.808 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3859.806 E(kin)=13532.283 temperature=500.368 | | Etotal =-17392.089 grad(E)=35.001 E(BOND)=4233.276 E(ANGL)=3576.827 | | E(DIHE)=2610.894 E(IMPR)=336.329 E(VDW )=1019.877 E(ELEC)=-29264.497 | | E(HARM)=0.000 E(CDIH)=25.652 E(NCS )=0.000 E(NOE )=69.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=845.480 E(kin)=75.763 temperature=2.801 | | Etotal =840.411 grad(E)=0.563 E(BOND)=134.724 E(ANGL)=73.389 | | E(DIHE)=109.665 E(IMPR)=21.817 E(VDW )=173.205 E(ELEC)=537.465 | | E(HARM)=0.000 E(CDIH)=6.169 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 | ------------------------------------------------------------------------------- NBONDS: found 1044130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4454.276 E(kin)=13604.979 temperature=503.056 | | Etotal =-18059.255 grad(E)=34.480 E(BOND)=4148.203 E(ANGL)=3467.714 | | E(DIHE)=2539.625 E(IMPR)=340.875 E(VDW )=818.360 E(ELEC)=-29476.825 | | E(HARM)=0.000 E(CDIH)=26.346 E(NCS )=0.000 E(NOE )=76.446 | | 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)=-4353.371 E(kin)=13535.627 temperature=500.491 | | Etotal =-17888.997 grad(E)=34.718 E(BOND)=4172.950 E(ANGL)=3478.576 | | E(DIHE)=2529.876 E(IMPR)=332.288 E(VDW )=750.776 E(ELEC)=-29237.163 | | E(HARM)=0.000 E(CDIH)=20.534 E(NCS )=0.000 E(NOE )=63.166 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.908 E(kin)=66.764 temperature=2.469 | | Etotal =83.189 grad(E)=0.176 E(BOND)=60.053 E(ANGL)=30.290 | | E(DIHE)=9.174 E(IMPR)=7.724 E(VDW )=38.327 E(ELEC)=116.071 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=7.001 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3875.727 E(kin)=13532.391 temperature=500.372 | | Etotal =-17408.118 grad(E)=34.991 E(BOND)=4231.330 E(ANGL)=3573.658 | | E(DIHE)=2608.280 E(IMPR)=336.198 E(VDW )=1011.197 E(ELEC)=-29263.616 | | E(HARM)=0.000 E(CDIH)=25.487 E(NCS )=0.000 E(NOE )=69.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=836.326 E(kin)=75.492 temperature=2.791 | | Etotal =831.527 grad(E)=0.557 E(BOND)=133.398 E(ANGL)=74.453 | | E(DIHE)=108.840 E(IMPR)=21.519 E(VDW )=177.032 E(ELEC)=529.158 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=9.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4402.079 E(kin)=13602.423 temperature=502.961 | | Etotal =-18004.502 grad(E)=34.547 E(BOND)=4139.288 E(ANGL)=3545.953 | | E(DIHE)=2515.094 E(IMPR)=327.089 E(VDW )=617.756 E(ELEC)=-29231.432 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=61.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4412.563 E(kin)=13515.599 temperature=499.751 | | Etotal =-17928.163 grad(E)=34.707 E(BOND)=4170.353 E(ANGL)=3531.890 | | E(DIHE)=2511.396 E(IMPR)=344.243 E(VDW )=707.220 E(ELEC)=-29286.501 | | E(HARM)=0.000 E(CDIH)=23.022 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 50 steps ----------------------- | E(kin)+E(total)=31.990 E(kin)=48.322 temperature=1.787 | | Etotal =51.924 grad(E)=0.164 E(BOND)=59.334 E(ANGL)=51.727 | | E(DIHE)=14.638 E(IMPR)=8.499 E(VDW )=89.989 E(ELEC)=93.548 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=4.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3892.503 E(kin)=13531.866 temperature=500.352 | | Etotal =-17424.369 grad(E)=34.983 E(BOND)=4229.425 E(ANGL)=3572.353 | | E(DIHE)=2605.253 E(IMPR)=336.450 E(VDW )=1001.697 E(ELEC)=-29264.331 | | E(HARM)=0.000 E(CDIH)=25.410 E(NCS )=0.000 E(NOE )=69.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=828.456 E(kin)=74.849 temperature=2.768 | | Etotal =823.470 grad(E)=0.551 E(BOND)=132.142 E(ANGL)=74.205 | | E(DIHE)=108.475 E(IMPR)=21.280 E(VDW )=182.788 E(ELEC)=521.102 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=9.725 | | 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 1042444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4307.894 E(kin)=13551.865 temperature=501.092 | | Etotal =-17859.758 grad(E)=34.760 E(BOND)=4092.911 E(ANGL)=3564.021 | | E(DIHE)=2500.078 E(IMPR)=325.521 E(VDW )=710.190 E(ELEC)=-29138.616 | | E(HARM)=0.000 E(CDIH)=18.121 E(NCS )=0.000 E(NOE )=68.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4458.380 E(kin)=13511.746 temperature=499.608 | | Etotal =-17970.126 grad(E)=34.649 E(BOND)=4142.086 E(ANGL)=3512.295 | | E(DIHE)=2505.997 E(IMPR)=332.970 E(VDW )=695.576 E(ELEC)=-29239.092 | | E(HARM)=0.000 E(CDIH)=21.178 E(NCS )=0.000 E(NOE )=58.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.848 E(kin)=72.974 temperature=2.698 | | Etotal =106.777 grad(E)=0.166 E(BOND)=59.787 E(ANGL)=47.757 | | E(DIHE)=10.702 E(IMPR)=9.528 E(VDW )=69.193 E(ELEC)=58.327 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=3.451 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3909.651 E(kin)=13531.256 temperature=500.330 | | Etotal =-17440.907 grad(E)=34.972 E(BOND)=4226.778 E(ANGL)=3570.533 | | E(DIHE)=2602.245 E(IMPR)=336.344 E(VDW )=992.421 E(ELEC)=-29263.566 | | E(HARM)=0.000 E(CDIH)=25.281 E(NCS )=0.000 E(NOE )=69.056 | | 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 1650 steps ----------------------- | E(kin)+E(total)=821.652 E(kin)=74.873 temperature=2.768 | | Etotal =816.487 grad(E)=0.546 E(BOND)=131.396 E(ANGL)=74.261 | | E(DIHE)=108.181 E(IMPR)=21.029 E(VDW )=187.877 E(ELEC)=513.264 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=9.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4240.657 E(kin)=13539.674 temperature=500.641 | | Etotal =-17780.332 grad(E)=34.747 E(BOND)=4091.482 E(ANGL)=3525.232 | | E(DIHE)=2514.281 E(IMPR)=334.906 E(VDW )=768.018 E(ELEC)=-29107.536 | | E(HARM)=0.000 E(CDIH)=19.493 E(NCS )=0.000 E(NOE )=73.793 | | 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)=-4251.410 E(kin)=13512.634 temperature=499.641 | | Etotal =-17764.044 grad(E)=34.773 E(BOND)=4155.278 E(ANGL)=3578.332 | | E(DIHE)=2515.796 E(IMPR)=332.489 E(VDW )=706.810 E(ELEC)=-29138.792 | | E(HARM)=0.000 E(CDIH)=21.547 E(NCS )=0.000 E(NOE )=64.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.176 E(kin)=44.865 temperature=1.659 | | Etotal =48.346 grad(E)=0.175 E(BOND)=60.748 E(ANGL)=42.721 | | E(DIHE)=6.926 E(IMPR)=4.751 E(VDW )=33.297 E(ELEC)=39.551 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=4.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3919.703 E(kin)=13530.709 temperature=500.310 | | Etotal =-17450.411 grad(E)=34.967 E(BOND)=4224.675 E(ANGL)=3570.762 | | E(DIHE)=2599.702 E(IMPR)=336.231 E(VDW )=984.021 E(ELEC)=-29259.896 | | E(HARM)=0.000 E(CDIH)=25.172 E(NCS )=0.000 E(NOE )=68.922 | | 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 1700 steps ----------------------- | E(kin)+E(total)=811.556 E(kin)=74.230 temperature=2.745 | | Etotal =806.284 grad(E)=0.540 E(BOND)=130.428 E(ANGL)=73.538 | | E(DIHE)=107.581 E(IMPR)=20.743 E(VDW )=191.365 E(ELEC)=506.145 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=9.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4433.214 E(kin)=13547.562 temperature=500.933 | | Etotal =-17980.775 grad(E)=34.617 E(BOND)=4131.102 E(ANGL)=3473.553 | | E(DIHE)=2502.886 E(IMPR)=310.509 E(VDW )=756.020 E(ELEC)=-29230.801 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=58.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4309.458 E(kin)=13546.714 temperature=500.901 | | Etotal =-17856.172 grad(E)=34.705 E(BOND)=4144.735 E(ANGL)=3547.927 | | E(DIHE)=2506.433 E(IMPR)=326.797 E(VDW )=756.928 E(ELEC)=-29233.203 | | E(HARM)=0.000 E(CDIH)=22.544 E(NCS )=0.000 E(NOE )=71.666 | | 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)=76.837 E(kin)=60.853 temperature=2.250 | | Etotal =102.488 grad(E)=0.206 E(BOND)=55.833 E(ANGL)=41.412 | | E(DIHE)=9.194 E(IMPR)=10.638 E(VDW )=22.576 E(ELEC)=55.933 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=5.156 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3930.839 E(kin)=13531.166 temperature=500.326 | | Etotal =-17462.005 grad(E)=34.959 E(BOND)=4222.391 E(ANGL)=3570.110 | | E(DIHE)=2597.037 E(IMPR)=335.961 E(VDW )=977.532 E(ELEC)=-29259.134 | | E(HARM)=0.000 E(CDIH)=25.096 E(NCS )=0.000 E(NOE )=69.000 | | 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 1750 steps ----------------------- | E(kin)+E(total)=802.614 E(kin)=73.930 temperature=2.734 | | Etotal =797.740 grad(E)=0.535 E(BOND)=129.583 E(ANGL)=72.917 | | E(DIHE)=107.177 E(IMPR)=20.584 E(VDW )=192.407 E(ELEC)=498.971 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=9.599 | | 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 1043999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4458.345 E(kin)=13439.955 temperature=496.954 | | Etotal =-17898.300 grad(E)=34.886 E(BOND)=4182.305 E(ANGL)=3542.528 | | E(DIHE)=2501.590 E(IMPR)=341.513 E(VDW )=748.654 E(ELEC)=-29299.811 | | E(HARM)=0.000 E(CDIH)=27.976 E(NCS )=0.000 E(NOE )=56.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4394.969 E(kin)=13523.946 temperature=500.059 | | Etotal =-17918.914 grad(E)=34.649 E(BOND)=4153.949 E(ANGL)=3571.358 | | E(DIHE)=2509.769 E(IMPR)=324.071 E(VDW )=783.414 E(ELEC)=-29336.589 | | E(HARM)=0.000 E(CDIH)=24.046 E(NCS )=0.000 E(NOE )=51.068 | | 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)=32.492 E(kin)=59.619 temperature=2.204 | | Etotal =63.896 grad(E)=0.149 E(BOND)=52.730 E(ANGL)=45.413 | | E(DIHE)=10.410 E(IMPR)=12.877 E(VDW )=33.994 E(ELEC)=44.870 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=4.837 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3943.731 E(kin)=13530.965 temperature=500.319 | | Etotal =-17474.697 grad(E)=34.950 E(BOND)=4220.490 E(ANGL)=3570.144 | | E(DIHE)=2594.613 E(IMPR)=335.631 E(VDW )=972.140 E(ELEC)=-29261.285 | | E(HARM)=0.000 E(CDIH)=25.067 E(NCS )=0.000 E(NOE )=68.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=795.074 E(kin)=73.579 temperature=2.721 | | Etotal =790.230 grad(E)=0.531 E(BOND)=128.566 E(ANGL)=72.294 | | E(DIHE)=106.661 E(IMPR)=20.503 E(VDW )=192.462 E(ELEC)=492.214 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=9.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1044959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4576.003 E(kin)=13523.225 temperature=500.033 | | Etotal =-18099.228 grad(E)=34.732 E(BOND)=4089.808 E(ANGL)=3563.253 | | E(DIHE)=2529.295 E(IMPR)=327.094 E(VDW )=903.774 E(ELEC)=-29603.635 | | E(HARM)=0.000 E(CDIH)=18.660 E(NCS )=0.000 E(NOE )=72.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4424.886 E(kin)=13539.276 temperature=500.626 | | Etotal =-17964.162 grad(E)=34.586 E(BOND)=4138.262 E(ANGL)=3535.629 | | E(DIHE)=2522.332 E(IMPR)=332.044 E(VDW )=777.357 E(ELEC)=-29354.533 | | E(HARM)=0.000 E(CDIH)=26.127 E(NCS )=0.000 E(NOE )=58.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.555 E(kin)=62.447 temperature=2.309 | | Etotal =98.436 grad(E)=0.168 E(BOND)=51.417 E(ANGL)=39.412 | | E(DIHE)=8.978 E(IMPR)=9.117 E(VDW )=62.353 E(ELEC)=153.313 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=4.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3956.735 E(kin)=13531.190 temperature=500.327 | | Etotal =-17487.925 grad(E)=34.941 E(BOND)=4218.268 E(ANGL)=3569.212 | | E(DIHE)=2592.660 E(IMPR)=335.534 E(VDW )=966.876 E(ELEC)=-29263.805 | | E(HARM)=0.000 E(CDIH)=25.096 E(NCS )=0.000 E(NOE )=68.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=788.186 E(kin)=73.313 temperature=2.711 | | Etotal =783.676 grad(E)=0.527 E(BOND)=127.795 E(ANGL)=71.823 | | E(DIHE)=105.871 E(IMPR)=20.287 E(VDW )=192.726 E(ELEC)=486.405 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=9.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4536.110 E(kin)=13540.982 temperature=500.689 | | Etotal =-18077.092 grad(E)=34.429 E(BOND)=4147.420 E(ANGL)=3506.004 | | E(DIHE)=2538.654 E(IMPR)=322.599 E(VDW )=844.116 E(ELEC)=-29517.731 | | E(HARM)=0.000 E(CDIH)=23.626 E(NCS )=0.000 E(NOE )=58.220 | | 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)=-4501.247 E(kin)=13516.092 temperature=499.769 | | Etotal =-18017.340 grad(E)=34.530 E(BOND)=4142.184 E(ANGL)=3548.789 | | E(DIHE)=2514.603 E(IMPR)=332.364 E(VDW )=788.107 E(ELEC)=-29427.692 | | E(HARM)=0.000 E(CDIH)=22.890 E(NCS )=0.000 E(NOE )=61.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.375 E(kin)=54.748 temperature=2.024 | | Etotal =60.353 grad(E)=0.176 E(BOND)=49.627 E(ANGL)=38.524 | | E(DIHE)=12.652 E(IMPR)=11.822 E(VDW )=64.156 E(ELEC)=79.714 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=7.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3971.065 E(kin)=13530.793 temperature=500.313 | | Etotal =-17501.857 grad(E)=34.930 E(BOND)=4216.265 E(ANGL)=3568.674 | | E(DIHE)=2590.606 E(IMPR)=335.451 E(VDW )=962.171 E(ELEC)=-29268.118 | | E(HARM)=0.000 E(CDIH)=25.038 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 1900 steps ----------------------- | E(kin)+E(total)=782.645 E(kin)=72.925 temperature=2.696 | | Etotal =777.987 grad(E)=0.525 E(BOND)=126.945 E(ANGL)=71.222 | | E(DIHE)=105.233 E(IMPR)=20.117 E(VDW )=192.596 E(ELEC)=480.853 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=9.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1046564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4455.341 E(kin)=13493.048 temperature=498.917 | | Etotal =-17948.389 grad(E)=34.387 E(BOND)=4075.134 E(ANGL)=3530.769 | | E(DIHE)=2545.171 E(IMPR)=333.889 E(VDW )=847.007 E(ELEC)=-29367.249 | | E(HARM)=0.000 E(CDIH)=21.847 E(NCS )=0.000 E(NOE )=65.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.030 E(kin)=13511.036 temperature=499.582 | | Etotal =-18073.066 grad(E)=34.479 E(BOND)=4136.972 E(ANGL)=3513.278 | | E(DIHE)=2525.512 E(IMPR)=328.768 E(VDW )=889.542 E(ELEC)=-29555.898 | | E(HARM)=0.000 E(CDIH)=21.891 E(NCS )=0.000 E(NOE )=66.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.267 E(kin)=66.336 temperature=2.453 | | Etotal =81.844 grad(E)=0.206 E(BOND)=53.327 E(ANGL)=36.228 | | E(DIHE)=10.505 E(IMPR)=14.966 E(VDW )=33.208 E(ELEC)=62.124 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=5.698 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3986.218 E(kin)=13530.286 temperature=500.294 | | Etotal =-17516.504 grad(E)=34.918 E(BOND)=4214.232 E(ANGL)=3567.254 | | E(DIHE)=2588.937 E(IMPR)=335.279 E(VDW )=960.309 E(ELEC)=-29275.497 | | E(HARM)=0.000 E(CDIH)=24.957 E(NCS )=0.000 E(NOE )=68.025 | | 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 1950 steps ----------------------- | E(kin)+E(total)=778.195 E(kin)=72.831 temperature=2.693 | | Etotal =773.348 grad(E)=0.525 E(BOND)=126.221 E(ANGL)=71.083 | | E(DIHE)=104.397 E(IMPR)=20.029 E(VDW )=190.531 E(ELEC)=476.927 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4549.751 E(kin)=13519.677 temperature=499.902 | | Etotal =-18069.428 grad(E)=34.369 E(BOND)=4067.592 E(ANGL)=3469.031 | | E(DIHE)=2505.714 E(IMPR)=346.349 E(VDW )=719.758 E(ELEC)=-29270.284 | | E(HARM)=0.000 E(CDIH)=35.545 E(NCS )=0.000 E(NOE )=56.866 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4426.466 E(kin)=13533.911 temperature=500.428 | | Etotal =-17960.377 grad(E)=34.611 E(BOND)=4146.695 E(ANGL)=3533.819 | | E(DIHE)=2518.478 E(IMPR)=335.950 E(VDW )=778.409 E(ELEC)=-29369.464 | | E(HARM)=0.000 E(CDIH)=24.745 E(NCS )=0.000 E(NOE )=70.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.409 E(kin)=69.737 temperature=2.579 | | Etotal =106.759 grad(E)=0.186 E(BOND)=60.198 E(ANGL)=44.967 | | E(DIHE)=13.070 E(IMPR)=8.185 E(VDW )=75.879 E(ELEC)=46.444 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=8.306 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3997.224 E(kin)=13530.377 temperature=500.297 | | Etotal =-17527.600 grad(E)=34.911 E(BOND)=4212.544 E(ANGL)=3566.418 | | E(DIHE)=2587.175 E(IMPR)=335.296 E(VDW )=955.762 E(ELEC)=-29277.846 | | E(HARM)=0.000 E(CDIH)=24.952 E(NCS )=0.000 E(NOE )=68.100 | | 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 2000 steps ----------------------- | E(kin)+E(total)=771.573 E(kin)=72.757 temperature=2.690 | | Etotal =766.944 grad(E)=0.521 E(BOND)=125.440 E(ANGL)=70.741 | | E(DIHE)=103.689 E(IMPR)=19.820 E(VDW )=190.644 E(ELEC)=471.213 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=9.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.05165 0.03224 -0.02589 ang. mom. [amu A/ps] : 295000.29306-668727.32291 491523.95753 kin. ener. [Kcal/mol] : 2.37302 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 1048190 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)=-2809.894 E(kin)=13426.642 temperature=496.462 | | Etotal =-16236.537 grad(E)=33.961 E(BOND)=4000.024 E(ANGL)=3560.474 | | E(DIHE)=4176.190 E(IMPR)=484.889 E(VDW )=719.758 E(ELEC)=-29270.284 | | E(HARM)=0.000 E(CDIH)=35.545 E(NCS )=0.000 E(NOE )=56.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1047936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2728.103 E(kin)=13616.089 temperature=503.467 | | Etotal =-16344.192 grad(E)=34.555 E(BOND)=4208.802 E(ANGL)=3488.012 | | E(DIHE)=3967.731 E(IMPR)=415.292 E(VDW )=815.383 E(ELEC)=-29324.838 | | E(HARM)=0.000 E(CDIH)=20.380 E(NCS )=0.000 E(NOE )=65.045 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2697.977 E(kin)=13518.785 temperature=499.869 | | Etotal =-16216.762 grad(E)=34.914 E(BOND)=4208.346 E(ANGL)=3548.158 | | E(DIHE)=4028.060 E(IMPR)=443.196 E(VDW )=728.974 E(ELEC)=-29263.894 | | E(HARM)=0.000 E(CDIH)=28.151 E(NCS )=0.000 E(NOE )=62.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.332 E(kin)=87.979 temperature=3.253 | | Etotal =92.192 grad(E)=0.381 E(BOND)=54.730 E(ANGL)=63.233 | | E(DIHE)=49.192 E(IMPR)=19.643 E(VDW )=32.147 E(ELEC)=44.480 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=6.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1048513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2810.708 E(kin)=13640.417 temperature=504.366 | | Etotal =-16451.125 grad(E)=34.582 E(BOND)=4149.635 E(ANGL)=3544.659 | | E(DIHE)=3964.575 E(IMPR)=420.186 E(VDW )=705.218 E(ELEC)=-29322.903 | | E(HARM)=0.000 E(CDIH)=28.398 E(NCS )=0.000 E(NOE )=59.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.351 E(kin)=13534.130 temperature=500.436 | | Etotal =-16260.481 grad(E)=34.830 E(BOND)=4200.334 E(ANGL)=3552.341 | | E(DIHE)=3968.269 E(IMPR)=429.042 E(VDW )=769.633 E(ELEC)=-29273.341 | | E(HARM)=0.000 E(CDIH)=26.374 E(NCS )=0.000 E(NOE )=66.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.166 E(kin)=67.931 temperature=2.512 | | Etotal =84.516 grad(E)=0.304 E(BOND)=59.520 E(ANGL)=55.865 | | E(DIHE)=9.665 E(IMPR)=7.168 E(VDW )=59.647 E(ELEC)=65.168 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=6.745 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2712.164 E(kin)=13526.457 temperature=500.152 | | Etotal =-16238.621 grad(E)=34.872 E(BOND)=4204.340 E(ANGL)=3550.250 | | E(DIHE)=3998.165 E(IMPR)=436.119 E(VDW )=749.304 E(ELEC)=-29268.618 | | E(HARM)=0.000 E(CDIH)=27.262 E(NCS )=0.000 E(NOE )=64.556 | | 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 100 steps ----------------------- | E(kin)+E(total)=38.927 E(kin)=78.970 temperature=2.920 | | Etotal =91.099 grad(E)=0.347 E(BOND)=57.315 E(ANGL)=59.699 | | E(DIHE)=46.372 E(IMPR)=16.392 E(VDW )=52.047 E(ELEC)=55.991 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=7.085 | | 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 1049100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2846.678 E(kin)=13477.030 temperature=498.325 | | Etotal =-16323.708 grad(E)=34.985 E(BOND)=4119.255 E(ANGL)=3599.434 | | E(DIHE)=3968.362 E(IMPR)=397.484 E(VDW )=658.971 E(ELEC)=-29170.871 | | E(HARM)=0.000 E(CDIH)=29.323 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2870.798 E(kin)=13524.550 temperature=500.082 | | Etotal =-16395.348 grad(E)=34.734 E(BOND)=4185.976 E(ANGL)=3541.446 | | E(DIHE)=3973.147 E(IMPR)=404.394 E(VDW )=724.690 E(ELEC)=-29308.411 | | E(HARM)=0.000 E(CDIH)=23.705 E(NCS )=0.000 E(NOE )=59.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.920 E(kin)=52.744 temperature=1.950 | | Etotal =55.142 grad(E)=0.193 E(BOND)=53.911 E(ANGL)=46.658 | | E(DIHE)=6.336 E(IMPR)=13.448 E(VDW )=23.750 E(ELEC)=52.638 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=6.576 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2765.042 E(kin)=13525.822 temperature=500.129 | | Etotal =-16290.864 grad(E)=34.826 E(BOND)=4198.219 E(ANGL)=3547.315 | | E(DIHE)=3989.825 E(IMPR)=425.544 E(VDW )=741.099 E(ELEC)=-29281.882 | | E(HARM)=0.000 E(CDIH)=26.076 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 150 steps ----------------------- | E(kin)+E(total)=82.621 E(kin)=71.314 temperature=2.637 | | Etotal =109.566 grad(E)=0.312 E(BOND)=56.866 E(ANGL)=55.847 | | E(DIHE)=39.825 E(IMPR)=21.519 E(VDW )=46.136 E(ELEC)=58.013 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=7.287 | | 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 1050072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2832.072 E(kin)=13498.891 temperature=499.133 | | Etotal =-16330.963 grad(E)=34.873 E(BOND)=4158.558 E(ANGL)=3538.880 | | E(DIHE)=3965.148 E(IMPR)=382.892 E(VDW )=619.286 E(ELEC)=-29096.571 | | E(HARM)=0.000 E(CDIH)=34.943 E(NCS )=0.000 E(NOE )=65.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.231 E(kin)=13520.807 temperature=499.943 | | Etotal =-16343.038 grad(E)=34.779 E(BOND)=4196.494 E(ANGL)=3519.808 | | E(DIHE)=3962.804 E(IMPR)=395.625 E(VDW )=682.178 E(ELEC)=-29193.266 | | E(HARM)=0.000 E(CDIH)=25.727 E(NCS )=0.000 E(NOE )=67.592 | | 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)=32.766 E(kin)=47.119 temperature=1.742 | | Etotal =55.357 grad(E)=0.174 E(BOND)=50.830 E(ANGL)=46.795 | | E(DIHE)=8.613 E(IMPR)=16.762 E(VDW )=49.288 E(ELEC)=52.173 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=6.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2779.339 E(kin)=13524.568 temperature=500.082 | | Etotal =-16303.907 grad(E)=34.814 E(BOND)=4197.788 E(ANGL)=3540.438 | | E(DIHE)=3983.070 E(IMPR)=418.064 E(VDW )=726.369 E(ELEC)=-29259.728 | | E(HARM)=0.000 E(CDIH)=25.989 E(NCS )=0.000 E(NOE )=64.103 | | 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 200 steps ----------------------- | E(kin)+E(total)=77.468 E(kin)=66.136 temperature=2.445 | | Etotal =101.390 grad(E)=0.284 E(BOND)=55.424 E(ANGL)=55.032 | | E(DIHE)=36.674 E(IMPR)=24.195 E(VDW )=53.429 E(ELEC)=68.389 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=7.487 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.03437 0.01491 -0.02289 ang. mom. [amu A/ps] :-420609.01061-152084.18325 345930.02883 kin. ener. [Kcal/mol] : 1.04499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-3332.100 E(kin)=12825.068 temperature=474.218 | | Etotal =-16157.168 grad(E)=34.461 E(BOND)=4088.617 E(ANGL)=3629.459 | | E(DIHE)=3965.148 E(IMPR)=536.049 E(VDW )=619.286 E(ELEC)=-29096.571 | | E(HARM)=0.000 E(CDIH)=34.943 E(NCS )=0.000 E(NOE )=65.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3838.750 E(kin)=12853.281 temperature=475.261 | | Etotal =-16692.031 grad(E)=34.327 E(BOND)=4015.133 E(ANGL)=3474.662 | | E(DIHE)=3944.293 E(IMPR)=458.750 E(VDW )=799.593 E(ELEC)=-29474.036 | | E(HARM)=0.000 E(CDIH)=23.595 E(NCS )=0.000 E(NOE )=65.979 | | 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)=-3652.449 E(kin)=12909.660 temperature=477.346 | | Etotal =-16562.109 grad(E)=34.589 E(BOND)=4128.615 E(ANGL)=3454.328 | | E(DIHE)=3946.788 E(IMPR)=473.153 E(VDW )=751.105 E(ELEC)=-29416.147 | | E(HARM)=0.000 E(CDIH)=26.071 E(NCS )=0.000 E(NOE )=73.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.307 E(kin)=90.633 temperature=3.351 | | Etotal =178.304 grad(E)=0.316 E(BOND)=56.975 E(ANGL)=67.558 | | E(DIHE)=11.576 E(IMPR)=22.856 E(VDW )=67.276 E(ELEC)=174.809 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4015.945 E(kin)=12856.621 temperature=475.385 | | Etotal =-16872.565 grad(E)=34.378 E(BOND)=4056.299 E(ANGL)=3376.780 | | E(DIHE)=3977.512 E(IMPR)=451.243 E(VDW )=754.596 E(ELEC)=-29567.076 | | E(HARM)=0.000 E(CDIH)=19.649 E(NCS )=0.000 E(NOE )=58.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3901.213 E(kin)=12869.757 temperature=475.870 | | Etotal =-16770.970 grad(E)=34.398 E(BOND)=4091.920 E(ANGL)=3406.213 | | E(DIHE)=3959.456 E(IMPR)=469.243 E(VDW )=763.600 E(ELEC)=-29544.620 | | E(HARM)=0.000 E(CDIH)=23.395 E(NCS )=0.000 E(NOE )=59.822 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.914 E(kin)=47.922 temperature=1.772 | | Etotal =76.996 grad(E)=0.128 E(BOND)=58.130 E(ANGL)=42.794 | | E(DIHE)=16.581 E(IMPR)=12.003 E(VDW )=31.626 E(ELEC)=70.984 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=2.851 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3776.831 E(kin)=12889.709 temperature=476.608 | | Etotal =-16666.540 grad(E)=34.493 E(BOND)=4110.268 E(ANGL)=3430.270 | | E(DIHE)=3953.122 E(IMPR)=471.198 E(VDW )=757.353 E(ELEC)=-29480.383 | | E(HARM)=0.000 E(CDIH)=24.733 E(NCS )=0.000 E(NOE )=66.900 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.662 E(kin)=75.189 temperature=2.780 | | Etotal =172.529 grad(E)=0.260 E(BOND)=60.409 E(ANGL)=61.453 | | E(DIHE)=15.639 E(IMPR)=18.359 E(VDW )=52.936 E(ELEC)=148.070 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4027.657 E(kin)=12944.605 temperature=478.638 | | Etotal =-16972.261 grad(E)=34.450 E(BOND)=4030.076 E(ANGL)=3380.754 | | E(DIHE)=3961.150 E(IMPR)=425.808 E(VDW )=882.455 E(ELEC)=-29735.550 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=60.666 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4023.849 E(kin)=12849.756 temperature=475.131 | | Etotal =-16873.605 grad(E)=34.337 E(BOND)=4085.120 E(ANGL)=3393.437 | | E(DIHE)=3948.673 E(IMPR)=439.125 E(VDW )=847.872 E(ELEC)=-29673.930 | | E(HARM)=0.000 E(CDIH)=21.412 E(NCS )=0.000 E(NOE )=64.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.856 E(kin)=58.277 temperature=2.155 | | Etotal =64.123 grad(E)=0.164 E(BOND)=48.043 E(ANGL)=46.663 | | E(DIHE)=13.406 E(IMPR)=14.885 E(VDW )=84.240 E(ELEC)=97.657 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=7.630 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3859.170 E(kin)=12876.391 temperature=476.116 | | Etotal =-16735.562 grad(E)=34.441 E(BOND)=4101.885 E(ANGL)=3417.993 | | E(DIHE)=3951.639 E(IMPR)=460.507 E(VDW )=787.526 E(ELEC)=-29544.899 | | E(HARM)=0.000 E(CDIH)=23.626 E(NCS )=0.000 E(NOE )=66.162 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.855 E(kin)=72.497 temperature=2.681 | | Etotal =175.336 grad(E)=0.244 E(BOND)=57.816 E(ANGL)=59.539 | | E(DIHE)=15.079 E(IMPR)=22.960 E(VDW )=77.810 E(ELEC)=161.617 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=8.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1050491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4225.546 E(kin)=12758.368 temperature=471.752 | | Etotal =-16983.915 grad(E)=34.434 E(BOND)=4077.021 E(ANGL)=3407.042 | | E(DIHE)=3975.365 E(IMPR)=446.711 E(VDW )=865.576 E(ELEC)=-29837.839 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=61.898 | | 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)=-4176.497 E(kin)=12866.000 temperature=475.731 | | Etotal =-17042.497 grad(E)=34.269 E(BOND)=4075.152 E(ANGL)=3375.741 | | E(DIHE)=3969.603 E(IMPR)=440.783 E(VDW )=857.094 E(ELEC)=-29846.557 | | E(HARM)=0.000 E(CDIH)=23.464 E(NCS )=0.000 E(NOE )=62.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.602 E(kin)=50.682 temperature=1.874 | | Etotal =53.603 grad(E)=0.150 E(BOND)=43.930 E(ANGL)=35.570 | | E(DIHE)=5.109 E(IMPR)=5.555 E(VDW )=23.926 E(ELEC)=58.123 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=10.395 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3938.502 E(kin)=12873.793 temperature=476.020 | | Etotal =-16812.295 grad(E)=34.398 E(BOND)=4095.202 E(ANGL)=3407.430 | | E(DIHE)=3956.130 E(IMPR)=455.576 E(VDW )=804.918 E(ELEC)=-29620.313 | | E(HARM)=0.000 E(CDIH)=23.585 E(NCS )=0.000 E(NOE )=65.178 | | 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 200 steps ----------------------- | E(kin)+E(total)=217.693 E(kin)=67.854 temperature=2.509 | | Etotal =203.567 grad(E)=0.236 E(BOND)=55.888 E(ANGL)=57.530 | | E(DIHE)=15.413 E(IMPR)=21.818 E(VDW )=74.776 E(ELEC)=193.641 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=8.903 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.07348 -0.00269 0.00774 ang. mom. [amu A/ps] : 390711.33612-304122.69269 125056.22763 kin. ener. [Kcal/mol] : 2.96339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-4692.251 E(kin)=12089.439 temperature=447.017 | | Etotal =-16781.690 grad(E)=34.079 E(BOND)=4008.416 E(ANGL)=3499.187 | | E(DIHE)=3975.365 E(IMPR)=625.396 E(VDW )=865.576 E(ELEC)=-29837.839 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=61.898 | | 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 1050838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5207.045 E(kin)=12332.710 temperature=456.012 | | Etotal =-17539.754 grad(E)=33.456 E(BOND)=3851.422 E(ANGL)=3277.616 | | E(DIHE)=3965.406 E(IMPR)=473.838 E(VDW )=735.542 E(ELEC)=-29926.297 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=65.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4979.427 E(kin)=12238.990 temperature=452.547 | | Etotal =-17218.417 grad(E)=33.748 E(BOND)=3958.175 E(ANGL)=3345.717 | | E(DIHE)=3967.517 E(IMPR)=532.884 E(VDW )=823.418 E(ELEC)=-29932.871 | | E(HARM)=0.000 E(CDIH)=23.746 E(NCS )=0.000 E(NOE )=62.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.428 E(kin)=65.025 temperature=2.404 | | Etotal =141.926 grad(E)=0.200 E(BOND)=61.876 E(ANGL)=64.524 | | E(DIHE)=8.238 E(IMPR)=29.327 E(VDW )=56.218 E(ELEC)=52.470 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5482.493 E(kin)=12225.491 temperature=452.048 | | Etotal =-17707.984 grad(E)=33.665 E(BOND)=3937.812 E(ANGL)=3248.766 | | E(DIHE)=3938.749 E(IMPR)=472.624 E(VDW )=904.776 E(ELEC)=-30290.754 | | E(HARM)=0.000 E(CDIH)=22.099 E(NCS )=0.000 E(NOE )=57.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5377.740 E(kin)=12203.083 temperature=451.219 | | Etotal =-17580.823 grad(E)=33.427 E(BOND)=3907.882 E(ANGL)=3253.229 | | E(DIHE)=3944.165 E(IMPR)=486.514 E(VDW )=833.914 E(ELEC)=-30087.214 | | E(HARM)=0.000 E(CDIH)=20.154 E(NCS )=0.000 E(NOE )=60.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.638 E(kin)=52.255 temperature=1.932 | | Etotal =79.859 grad(E)=0.217 E(BOND)=43.219 E(ANGL)=49.481 | | E(DIHE)=14.493 E(IMPR)=11.611 E(VDW )=63.774 E(ELEC)=102.919 | | E(HARM)=0.000 E(CDIH)=5.755 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5178.583 E(kin)=12221.037 temperature=451.883 | | Etotal =-17399.620 grad(E)=33.587 E(BOND)=3933.029 E(ANGL)=3299.473 | | E(DIHE)=3955.841 E(IMPR)=509.699 E(VDW )=828.666 E(ELEC)=-30010.043 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=61.766 | | 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 100 steps ----------------------- | E(kin)+E(total)=228.261 E(kin)=61.659 temperature=2.280 | | Etotal =214.697 grad(E)=0.263 E(BOND)=58.996 E(ANGL)=73.786 | | E(DIHE)=16.592 E(IMPR)=32.171 E(VDW )=60.344 E(ELEC)=112.375 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=8.390 | | 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 1054559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5753.630 E(kin)=12181.610 temperature=450.425 | | Etotal =-17935.240 grad(E)=33.139 E(BOND)=3777.209 E(ANGL)=3318.183 | | E(DIHE)=3934.106 E(IMPR)=492.951 E(VDW )=966.184 E(ELEC)=-30506.059 | | E(HARM)=0.000 E(CDIH)=23.479 E(NCS )=0.000 E(NOE )=58.706 | | 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)=-5659.618 E(kin)=12200.923 temperature=451.140 | | Etotal =-17860.541 grad(E)=33.221 E(BOND)=3864.423 E(ANGL)=3214.459 | | E(DIHE)=3951.125 E(IMPR)=493.117 E(VDW )=929.741 E(ELEC)=-30393.614 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=59.452 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.281 E(kin)=68.341 temperature=2.527 | | Etotal =68.861 grad(E)=0.161 E(BOND)=40.614 E(ANGL)=41.705 | | E(DIHE)=16.193 E(IMPR)=15.263 E(VDW )=18.964 E(ELEC)=78.191 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=5.597 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5338.928 E(kin)=12214.332 temperature=451.635 | | Etotal =-17553.260 grad(E)=33.465 E(BOND)=3910.160 E(ANGL)=3271.135 | | E(DIHE)=3954.269 E(IMPR)=504.172 E(VDW )=862.358 E(ELEC)=-30137.900 | | E(HARM)=0.000 E(CDIH)=21.552 E(NCS )=0.000 E(NOE )=60.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=295.193 E(kin)=64.663 temperature=2.391 | | Etotal =281.995 grad(E)=0.291 E(BOND)=62.579 E(ANGL)=76.259 | | E(DIHE)=16.609 E(IMPR)=28.788 E(VDW )=69.410 E(ELEC)=207.730 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5820.484 E(kin)=12207.906 temperature=451.398 | | Etotal =-18028.389 grad(E)=32.966 E(BOND)=3832.111 E(ANGL)=3224.425 | | E(DIHE)=3915.824 E(IMPR)=490.869 E(VDW )=951.079 E(ELEC)=-30516.070 | | E(HARM)=0.000 E(CDIH)=16.819 E(NCS )=0.000 E(NOE )=56.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5713.320 E(kin)=12178.318 temperature=450.304 | | Etotal =-17891.638 grad(E)=33.181 E(BOND)=3861.283 E(ANGL)=3245.150 | | E(DIHE)=3920.434 E(IMPR)=509.674 E(VDW )=967.468 E(ELEC)=-30479.265 | | E(HARM)=0.000 E(CDIH)=20.765 E(NCS )=0.000 E(NOE )=62.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.486 E(kin)=64.975 temperature=2.403 | | Etotal =82.899 grad(E)=0.202 E(BOND)=47.467 E(ANGL)=39.210 | | E(DIHE)=14.281 E(IMPR)=13.577 E(VDW )=37.972 E(ELEC)=38.725 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=3.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5432.526 E(kin)=12205.328 temperature=451.302 | | Etotal =-17637.855 grad(E)=33.394 E(BOND)=3897.941 E(ANGL)=3264.639 | | E(DIHE)=3945.810 E(IMPR)=505.547 E(VDW )=888.635 E(ELEC)=-30223.241 | | E(HARM)=0.000 E(CDIH)=21.355 E(NCS )=0.000 E(NOE )=61.459 | | 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)=303.567 E(kin)=66.593 temperature=2.462 | | Etotal =287.798 grad(E)=0.298 E(BOND)=62.836 E(ANGL)=69.804 | | E(DIHE)=21.738 E(IMPR)=25.948 E(VDW )=77.751 E(ELEC)=233.641 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=6.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00650 -0.00920 0.00775 ang. mom. [amu A/ps] : 12265.76723 370427.16612-187408.43114 kin. ener. [Kcal/mol] : 0.10134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-6297.455 E(kin)=11512.001 temperature=425.666 | | Etotal =-17809.457 grad(E)=32.685 E(BOND)=3768.603 E(ANGL)=3310.518 | | E(DIHE)=3915.824 E(IMPR)=687.216 E(VDW )=951.079 E(ELEC)=-30516.070 | | E(HARM)=0.000 E(CDIH)=16.819 E(NCS )=0.000 E(NOE )=56.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1059047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7112.760 E(kin)=11583.416 temperature=428.307 | | Etotal =-18696.175 grad(E)=31.729 E(BOND)=3627.422 E(ANGL)=3034.394 | | E(DIHE)=3954.754 E(IMPR)=542.084 E(VDW )=932.064 E(ELEC)=-30867.537 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=65.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6760.519 E(kin)=11594.740 temperature=428.725 | | Etotal =-18355.259 grad(E)=32.217 E(BOND)=3733.403 E(ANGL)=3106.268 | | E(DIHE)=3924.248 E(IMPR)=575.153 E(VDW )=929.157 E(ELEC)=-30711.646 | | E(HARM)=0.000 E(CDIH)=20.397 E(NCS )=0.000 E(NOE )=67.760 | | 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)=256.685 E(kin)=54.694 temperature=2.022 | | Etotal =236.383 grad(E)=0.229 E(BOND)=66.572 E(ANGL)=64.599 | | E(DIHE)=13.750 E(IMPR)=29.759 E(VDW )=22.528 E(ELEC)=126.257 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=5.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1058160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7205.516 E(kin)=11439.493 temperature=422.985 | | Etotal =-18645.009 grad(E)=31.810 E(BOND)=3696.551 E(ANGL)=3000.702 | | E(DIHE)=3973.308 E(IMPR)=537.752 E(VDW )=1050.717 E(ELEC)=-30991.502 | | E(HARM)=0.000 E(CDIH)=24.708 E(NCS )=0.000 E(NOE )=62.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7173.881 E(kin)=11502.130 temperature=425.301 | | Etotal =-18676.011 grad(E)=31.892 E(BOND)=3692.586 E(ANGL)=3002.959 | | E(DIHE)=3965.691 E(IMPR)=540.862 E(VDW )=1019.058 E(ELEC)=-30974.873 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=57.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.338 E(kin)=47.558 temperature=1.759 | | Etotal =50.981 grad(E)=0.114 E(BOND)=46.374 E(ANGL)=30.994 | | E(DIHE)=9.437 E(IMPR)=9.512 E(VDW )=54.173 E(ELEC)=63.305 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=8.737 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6967.200 E(kin)=11548.435 temperature=427.013 | | Etotal =-18515.635 grad(E)=32.055 E(BOND)=3712.995 E(ANGL)=3054.614 | | E(DIHE)=3944.970 E(IMPR)=558.008 E(VDW )=974.107 E(ELEC)=-30843.260 | | E(HARM)=0.000 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=62.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=276.073 E(kin)=69.071 temperature=2.554 | | Etotal =234.432 grad(E)=0.244 E(BOND)=60.891 E(ANGL)=72.353 | | E(DIHE)=23.842 E(IMPR)=27.964 E(VDW )=61.169 E(ELEC)=165.216 | | E(HARM)=0.000 E(CDIH)=3.949 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 | ------------------------------------------------------------------------------- NBONDS: found 1058186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7222.507 E(kin)=11482.018 temperature=424.557 | | Etotal =-18704.525 grad(E)=31.881 E(BOND)=3683.812 E(ANGL)=3036.001 | | E(DIHE)=3955.755 E(IMPR)=554.666 E(VDW )=985.058 E(ELEC)=-31001.872 | | E(HARM)=0.000 E(CDIH)=22.521 E(NCS )=0.000 E(NOE )=59.535 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7238.631 E(kin)=11497.633 temperature=425.135 | | Etotal =-18736.264 grad(E)=31.840 E(BOND)=3668.851 E(ANGL)=3026.337 | | E(DIHE)=3953.424 E(IMPR)=548.250 E(VDW )=1002.984 E(ELEC)=-31012.511 | | E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=55.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.311 E(kin)=44.801 temperature=1.657 | | Etotal =55.704 grad(E)=0.066 E(BOND)=38.117 E(ANGL)=36.591 | | E(DIHE)=9.409 E(IMPR)=13.291 E(VDW )=31.479 E(ELEC)=54.449 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=6.364 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7057.677 E(kin)=11531.501 temperature=426.387 | | Etotal =-18589.178 grad(E)=31.983 E(BOND)=3698.280 E(ANGL)=3045.188 | | E(DIHE)=3947.788 E(IMPR)=554.755 E(VDW )=983.733 E(ELEC)=-30899.677 | | E(HARM)=0.000 E(CDIH)=20.551 E(NCS )=0.000 E(NOE )=60.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.400 E(kin)=66.506 temperature=2.459 | | Etotal =220.206 grad(E)=0.226 E(BOND)=58.216 E(ANGL)=64.140 | | E(DIHE)=20.600 E(IMPR)=24.523 E(VDW )=54.864 E(ELEC)=159.848 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7056.972 E(kin)=11533.586 temperature=426.464 | | Etotal =-18590.558 grad(E)=31.882 E(BOND)=3726.343 E(ANGL)=3041.095 | | E(DIHE)=3970.328 E(IMPR)=537.477 E(VDW )=1123.802 E(ELEC)=-31062.347 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=57.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7176.270 E(kin)=11475.148 temperature=424.303 | | Etotal =-18651.417 grad(E)=31.880 E(BOND)=3680.504 E(ANGL)=3032.562 | | E(DIHE)=3970.943 E(IMPR)=542.254 E(VDW )=1023.747 E(ELEC)=-30978.417 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=58.537 | | 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 50 steps ----------------------- | E(kin)+E(total)=69.818 E(kin)=48.324 temperature=1.787 | | Etotal =88.841 grad(E)=0.144 E(BOND)=44.486 E(ANGL)=37.222 | | E(DIHE)=10.563 E(IMPR)=12.105 E(VDW )=48.178 E(ELEC)=33.849 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=4.851 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7087.325 E(kin)=11517.413 temperature=425.866 | | Etotal =-18604.738 grad(E)=31.957 E(BOND)=3693.836 E(ANGL)=3042.032 | | E(DIHE)=3953.576 E(IMPR)=551.630 E(VDW )=993.737 E(ELEC)=-30919.362 | | E(HARM)=0.000 E(CDIH)=20.026 E(NCS )=0.000 E(NOE )=59.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.906 E(kin)=67.056 temperature=2.479 | | Etotal =197.655 grad(E)=0.213 E(BOND)=55.640 E(ANGL)=58.836 | | E(DIHE)=21.135 E(IMPR)=22.737 E(VDW )=56.018 E(ELEC)=143.571 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=8.042 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00844 0.02329 0.01843 ang. mom. [amu A/ps] : 710590.73938-264596.15166 629465.51519 kin. ener. [Kcal/mol] : 0.51673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-7628.598 E(kin)=10719.006 temperature=396.344 | | Etotal =-18347.604 grad(E)=31.679 E(BOND)=3666.308 E(ANGL)=3129.093 | | E(DIHE)=3970.328 E(IMPR)=752.468 E(VDW )=1123.802 E(ELEC)=-31062.347 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=57.116 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1060470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8435.829 E(kin)=10764.087 temperature=398.011 | | Etotal =-19199.916 grad(E)=31.195 E(BOND)=3564.477 E(ANGL)=2917.982 | | E(DIHE)=3965.516 E(IMPR)=583.467 E(VDW )=957.153 E(ELEC)=-31263.664 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=57.178 | | 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)=-8123.378 E(kin)=10918.418 temperature=403.718 | | Etotal =-19041.796 grad(E)=31.133 E(BOND)=3557.249 E(ANGL)=2917.704 | | E(DIHE)=3953.927 E(IMPR)=596.952 E(VDW )=971.721 E(ELEC)=-31114.169 | | E(HARM)=0.000 E(CDIH)=16.972 E(NCS )=0.000 E(NOE )=57.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=276.158 E(kin)=76.704 temperature=2.836 | | Etotal =240.931 grad(E)=0.234 E(BOND)=64.019 E(ANGL)=77.935 | | E(DIHE)=12.432 E(IMPR)=42.010 E(VDW )=52.117 E(ELEC)=63.583 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8641.728 E(kin)=10802.462 temperature=399.430 | | Etotal =-19444.189 grad(E)=30.695 E(BOND)=3488.575 E(ANGL)=2849.338 | | E(DIHE)=3969.015 E(IMPR)=539.890 E(VDW )=1108.966 E(ELEC)=-31464.242 | | E(HARM)=0.000 E(CDIH)=21.428 E(NCS )=0.000 E(NOE )=42.842 | | 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)=-8508.646 E(kin)=10842.649 temperature=400.916 | | Etotal =-19351.296 grad(E)=30.862 E(BOND)=3521.920 E(ANGL)=2824.937 | | E(DIHE)=3960.967 E(IMPR)=543.123 E(VDW )=1066.119 E(ELEC)=-31345.735 | | E(HARM)=0.000 E(CDIH)=21.427 E(NCS )=0.000 E(NOE )=55.945 | | 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)=70.709 E(kin)=48.475 temperature=1.792 | | Etotal =92.065 grad(E)=0.231 E(BOND)=40.094 E(ANGL)=41.896 | | E(DIHE)=6.636 E(IMPR)=11.830 E(VDW )=38.728 E(ELEC)=87.719 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=8.978 | | 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)=-8316.012 E(kin)=10880.534 temperature=402.317 | | Etotal =-19196.546 grad(E)=30.997 E(BOND)=3539.585 E(ANGL)=2871.320 | | E(DIHE)=3957.447 E(IMPR)=570.037 E(VDW )=1018.920 E(ELEC)=-31229.952 | | E(HARM)=0.000 E(CDIH)=19.199 E(NCS )=0.000 E(NOE )=56.897 | | 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 100 steps ----------------------- | E(kin)+E(total)=278.818 E(kin)=74.511 temperature=2.755 | | Etotal =239.185 grad(E)=0.269 E(BOND)=56.259 E(ANGL)=77.885 | | E(DIHE)=10.568 E(IMPR)=40.949 E(VDW )=65.847 E(ELEC)=138.832 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=6.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8488.793 E(kin)=10894.817 temperature=402.845 | | Etotal =-19383.610 grad(E)=30.511 E(BOND)=3474.125 E(ANGL)=2790.299 | | E(DIHE)=3948.201 E(IMPR)=536.741 E(VDW )=1131.208 E(ELEC)=-31337.630 | | E(HARM)=0.000 E(CDIH)=22.202 E(NCS )=0.000 E(NOE )=51.243 | | 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)=-8582.021 E(kin)=10800.210 temperature=399.347 | | Etotal =-19382.231 grad(E)=30.797 E(BOND)=3514.062 E(ANGL)=2801.054 | | E(DIHE)=3965.029 E(IMPR)=541.921 E(VDW )=1126.290 E(ELEC)=-31407.231 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=55.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.822 E(kin)=43.990 temperature=1.627 | | Etotal =68.111 grad(E)=0.209 E(BOND)=51.029 E(ANGL)=55.571 | | E(DIHE)=10.834 E(IMPR)=12.182 E(VDW )=31.041 E(ELEC)=57.401 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=4.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8404.682 E(kin)=10853.759 temperature=401.327 | | Etotal =-19258.441 grad(E)=30.931 E(BOND)=3531.077 E(ANGL)=2847.898 | | E(DIHE)=3959.974 E(IMPR)=560.665 E(VDW )=1054.710 E(ELEC)=-31289.045 | | E(HARM)=0.000 E(CDIH)=19.788 E(NCS )=0.000 E(NOE )=56.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.368 E(kin)=76.027 temperature=2.811 | | Etotal =217.596 grad(E)=0.268 E(BOND)=55.882 E(ANGL)=78.553 | | E(DIHE)=11.241 E(IMPR)=36.647 E(VDW )=75.984 E(ELEC)=144.678 | | E(HARM)=0.000 E(CDIH)=5.042 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 | ------------------------------------------------------------------------------- NBONDS: found 1066139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8713.497 E(kin)=10788.583 temperature=398.917 | | Etotal =-19502.080 grad(E)=30.635 E(BOND)=3520.289 E(ANGL)=2749.184 | | E(DIHE)=3929.888 E(IMPR)=521.133 E(VDW )=1108.246 E(ELEC)=-31417.473 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=65.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8592.449 E(kin)=10844.109 temperature=400.970 | | Etotal =-19436.557 grad(E)=30.764 E(BOND)=3507.616 E(ANGL)=2801.222 | | E(DIHE)=3953.665 E(IMPR)=510.435 E(VDW )=1060.109 E(ELEC)=-31354.858 | | E(HARM)=0.000 E(CDIH)=20.432 E(NCS )=0.000 E(NOE )=64.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.270 E(kin)=54.578 temperature=2.018 | | Etotal =113.304 grad(E)=0.182 E(BOND)=37.107 E(ANGL)=40.566 | | E(DIHE)=11.881 E(IMPR)=12.695 E(VDW )=49.671 E(ELEC)=47.729 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=4.810 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8451.624 E(kin)=10851.347 temperature=401.238 | | Etotal =-19302.970 grad(E)=30.889 E(BOND)=3525.212 E(ANGL)=2836.229 | | E(DIHE)=3958.397 E(IMPR)=548.108 E(VDW )=1056.060 E(ELEC)=-31305.498 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=58.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=245.783 E(kin)=71.395 temperature=2.640 | | Etotal =211.350 grad(E)=0.259 E(BOND)=52.816 E(ANGL)=73.810 | | E(DIHE)=11.727 E(IMPR)=38.995 E(VDW )=70.374 E(ELEC)=130.692 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=6.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.01358 0.01132 -0.01592 ang. mom. [amu A/ps] : 159899.93500 144027.26503 299687.42261 kin. ener. [Kcal/mol] : 0.30689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-8977.352 E(kin)=10296.329 temperature=380.716 | | Etotal =-19273.681 grad(E)=30.482 E(BOND)=3461.663 E(ANGL)=2827.755 | | E(DIHE)=3929.888 E(IMPR)=729.586 E(VDW )=1108.246 E(ELEC)=-31417.473 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=65.714 | | 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 1068408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9876.896 E(kin)=10194.515 temperature=376.951 | | Etotal =-20071.412 grad(E)=29.764 E(BOND)=3408.068 E(ANGL)=2661.530 | | E(DIHE)=3935.143 E(IMPR)=539.327 E(VDW )=1113.783 E(ELEC)=-31805.377 | | E(HARM)=0.000 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=57.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9526.156 E(kin)=10250.883 temperature=379.035 | | Etotal =-19777.039 grad(E)=30.165 E(BOND)=3446.428 E(ANGL)=2744.239 | | E(DIHE)=3942.338 E(IMPR)=574.288 E(VDW )=1054.964 E(ELEC)=-31621.866 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=64.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=269.391 E(kin)=67.134 temperature=2.482 | | Etotal =233.193 grad(E)=0.283 E(BOND)=50.138 E(ANGL)=52.570 | | E(DIHE)=11.432 E(IMPR)=46.804 E(VDW )=57.154 E(ELEC)=152.934 | | E(HARM)=0.000 E(CDIH)=2.874 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 | ------------------------------------------------------------------------------- NBONDS: found 1067958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10094.848 E(kin)=10166.822 temperature=375.927 | | Etotal =-20261.670 grad(E)=29.353 E(BOND)=3381.056 E(ANGL)=2562.116 | | E(DIHE)=3957.883 E(IMPR)=525.336 E(VDW )=1135.680 E(ELEC)=-31907.273 | | E(HARM)=0.000 E(CDIH)=22.531 E(NCS )=0.000 E(NOE )=61.000 | | 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)=-9993.211 E(kin)=10165.919 temperature=375.894 | | Etotal =-20159.131 grad(E)=29.858 E(BOND)=3412.337 E(ANGL)=2643.073 | | E(DIHE)=3960.298 E(IMPR)=529.762 E(VDW )=1157.801 E(ELEC)=-31943.876 | | E(HARM)=0.000 E(CDIH)=21.037 E(NCS )=0.000 E(NOE )=60.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.274 E(kin)=50.668 temperature=1.873 | | Etotal =76.258 grad(E)=0.254 E(BOND)=49.125 E(ANGL)=55.048 | | E(DIHE)=14.164 E(IMPR)=9.958 E(VDW )=36.190 E(ELEC)=60.958 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9759.684 E(kin)=10208.401 temperature=377.464 | | Etotal =-19968.085 grad(E)=30.011 E(BOND)=3429.383 E(ANGL)=2693.656 | | E(DIHE)=3951.318 E(IMPR)=552.025 E(VDW )=1106.383 E(ELEC)=-31782.871 | | E(HARM)=0.000 E(CDIH)=19.644 E(NCS )=0.000 E(NOE )=62.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.463 E(kin)=73.088 temperature=2.702 | | Etotal =258.061 grad(E)=0.310 E(BOND)=52.479 E(ANGL)=73.862 | | E(DIHE)=15.694 E(IMPR)=40.503 E(VDW )=70.228 E(ELEC)=198.683 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=4.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1069012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10079.993 E(kin)=10166.934 temperature=375.931 | | Etotal =-20246.926 grad(E)=29.721 E(BOND)=3437.765 E(ANGL)=2608.246 | | E(DIHE)=3974.311 E(IMPR)=519.551 E(VDW )=1033.924 E(ELEC)=-31901.905 | | E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=68.516 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10061.588 E(kin)=10141.101 temperature=374.976 | | Etotal =-20202.689 grad(E)=29.799 E(BOND)=3384.602 E(ANGL)=2640.199 | | E(DIHE)=3965.192 E(IMPR)=533.958 E(VDW )=1074.121 E(ELEC)=-31876.623 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=59.219 | | 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)=32.358 E(kin)=51.273 temperature=1.896 | | Etotal =58.676 grad(E)=0.226 E(BOND)=40.688 E(ANGL)=36.051 | | E(DIHE)=15.702 E(IMPR)=12.763 E(VDW )=50.802 E(ELEC)=58.352 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9860.318 E(kin)=10185.968 temperature=376.635 | | Etotal =-20046.286 grad(E)=29.941 E(BOND)=3414.456 E(ANGL)=2675.837 | | E(DIHE)=3955.943 E(IMPR)=546.002 E(VDW )=1095.629 E(ELEC)=-31814.122 | | E(HARM)=0.000 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=61.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=287.058 E(kin)=73.784 temperature=2.728 | | Etotal =240.366 grad(E)=0.302 E(BOND)=53.231 E(ANGL)=68.595 | | E(DIHE)=17.005 E(IMPR)=34.936 E(VDW )=66.179 E(ELEC)=171.479 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=5.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1071948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10212.491 E(kin)=10127.795 temperature=374.484 | | Etotal =-20340.287 grad(E)=29.743 E(BOND)=3403.118 E(ANGL)=2696.381 | | E(DIHE)=3961.719 E(IMPR)=548.292 E(VDW )=1269.981 E(ELEC)=-32306.664 | | E(HARM)=0.000 E(CDIH)=26.310 E(NCS )=0.000 E(NOE )=60.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10148.962 E(kin)=10157.844 temperature=375.595 | | Etotal =-20306.806 grad(E)=29.751 E(BOND)=3390.396 E(ANGL)=2642.595 | | E(DIHE)=3964.222 E(IMPR)=539.137 E(VDW )=1183.089 E(ELEC)=-32107.393 | | E(HARM)=0.000 E(CDIH)=20.855 E(NCS )=0.000 E(NOE )=60.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.583 E(kin)=48.211 temperature=1.783 | | Etotal =67.094 grad(E)=0.217 E(BOND)=42.979 E(ANGL)=37.705 | | E(DIHE)=11.253 E(IMPR)=15.667 E(VDW )=83.876 E(ELEC)=135.684 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=3.089 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9932.479 E(kin)=10178.937 temperature=376.375 | | Etotal =-20111.416 grad(E)=29.893 E(BOND)=3408.441 E(ANGL)=2667.526 | | E(DIHE)=3958.013 E(IMPR)=544.286 E(VDW )=1117.494 E(ELEC)=-31887.439 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=61.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=279.398 E(kin)=69.371 temperature=2.565 | | Etotal =239.129 grad(E)=0.295 E(BOND)=51.918 E(ANGL)=63.965 | | E(DIHE)=16.167 E(IMPR)=31.394 E(VDW )=80.484 E(ELEC)=206.840 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=4.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.01127 -0.01680 0.01044 ang. mom. [amu A/ps] : 239873.89473-145655.78048-147689.93171 kin. ener. [Kcal/mol] : 0.28083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-10779.542 E(kin)=9318.246 temperature=344.550 | | Etotal =-20097.788 grad(E)=29.671 E(BOND)=3348.467 E(ANGL)=2774.214 | | E(DIHE)=3961.719 E(IMPR)=767.608 E(VDW )=1269.981 E(ELEC)=-32306.664 | | E(HARM)=0.000 E(CDIH)=26.310 E(NCS )=0.000 E(NOE )=60.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11481.613 E(kin)=9493.038 temperature=351.013 | | Etotal =-20974.651 grad(E)=29.093 E(BOND)=3300.963 E(ANGL)=2580.018 | | E(DIHE)=3972.392 E(IMPR)=522.183 E(VDW )=1164.738 E(ELEC)=-32596.171 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=63.724 | | 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)=-11174.144 E(kin)=9554.883 temperature=353.300 | | Etotal =-20729.027 grad(E)=29.247 E(BOND)=3284.507 E(ANGL)=2621.101 | | E(DIHE)=3963.883 E(IMPR)=577.617 E(VDW )=1217.505 E(ELEC)=-32474.835 | | E(HARM)=0.000 E(CDIH)=17.626 E(NCS )=0.000 E(NOE )=63.569 | | 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)=240.765 E(kin)=78.185 temperature=2.891 | | Etotal =225.305 grad(E)=0.204 E(BOND)=56.763 E(ANGL)=64.860 | | E(DIHE)=12.405 E(IMPR)=52.010 E(VDW )=26.861 E(ELEC)=106.017 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1077623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11796.770 E(kin)=9441.384 temperature=349.103 | | Etotal =-21238.154 grad(E)=28.818 E(BOND)=3228.743 E(ANGL)=2577.898 | | E(DIHE)=3972.294 E(IMPR)=529.897 E(VDW )=1353.469 E(ELEC)=-32989.993 | | E(HARM)=0.000 E(CDIH)=23.545 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11611.913 E(kin)=9503.079 temperature=351.384 | | Etotal =-21114.992 grad(E)=28.926 E(BOND)=3223.301 E(ANGL)=2536.160 | | E(DIHE)=3974.859 E(IMPR)=539.755 E(VDW )=1291.259 E(ELEC)=-32748.707 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=51.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.494 E(kin)=44.240 temperature=1.636 | | Etotal =98.234 grad(E)=0.123 E(BOND)=45.971 E(ANGL)=32.410 | | E(DIHE)=10.051 E(IMPR)=14.464 E(VDW )=57.825 E(ELEC)=144.401 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=6.422 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11393.029 E(kin)=9528.981 temperature=352.342 | | Etotal =-20922.010 grad(E)=29.086 E(BOND)=3253.904 E(ANGL)=2578.630 | | E(DIHE)=3969.371 E(IMPR)=558.686 E(VDW )=1254.382 E(ELEC)=-32611.771 | | E(HARM)=0.000 E(CDIH)=17.323 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 100 steps ----------------------- | E(kin)+E(total)=283.079 E(kin)=68.600 temperature=2.537 | | Etotal =259.708 grad(E)=0.233 E(BOND)=60.035 E(ANGL)=66.576 | | E(DIHE)=12.553 E(IMPR)=42.609 E(VDW )=58.246 E(ELEC)=186.540 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=7.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11821.020 E(kin)=9539.982 temperature=352.749 | | Etotal =-21361.002 grad(E)=28.490 E(BOND)=3223.580 E(ANGL)=2441.981 | | E(DIHE)=3943.181 E(IMPR)=518.555 E(VDW )=1328.769 E(ELEC)=-32897.005 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=63.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11765.295 E(kin)=9469.871 temperature=350.157 | | Etotal =-21235.166 grad(E)=28.837 E(BOND)=3215.284 E(ANGL)=2535.023 | | E(DIHE)=3979.434 E(IMPR)=526.392 E(VDW )=1356.202 E(ELEC)=-32923.821 | | E(HARM)=0.000 E(CDIH)=18.161 E(NCS )=0.000 E(NOE )=58.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.078 E(kin)=41.349 temperature=1.529 | | Etotal =53.170 grad(E)=0.125 E(BOND)=47.081 E(ANGL)=45.794 | | E(DIHE)=15.655 E(IMPR)=9.762 E(VDW )=35.142 E(ELEC)=42.466 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=4.372 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11517.117 E(kin)=9509.278 temperature=351.614 | | Etotal =-21026.395 grad(E)=29.003 E(BOND)=3241.031 E(ANGL)=2564.094 | | E(DIHE)=3972.725 E(IMPR)=547.921 E(VDW )=1288.322 E(ELEC)=-32715.788 | | E(HARM)=0.000 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=57.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=290.795 E(kin)=66.960 temperature=2.476 | | Etotal =260.193 grad(E)=0.235 E(BOND)=58.933 E(ANGL)=63.848 | | E(DIHE)=14.465 E(IMPR)=38.391 E(VDW )=70.549 E(ELEC)=213.162 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.975 | | 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 1084230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12006.220 E(kin)=9488.090 temperature=350.830 | | Etotal =-21494.310 grad(E)=28.510 E(BOND)=3201.933 E(ANGL)=2455.586 | | E(DIHE)=3951.881 E(IMPR)=520.286 E(VDW )=1447.967 E(ELEC)=-33150.683 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=62.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11892.562 E(kin)=9487.806 temperature=350.820 | | Etotal =-21380.368 grad(E)=28.746 E(BOND)=3203.063 E(ANGL)=2523.512 | | E(DIHE)=3927.829 E(IMPR)=532.962 E(VDW )=1371.952 E(ELEC)=-33020.305 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=64.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.246 E(kin)=57.309 temperature=2.119 | | Etotal =83.020 grad(E)=0.324 E(BOND)=42.680 E(ANGL)=47.675 | | E(DIHE)=9.285 E(IMPR)=18.522 E(VDW )=42.798 E(ELEC)=64.686 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11610.979 E(kin)=9503.910 temperature=351.415 | | Etotal =-21114.888 grad(E)=28.939 E(BOND)=3231.539 E(ANGL)=2553.949 | | E(DIHE)=3961.501 E(IMPR)=544.182 E(VDW )=1309.229 E(ELEC)=-32791.917 | | E(HARM)=0.000 E(CDIH)=17.333 E(NCS )=0.000 E(NOE )=59.296 | | 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 200 steps ----------------------- | E(kin)+E(total)=300.845 E(kin)=65.347 temperature=2.416 | | Etotal =275.666 grad(E)=0.283 E(BOND)=57.711 E(ANGL)=62.725 | | E(DIHE)=23.589 E(IMPR)=35.116 E(VDW )=74.177 E(ELEC)=229.154 | | E(HARM)=0.000 E(CDIH)=4.076 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00420 -0.03799 0.00211 ang. mom. [amu A/ps] :-124235.37213 236748.60959-201503.38504 kin. ener. [Kcal/mol] : 0.79436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-12440.458 E(kin)=8821.452 temperature=326.181 | | Etotal =-21261.910 grad(E)=28.552 E(BOND)=3154.424 E(ANGL)=2527.382 | | E(DIHE)=3951.881 E(IMPR)=728.400 E(VDW )=1447.967 E(ELEC)=-33150.683 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=62.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13175.326 E(kin)=8873.629 temperature=328.110 | | Etotal =-22048.955 grad(E)=27.821 E(BOND)=3123.988 E(ANGL)=2338.630 | | E(DIHE)=3939.869 E(IMPR)=510.356 E(VDW )=1489.482 E(ELEC)=-33531.061 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=65.010 | | 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)=-12886.457 E(kin)=8881.108 temperature=328.387 | | Etotal =-21767.565 grad(E)=27.993 E(BOND)=3108.643 E(ANGL)=2413.637 | | E(DIHE)=3949.210 E(IMPR)=557.982 E(VDW )=1412.599 E(ELEC)=-33289.089 | | E(HARM)=0.000 E(CDIH)=16.551 E(NCS )=0.000 E(NOE )=62.902 | | 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)=212.106 E(kin)=58.019 temperature=2.145 | | Etotal =183.967 grad(E)=0.218 E(BOND)=49.661 E(ANGL)=35.953 | | E(DIHE)=10.222 E(IMPR)=46.103 E(VDW )=29.765 E(ELEC)=108.295 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=3.988 | | 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 1087868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13351.105 E(kin)=8769.498 temperature=324.260 | | Etotal =-22120.603 grad(E)=27.562 E(BOND)=3127.368 E(ANGL)=2342.166 | | E(DIHE)=3993.209 E(IMPR)=502.382 E(VDW )=1531.579 E(ELEC)=-33701.955 | | E(HARM)=0.000 E(CDIH)=27.826 E(NCS )=0.000 E(NOE )=56.824 | | 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)=-13257.241 E(kin)=8807.442 temperature=325.663 | | Etotal =-22064.683 grad(E)=27.697 E(BOND)=3079.280 E(ANGL)=2336.655 | | E(DIHE)=3972.012 E(IMPR)=502.933 E(VDW )=1541.762 E(ELEC)=-33572.546 | | E(HARM)=0.000 E(CDIH)=20.943 E(NCS )=0.000 E(NOE )=54.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.833 E(kin)=43.829 temperature=1.621 | | Etotal =69.416 grad(E)=0.168 E(BOND)=37.549 E(ANGL)=34.692 | | E(DIHE)=14.997 E(IMPR)=13.808 E(VDW )=37.443 E(ELEC)=95.924 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=4.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13071.849 E(kin)=8844.275 temperature=327.025 | | Etotal =-21916.124 grad(E)=27.845 E(BOND)=3093.962 E(ANGL)=2375.146 | | E(DIHE)=3960.611 E(IMPR)=530.457 E(VDW )=1477.181 E(ELEC)=-33430.818 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=58.590 | | 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 100 steps ----------------------- | E(kin)+E(total)=241.372 E(kin)=63.248 temperature=2.339 | | Etotal =203.472 grad(E)=0.245 E(BOND)=46.407 E(ANGL)=52.246 | | E(DIHE)=17.166 E(IMPR)=43.768 E(VDW )=72.902 E(ELEC)=174.790 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=5.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13414.345 E(kin)=8856.357 temperature=327.471 | | Etotal =-22270.703 grad(E)=27.330 E(BOND)=3046.346 E(ANGL)=2328.351 | | E(DIHE)=3961.522 E(IMPR)=486.550 E(VDW )=1553.710 E(ELEC)=-33732.867 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=69.799 | | 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)=-13347.476 E(kin)=8799.335 temperature=325.363 | | Etotal =-22146.811 grad(E)=27.625 E(BOND)=3056.423 E(ANGL)=2337.536 | | E(DIHE)=3967.341 E(IMPR)=486.778 E(VDW )=1503.619 E(ELEC)=-33571.009 | | E(HARM)=0.000 E(CDIH)=16.497 E(NCS )=0.000 E(NOE )=56.004 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.602 E(kin)=44.456 temperature=1.644 | | Etotal =58.399 grad(E)=0.168 E(BOND)=49.020 E(ANGL)=32.739 | | E(DIHE)=12.556 E(IMPR)=14.324 E(VDW )=32.692 E(ELEC)=79.538 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=6.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13163.725 E(kin)=8829.295 temperature=326.471 | | Etotal =-21993.020 grad(E)=27.772 E(BOND)=3081.449 E(ANGL)=2362.609 | | E(DIHE)=3962.855 E(IMPR)=515.897 E(VDW )=1485.993 E(ELEC)=-33477.548 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=57.728 | | 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 150 steps ----------------------- | E(kin)+E(total)=236.760 E(kin)=61.436 temperature=2.272 | | Etotal =201.403 grad(E)=0.245 E(BOND)=50.497 E(ANGL)=49.913 | | E(DIHE)=16.096 E(IMPR)=42.065 E(VDW )=63.677 E(ELEC)=163.841 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=6.372 | | 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 1089478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13538.419 E(kin)=8811.124 temperature=325.799 | | Etotal =-22349.543 grad(E)=27.415 E(BOND)=3085.871 E(ANGL)=2294.735 | | E(DIHE)=3945.718 E(IMPR)=508.563 E(VDW )=1484.105 E(ELEC)=-33752.692 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=70.849 | | 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)=-13515.092 E(kin)=8803.683 temperature=325.524 | | Etotal =-22318.774 grad(E)=27.525 E(BOND)=3063.018 E(ANGL)=2322.515 | | E(DIHE)=3955.127 E(IMPR)=497.911 E(VDW )=1508.049 E(ELEC)=-33743.502 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=64.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.204 E(kin)=39.781 temperature=1.471 | | Etotal =43.307 grad(E)=0.185 E(BOND)=42.420 E(ANGL)=33.684 | | E(DIHE)=7.599 E(IMPR)=19.541 E(VDW )=20.501 E(ELEC)=42.269 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13251.566 E(kin)=8822.892 temperature=326.234 | | Etotal =-22074.458 grad(E)=27.710 E(BOND)=3076.841 E(ANGL)=2352.586 | | E(DIHE)=3960.923 E(IMPR)=511.401 E(VDW )=1491.507 E(ELEC)=-33544.037 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=59.325 | | 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)=256.037 E(kin)=57.874 temperature=2.140 | | Etotal =225.362 grad(E)=0.255 E(BOND)=49.254 E(ANGL)=49.534 | | E(DIHE)=14.830 E(IMPR)=38.513 E(VDW )=56.897 E(ELEC)=183.962 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.01793 0.01719 -0.01522 ang. mom. [amu A/ps] : 466331.35618-442930.51256 128023.08963 kin. ener. [Kcal/mol] : 0.46024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-14016.232 E(kin)=8112.806 temperature=299.978 | | Etotal =-22129.038 grad(E)=27.548 E(BOND)=3039.305 E(ANGL)=2364.139 | | E(DIHE)=3945.718 E(IMPR)=706.232 E(VDW )=1484.105 E(ELEC)=-33752.692 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=70.849 | | 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 1091362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14812.904 E(kin)=8202.006 temperature=303.276 | | Etotal =-23014.910 grad(E)=26.485 E(BOND)=2923.671 E(ANGL)=2197.554 | | E(DIHE)=3955.456 E(IMPR)=471.782 E(VDW )=1478.488 E(ELEC)=-34131.794 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=73.756 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14494.583 E(kin)=8211.781 temperature=303.638 | | Etotal =-22706.364 grad(E)=26.936 E(BOND)=2960.065 E(ANGL)=2249.188 | | E(DIHE)=3965.538 E(IMPR)=511.767 E(VDW )=1420.534 E(ELEC)=-33894.225 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=65.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=261.535 E(kin)=55.798 temperature=2.063 | | Etotal =230.963 grad(E)=0.233 E(BOND)=45.718 E(ANGL)=60.680 | | E(DIHE)=11.780 E(IMPR)=47.601 E(VDW )=48.286 E(ELEC)=105.324 | | E(HARM)=0.000 E(CDIH)=3.993 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 1093721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14937.869 E(kin)=8159.812 temperature=301.716 | | Etotal =-23097.680 grad(E)=26.474 E(BOND)=2962.746 E(ANGL)=2159.825 | | E(DIHE)=3987.178 E(IMPR)=479.036 E(VDW )=1718.233 E(ELEC)=-34490.990 | | E(HARM)=0.000 E(CDIH)=25.693 E(NCS )=0.000 E(NOE )=60.599 | | 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)=-14872.698 E(kin)=8128.276 temperature=300.550 | | Etotal =-23000.974 grad(E)=26.645 E(BOND)=2923.024 E(ANGL)=2189.553 | | E(DIHE)=3966.092 E(IMPR)=469.330 E(VDW )=1601.127 E(ELEC)=-34236.418 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=68.096 | | 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)=35.046 E(kin)=41.556 temperature=1.537 | | Etotal =53.652 grad(E)=0.118 E(BOND)=38.434 E(ANGL)=35.130 | | E(DIHE)=14.977 E(IMPR)=13.986 E(VDW )=47.158 E(ELEC)=98.842 | | E(HARM)=0.000 E(CDIH)=3.512 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 100 steps ----------------------------- | E(kin)+E(total)=-14683.640 E(kin)=8170.029 temperature=302.094 | | Etotal =-22853.669 grad(E)=26.791 E(BOND)=2941.544 E(ANGL)=2219.371 | | E(DIHE)=3965.815 E(IMPR)=490.548 E(VDW )=1510.830 E(ELEC)=-34065.322 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=66.931 | | E(COUP)=0.000 E(CARB)=0.000 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)=265.626 E(kin)=64.524 temperature=2.386 | | Etotal =223.182 grad(E)=0.235 E(BOND)=46.116 E(ANGL)=57.855 | | E(DIHE)=13.476 E(IMPR)=41.000 E(VDW )=102.133 E(ELEC)=199.263 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15246.887 E(kin)=8164.359 temperature=301.884 | | Etotal =-23411.246 grad(E)=26.316 E(BOND)=2900.046 E(ANGL)=2146.607 | | E(DIHE)=3951.976 E(IMPR)=466.778 E(VDW )=1669.390 E(ELEC)=-34611.352 | | E(HARM)=0.000 E(CDIH)=16.193 E(NCS )=0.000 E(NOE )=49.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15101.706 E(kin)=8151.946 temperature=301.425 | | Etotal =-23253.653 grad(E)=26.488 E(BOND)=2927.291 E(ANGL)=2165.483 | | E(DIHE)=3976.683 E(IMPR)=454.189 E(VDW )=1747.839 E(ELEC)=-34594.061 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=52.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.801 E(kin)=34.064 temperature=1.260 | | Etotal =85.238 grad(E)=0.178 E(BOND)=40.025 E(ANGL)=32.584 | | E(DIHE)=13.141 E(IMPR)=10.712 E(VDW )=29.178 E(ELEC)=56.678 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14822.996 E(kin)=8164.001 temperature=301.871 | | Etotal =-22986.997 grad(E)=26.690 E(BOND)=2936.793 E(ANGL)=2201.408 | | E(DIHE)=3969.438 E(IMPR)=478.428 E(VDW )=1589.833 E(ELEC)=-34241.568 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=62.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.830 E(kin)=56.877 temperature=2.103 | | Etotal =266.798 grad(E)=0.260 E(BOND)=44.687 E(ANGL)=56.839 | | E(DIHE)=14.314 E(IMPR)=38.114 E(VDW )=140.431 E(ELEC)=299.444 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=8.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1101598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15189.981 E(kin)=8065.845 temperature=298.242 | | Etotal =-23255.826 grad(E)=26.553 E(BOND)=2887.795 E(ANGL)=2161.658 | | E(DIHE)=3960.597 E(IMPR)=483.398 E(VDW )=1603.608 E(ELEC)=-34441.186 | | E(HARM)=0.000 E(CDIH)=24.861 E(NCS )=0.000 E(NOE )=63.442 | | 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)=-15206.513 E(kin)=8103.766 temperature=299.644 | | Etotal =-23310.279 grad(E)=26.415 E(BOND)=2901.712 E(ANGL)=2156.539 | | E(DIHE)=3956.889 E(IMPR)=472.238 E(VDW )=1634.202 E(ELEC)=-34506.180 | | E(HARM)=0.000 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=59.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.300 E(kin)=33.801 temperature=1.250 | | Etotal =35.188 grad(E)=0.160 E(BOND)=35.318 E(ANGL)=27.299 | | E(DIHE)=10.429 E(IMPR)=12.386 E(VDW )=22.500 E(ELEC)=46.302 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=5.001 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14918.875 E(kin)=8148.942 temperature=301.314 | | Etotal =-23067.817 grad(E)=26.621 E(BOND)=2928.023 E(ANGL)=2190.191 | | E(DIHE)=3966.301 E(IMPR)=476.881 E(VDW )=1600.925 E(ELEC)=-34307.721 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=61.594 | | 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 200 steps ----------------------- | E(kin)+E(total)=306.207 E(kin)=58.243 temperature=2.154 | | Etotal =270.724 grad(E)=0.267 E(BOND)=45.169 E(ANGL)=54.651 | | E(DIHE)=14.505 E(IMPR)=33.690 E(VDW )=123.638 E(ELEC)=284.455 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=8.150 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00241 0.02345 -0.01645 ang. mom. [amu A/ps] : 68202.54440-193968.16881 -48316.37698 kin. ener. [Kcal/mol] : 0.44788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-15711.437 E(kin)=7373.159 temperature=272.629 | | Etotal =-23084.595 grad(E)=26.814 E(BOND)=2845.546 E(ANGL)=2228.863 | | E(DIHE)=3960.597 E(IMPR)=629.673 E(VDW )=1603.608 E(ELEC)=-34441.186 | | E(HARM)=0.000 E(CDIH)=24.861 E(NCS )=0.000 E(NOE )=63.442 | | 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 1105286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16512.284 E(kin)=7471.175 temperature=276.253 | | Etotal =-23983.458 grad(E)=25.550 E(BOND)=2797.172 E(ANGL)=2019.563 | | E(DIHE)=3956.190 E(IMPR)=465.163 E(VDW )=1611.156 E(ELEC)=-34912.087 | | E(HARM)=0.000 E(CDIH)=16.502 E(NCS )=0.000 E(NOE )=62.884 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16187.788 E(kin)=7535.956 temperature=278.648 | | Etotal =-23723.745 grad(E)=26.023 E(BOND)=2818.872 E(ANGL)=2064.910 | | E(DIHE)=3962.388 E(IMPR)=480.293 E(VDW )=1564.893 E(ELEC)=-34697.387 | | E(HARM)=0.000 E(CDIH)=15.014 E(NCS )=0.000 E(NOE )=67.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=281.619 E(kin)=70.195 temperature=2.596 | | Etotal =255.185 grad(E)=0.334 E(BOND)=49.005 E(ANGL)=57.657 | | E(DIHE)=7.784 E(IMPR)=31.728 E(VDW )=37.734 E(ELEC)=150.009 | | E(HARM)=0.000 E(CDIH)=3.465 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 | ------------------------------------------------------------------------------- NBONDS: found 1106045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16754.737 E(kin)=7511.256 temperature=277.735 | | Etotal =-24265.993 grad(E)=25.218 E(BOND)=2819.642 E(ANGL)=1970.132 | | E(DIHE)=3955.049 E(IMPR)=430.696 E(VDW )=1815.299 E(ELEC)=-35327.650 | | E(HARM)=0.000 E(CDIH)=15.164 E(NCS )=0.000 E(NOE )=55.676 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16607.295 E(kin)=7467.643 temperature=276.122 | | Etotal =-24074.938 grad(E)=25.693 E(BOND)=2792.570 E(ANGL)=2012.109 | | E(DIHE)=3960.504 E(IMPR)=442.392 E(VDW )=1708.332 E(ELEC)=-35061.967 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=55.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.270 E(kin)=39.491 temperature=1.460 | | Etotal =83.474 grad(E)=0.228 E(BOND)=33.842 E(ANGL)=27.069 | | E(DIHE)=6.428 E(IMPR)=18.096 E(VDW )=82.461 E(ELEC)=139.013 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=5.155 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16397.542 E(kin)=7501.800 temperature=277.385 | | Etotal =-23899.342 grad(E)=25.858 E(BOND)=2805.721 E(ANGL)=2038.510 | | E(DIHE)=3961.446 E(IMPR)=461.342 E(VDW )=1636.613 E(ELEC)=-34879.677 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=61.142 | | 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 100 steps ----------------------- | E(kin)+E(total)=292.558 E(kin)=66.408 temperature=2.456 | | Etotal =258.607 grad(E)=0.330 E(BOND)=44.117 E(ANGL)=52.207 | | E(DIHE)=7.200 E(IMPR)=32.034 E(VDW )=96.206 E(ELEC)=232.687 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=8.633 | | 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 1108293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16927.815 E(kin)=7467.769 temperature=276.127 | | Etotal =-24395.584 grad(E)=25.199 E(BOND)=2717.631 E(ANGL)=1965.207 | | E(DIHE)=3976.569 E(IMPR)=431.791 E(VDW )=1781.744 E(ELEC)=-35346.782 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=63.846 | | 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)=-16847.374 E(kin)=7457.512 temperature=275.748 | | Etotal =-24304.885 grad(E)=25.503 E(BOND)=2759.166 E(ANGL)=2003.323 | | E(DIHE)=3961.127 E(IMPR)=437.236 E(VDW )=1836.194 E(ELEC)=-35380.132 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=63.552 | | 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)=70.907 E(kin)=40.767 temperature=1.507 | | Etotal =78.205 grad(E)=0.166 E(BOND)=35.930 E(ANGL)=24.700 | | E(DIHE)=9.431 E(IMPR)=13.820 E(VDW )=24.682 E(ELEC)=67.339 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=9.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16547.486 E(kin)=7487.037 temperature=276.840 | | Etotal =-24034.523 grad(E)=25.740 E(BOND)=2790.203 E(ANGL)=2026.781 | | E(DIHE)=3961.340 E(IMPR)=453.307 E(VDW )=1703.140 E(ELEC)=-35046.495 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=61.945 | | 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 150 steps ----------------------- | E(kin)+E(total)=322.028 E(kin)=62.689 temperature=2.318 | | Etotal =288.395 grad(E)=0.331 E(BOND)=47.005 E(ANGL)=47.912 | | E(DIHE)=8.015 E(IMPR)=29.613 E(VDW )=123.390 E(ELEC)=305.391 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=9.040 | | 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 1110724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16929.286 E(kin)=7487.098 temperature=276.842 | | Etotal =-24416.384 grad(E)=25.279 E(BOND)=2779.426 E(ANGL)=2019.167 | | E(DIHE)=3946.121 E(IMPR)=437.513 E(VDW )=1833.398 E(ELEC)=-35505.045 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=59.915 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16900.247 E(kin)=7438.486 temperature=275.044 | | Etotal =-24338.734 grad(E)=25.451 E(BOND)=2761.012 E(ANGL)=2008.588 | | E(DIHE)=3956.893 E(IMPR)=441.913 E(VDW )=1757.513 E(ELEC)=-35338.633 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=59.066 | | 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)=20.082 E(kin)=31.721 temperature=1.173 | | Etotal =36.878 grad(E)=0.149 E(BOND)=28.920 E(ANGL)=37.613 | | E(DIHE)=9.156 E(IMPR)=16.400 E(VDW )=33.793 E(ELEC)=72.789 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16635.676 E(kin)=7474.899 temperature=276.391 | | Etotal =-24110.575 grad(E)=25.667 E(BOND)=2782.905 E(ANGL)=2022.232 | | E(DIHE)=3960.228 E(IMPR)=450.458 E(VDW )=1716.733 E(ELEC)=-35119.530 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=61.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=318.135 E(kin)=60.340 temperature=2.231 | | Etotal =282.968 grad(E)=0.322 E(BOND)=45.011 E(ANGL)=46.232 | | E(DIHE)=8.535 E(IMPR)=27.373 E(VDW )=110.719 E(ELEC)=295.423 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=8.203 | | 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] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.04197 0.03900 -0.03448 ang. mom. [amu A/ps] :-172634.03106 -97468.49581 318804.40355 kin. ener. [Kcal/mol] : 2.42398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-17497.704 E(kin)=6757.605 temperature=249.868 | | Etotal =-24255.309 grad(E)=25.650 E(BOND)=2738.194 E(ANGL)=2085.235 | | E(DIHE)=3946.121 E(IMPR)=573.753 E(VDW )=1833.398 E(ELEC)=-35505.045 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=59.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18260.914 E(kin)=6781.690 temperature=250.759 | | Etotal =-25042.605 grad(E)=24.700 E(BOND)=2672.275 E(ANGL)=1874.000 | | E(DIHE)=3988.051 E(IMPR)=426.471 E(VDW )=1888.043 E(ELEC)=-35949.310 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=47.355 | | 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)=-17943.897 E(kin)=6854.762 temperature=253.461 | | Etotal =-24798.658 grad(E)=24.894 E(BOND)=2649.542 E(ANGL)=1929.495 | | E(DIHE)=3976.557 E(IMPR)=442.332 E(VDW )=1796.295 E(ELEC)=-35660.399 | | E(HARM)=0.000 E(CDIH)=15.198 E(NCS )=0.000 E(NOE )=52.322 | | 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 50 steps ----------------------- | E(kin)+E(total)=229.694 E(kin)=44.736 temperature=1.654 | | Etotal =202.370 grad(E)=0.235 E(BOND)=40.176 E(ANGL)=51.922 | | E(DIHE)=8.694 E(IMPR)=23.210 E(VDW )=35.153 E(ELEC)=140.846 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18426.559 E(kin)=6746.686 temperature=249.464 | | Etotal =-25173.246 grad(E)=24.461 E(BOND)=2598.771 E(ANGL)=1829.947 | | E(DIHE)=3967.222 E(IMPR)=425.449 E(VDW )=1940.963 E(ELEC)=-36004.737 | | E(HARM)=0.000 E(CDIH)=21.304 E(NCS )=0.000 E(NOE )=47.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18350.343 E(kin)=6779.986 temperature=250.696 | | Etotal =-25130.329 grad(E)=24.552 E(BOND)=2607.748 E(ANGL)=1865.925 | | E(DIHE)=3974.120 E(IMPR)=415.368 E(VDW )=1956.983 E(ELEC)=-36015.443 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=50.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.020 E(kin)=31.433 temperature=1.162 | | Etotal =54.527 grad(E)=0.158 E(BOND)=29.795 E(ANGL)=20.136 | | E(DIHE)=10.226 E(IMPR)=11.757 E(VDW )=40.322 E(ELEC)=33.178 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18147.120 E(kin)=6817.374 temperature=252.078 | | Etotal =-24964.493 grad(E)=24.723 E(BOND)=2628.645 E(ANGL)=1897.710 | | E(DIHE)=3975.338 E(IMPR)=428.850 E(VDW )=1876.639 E(ELEC)=-35837.921 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=51.461 | | 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 100 steps ----------------------- | E(kin)+E(total)=262.451 E(kin)=53.782 temperature=1.989 | | Etotal =222.406 grad(E)=0.263 E(BOND)=41.081 E(ANGL)=50.606 | | E(DIHE)=9.569 E(IMPR)=22.808 E(VDW )=88.803 E(ELEC)=204.898 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=6.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18523.869 E(kin)=6727.153 temperature=248.742 | | Etotal =-25251.022 grad(E)=24.340 E(BOND)=2623.752 E(ANGL)=1820.417 | | E(DIHE)=3954.840 E(IMPR)=437.102 E(VDW )=1846.774 E(ELEC)=-36000.977 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=56.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18444.438 E(kin)=6772.777 temperature=250.429 | | Etotal =-25217.216 grad(E)=24.476 E(BOND)=2610.258 E(ANGL)=1850.350 | | E(DIHE)=3955.147 E(IMPR)=420.464 E(VDW )=1917.085 E(ELEC)=-36039.682 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=55.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.754 E(kin)=34.051 temperature=1.259 | | Etotal =55.868 grad(E)=0.135 E(BOND)=30.834 E(ANGL)=16.506 | | E(DIHE)=8.544 E(IMPR)=15.400 E(VDW )=41.406 E(ELEC)=22.366 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18246.226 E(kin)=6802.508 temperature=251.529 | | Etotal =-25048.734 grad(E)=24.641 E(BOND)=2622.516 E(ANGL)=1881.924 | | E(DIHE)=3968.608 E(IMPR)=426.055 E(VDW )=1890.121 E(ELEC)=-35905.175 | | E(HARM)=0.000 E(CDIH)=14.310 E(NCS )=0.000 E(NOE )=52.907 | | 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 150 steps ----------------------- | E(kin)+E(total)=257.135 E(kin)=52.505 temperature=1.941 | | Etotal =219.567 grad(E)=0.257 E(BOND)=38.950 E(ANGL)=47.922 | | E(DIHE)=13.266 E(IMPR)=21.012 E(VDW )=78.691 E(ELEC)=192.878 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.755 | | 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 1122801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18551.335 E(kin)=6817.620 temperature=252.087 | | Etotal =-25368.955 grad(E)=24.186 E(BOND)=2561.574 E(ANGL)=1831.854 | | E(DIHE)=3956.459 E(IMPR)=435.065 E(VDW )=1952.871 E(ELEC)=-36182.957 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=62.344 | | 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)=-18488.363 E(kin)=6766.564 temperature=250.199 | | Etotal =-25254.926 grad(E)=24.433 E(BOND)=2610.838 E(ANGL)=1858.029 | | E(DIHE)=3955.009 E(IMPR)=425.116 E(VDW )=1937.237 E(ELEC)=-36113.480 | | E(HARM)=0.000 E(CDIH)=10.481 E(NCS )=0.000 E(NOE )=61.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.100 E(kin)=31.773 temperature=1.175 | | Etotal =43.438 grad(E)=0.119 E(BOND)=23.166 E(ANGL)=27.344 | | E(DIHE)=5.489 E(IMPR)=11.519 E(VDW )=34.295 E(ELEC)=56.229 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18306.760 E(kin)=6793.522 temperature=251.196 | | Etotal =-25100.282 grad(E)=24.589 E(BOND)=2619.597 E(ANGL)=1875.950 | | E(DIHE)=3965.208 E(IMPR)=425.820 E(VDW )=1901.900 E(ELEC)=-35957.251 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=55.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.405 E(kin)=50.618 temperature=1.872 | | Etotal =211.189 grad(E)=0.247 E(BOND)=36.022 E(ANGL)=44.904 | | E(DIHE)=13.198 E(IMPR)=19.091 E(VDW )=73.175 E(ELEC)=191.905 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=6.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.02176 -0.01874 -0.02649 ang. mom. [amu A/ps] : -9200.10477 163711.33200 21611.15983 kin. ener. [Kcal/mol] : 0.82756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-19067.147 E(kin)=6146.903 temperature=227.287 | | Etotal =-25214.050 grad(E)=24.767 E(BOND)=2524.618 E(ANGL)=1891.975 | | E(DIHE)=3956.459 E(IMPR)=566.805 E(VDW )=1952.871 E(ELEC)=-36182.957 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=62.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1126099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19832.694 E(kin)=6126.305 temperature=226.525 | | Etotal =-25958.998 grad(E)=23.916 E(BOND)=2484.818 E(ANGL)=1739.767 | | E(DIHE)=3957.983 E(IMPR)=424.365 E(VDW )=1872.557 E(ELEC)=-36504.981 | | E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=54.001 | | 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)=-19517.849 E(kin)=6178.526 temperature=228.456 | | Etotal =-25696.375 grad(E)=24.107 E(BOND)=2500.006 E(ANGL)=1778.453 | | E(DIHE)=3955.830 E(IMPR)=437.178 E(VDW )=1925.320 E(ELEC)=-36366.115 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=60.152 | | 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)=231.794 E(kin)=38.634 temperature=1.429 | | Etotal =204.268 grad(E)=0.244 E(BOND)=29.722 E(ANGL)=40.609 | | E(DIHE)=13.384 E(IMPR)=19.182 E(VDW )=29.513 E(ELEC)=118.767 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=4.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1126814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20064.451 E(kin)=6094.445 temperature=225.347 | | Etotal =-26158.896 grad(E)=23.662 E(BOND)=2456.536 E(ANGL)=1699.502 | | E(DIHE)=3958.574 E(IMPR)=403.779 E(VDW )=2108.656 E(ELEC)=-36857.259 | | E(HARM)=0.000 E(CDIH)=15.913 E(NCS )=0.000 E(NOE )=55.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19975.249 E(kin)=6112.721 temperature=226.023 | | Etotal =-26087.971 grad(E)=23.675 E(BOND)=2456.139 E(ANGL)=1705.295 | | E(DIHE)=3965.218 E(IMPR)=407.438 E(VDW )=2002.135 E(ELEC)=-36696.687 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=57.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.712 E(kin)=26.940 temperature=0.996 | | Etotal =47.066 grad(E)=0.095 E(BOND)=25.659 E(ANGL)=17.162 | | E(DIHE)=7.289 E(IMPR)=11.799 E(VDW )=85.211 E(ELEC)=118.515 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=5.578 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19746.549 E(kin)=6145.624 temperature=227.240 | | Etotal =-25892.173 grad(E)=23.891 E(BOND)=2478.072 E(ANGL)=1741.874 | | E(DIHE)=3960.524 E(IMPR)=422.308 E(VDW )=1963.727 E(ELEC)=-36531.401 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=58.962 | | 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 100 steps ----------------------- | E(kin)+E(total)=283.920 E(kin)=46.816 temperature=1.731 | | Etotal =245.575 grad(E)=0.285 E(BOND)=35.383 E(ANGL)=48.061 | | E(DIHE)=11.754 E(IMPR)=21.787 E(VDW )=74.438 E(ELEC)=203.458 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=5.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20218.873 E(kin)=6105.404 temperature=225.753 | | Etotal =-26324.277 grad(E)=23.327 E(BOND)=2420.822 E(ANGL)=1671.851 | | E(DIHE)=3962.488 E(IMPR)=409.009 E(VDW )=2067.647 E(ELEC)=-36914.601 | | E(HARM)=0.000 E(CDIH)=13.763 E(NCS )=0.000 E(NOE )=44.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20142.480 E(kin)=6103.513 temperature=225.683 | | Etotal =-26245.993 grad(E)=23.508 E(BOND)=2450.018 E(ANGL)=1697.241 | | E(DIHE)=3955.235 E(IMPR)=404.301 E(VDW )=2118.791 E(ELEC)=-36933.907 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=47.804 | | 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)=56.355 E(kin)=28.405 temperature=1.050 | | Etotal =61.850 grad(E)=0.106 E(BOND)=27.318 E(ANGL)=21.420 | | E(DIHE)=3.681 E(IMPR)=10.774 E(VDW )=29.676 E(ELEC)=40.003 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19878.526 E(kin)=6131.587 temperature=226.721 | | Etotal =-26010.113 grad(E)=23.763 E(BOND)=2468.721 E(ANGL)=1726.996 | | E(DIHE)=3958.761 E(IMPR)=416.306 E(VDW )=2015.415 E(ELEC)=-36665.570 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=55.243 | | 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 150 steps ----------------------- | E(kin)+E(total)=299.391 E(kin)=46.089 temperature=1.704 | | Etotal =263.248 grad(E)=0.301 E(BOND)=35.472 E(ANGL)=46.212 | | E(DIHE)=10.141 E(IMPR)=20.669 E(VDW )=96.596 E(ELEC)=253.244 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20319.593 E(kin)=6092.201 temperature=225.264 | | Etotal =-26411.794 grad(E)=23.293 E(BOND)=2439.909 E(ANGL)=1682.354 | | E(DIHE)=3935.997 E(IMPR)=371.524 E(VDW )=2062.159 E(ELEC)=-36973.651 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=59.652 | | 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)=-20263.447 E(kin)=6097.145 temperature=225.447 | | Etotal =-26360.592 grad(E)=23.383 E(BOND)=2429.579 E(ANGL)=1676.417 | | E(DIHE)=3957.623 E(IMPR)=394.272 E(VDW )=2039.072 E(ELEC)=-36924.370 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=54.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.407 E(kin)=22.194 temperature=0.821 | | Etotal =42.046 grad(E)=0.097 E(BOND)=28.898 E(ANGL)=17.603 | | E(DIHE)=10.091 E(IMPR)=11.183 E(VDW )=14.710 E(ELEC)=28.051 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=3.367 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19974.756 E(kin)=6122.976 temperature=226.402 | | Etotal =-26097.733 grad(E)=23.668 E(BOND)=2458.936 E(ANGL)=1714.351 | | E(DIHE)=3958.477 E(IMPR)=410.797 E(VDW )=2021.329 E(ELEC)=-36730.270 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=55.059 | | 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)=308.740 E(kin)=44.031 temperature=1.628 | | Etotal =274.678 grad(E)=0.312 E(BOND)=37.944 E(ANGL)=46.463 | | E(DIHE)=10.141 E(IMPR)=21.040 E(VDW )=84.600 E(ELEC)=246.687 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00956 0.01167 0.00158 ang. mom. [amu A/ps] : 169838.61990 258950.40133 93497.17238 kin. ener. [Kcal/mol] : 0.12472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-20958.724 E(kin)=5406.757 temperature=199.919 | | Etotal =-26365.481 grad(E)=23.411 E(BOND)=2405.200 E(ANGL)=1736.990 | | E(DIHE)=3935.997 E(IMPR)=397.910 E(VDW )=2062.159 E(ELEC)=-36973.651 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=59.652 | | 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 1133702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21590.665 E(kin)=5446.527 temperature=201.390 | | Etotal =-27037.192 grad(E)=22.647 E(BOND)=2290.430 E(ANGL)=1604.031 | | E(DIHE)=3953.114 E(IMPR)=370.892 E(VDW )=2160.132 E(ELEC)=-37483.113 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=53.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21313.446 E(kin)=5488.144 temperature=202.929 | | Etotal =-26801.590 grad(E)=22.705 E(BOND)=2350.864 E(ANGL)=1590.691 | | E(DIHE)=3950.148 E(IMPR)=384.360 E(VDW )=2039.359 E(ELEC)=-37183.650 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=53.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.459 E(kin)=43.386 temperature=1.604 | | Etotal =185.026 grad(E)=0.299 E(BOND)=41.631 E(ANGL)=44.375 | | E(DIHE)=5.846 E(IMPR)=11.843 E(VDW )=71.738 E(ELEC)=196.865 | | E(HARM)=0.000 E(CDIH)=3.336 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 | ------------------------------------------------------------------------------- NBONDS: found 1134765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21682.376 E(kin)=5407.166 temperature=199.935 | | Etotal =-27089.542 grad(E)=22.410 E(BOND)=2332.584 E(ANGL)=1552.314 | | E(DIHE)=3951.327 E(IMPR)=359.547 E(VDW )=2276.357 E(ELEC)=-37631.214 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=53.573 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21666.111 E(kin)=5418.602 temperature=200.357 | | Etotal =-27084.713 grad(E)=22.328 E(BOND)=2342.269 E(ANGL)=1560.136 | | E(DIHE)=3945.053 E(IMPR)=363.093 E(VDW )=2256.521 E(ELEC)=-37620.718 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=56.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.274 E(kin)=33.958 temperature=1.256 | | Etotal =35.047 grad(E)=0.244 E(BOND)=35.141 E(ANGL)=27.438 | | E(DIHE)=4.066 E(IMPR)=10.352 E(VDW )=73.473 E(ELEC)=93.058 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=3.243 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21489.779 E(kin)=5453.373 temperature=201.643 | | Etotal =-26943.152 grad(E)=22.517 E(BOND)=2346.567 E(ANGL)=1575.414 | | E(DIHE)=3947.600 E(IMPR)=373.726 E(VDW )=2147.940 E(ELEC)=-37402.184 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=55.042 | | 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 100 steps ----------------------- | E(kin)+E(total)=224.937 E(kin)=52.219 temperature=1.931 | | Etotal =194.348 grad(E)=0.331 E(BOND)=38.762 E(ANGL)=39.930 | | E(DIHE)=5.643 E(IMPR)=15.388 E(VDW )=130.623 E(ELEC)=267.329 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21870.925 E(kin)=5430.381 temperature=200.793 | | Etotal =-27301.306 grad(E)=22.115 E(BOND)=2327.130 E(ANGL)=1520.728 | | E(DIHE)=3947.819 E(IMPR)=364.509 E(VDW )=2164.202 E(ELEC)=-37694.912 | | E(HARM)=0.000 E(CDIH)=13.813 E(NCS )=0.000 E(NOE )=55.404 | | 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)=-21750.692 E(kin)=5432.097 temperature=200.856 | | Etotal =-27182.790 grad(E)=22.255 E(BOND)=2324.438 E(ANGL)=1556.568 | | E(DIHE)=3946.120 E(IMPR)=369.238 E(VDW )=2209.449 E(ELEC)=-37658.235 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=56.797 | | 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)=60.476 E(kin)=27.456 temperature=1.015 | | Etotal =75.301 grad(E)=0.183 E(BOND)=33.333 E(ANGL)=20.698 | | E(DIHE)=5.089 E(IMPR)=14.419 E(VDW )=23.767 E(ELEC)=44.563 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=2.291 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21576.750 E(kin)=5446.281 temperature=201.381 | | Etotal =-27023.031 grad(E)=22.429 E(BOND)=2339.191 E(ANGL)=1569.132 | | E(DIHE)=3947.107 E(IMPR)=372.230 E(VDW )=2168.443 E(ELEC)=-37487.535 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=55.627 | | 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 150 steps ----------------------- | E(kin)+E(total)=223.782 E(kin)=46.580 temperature=1.722 | | Etotal =199.580 grad(E)=0.316 E(BOND)=38.481 E(ANGL)=35.842 | | E(DIHE)=5.509 E(IMPR)=15.220 E(VDW )=111.373 E(ELEC)=250.748 | | E(HARM)=0.000 E(CDIH)=2.757 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 1140407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21847.783 E(kin)=5456.285 temperature=201.751 | | Etotal =-27304.068 grad(E)=22.007 E(BOND)=2315.961 E(ANGL)=1516.548 | | E(DIHE)=3955.591 E(IMPR)=369.336 E(VDW )=2304.322 E(ELEC)=-37832.396 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=52.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21827.586 E(kin)=5406.169 temperature=199.898 | | Etotal =-27233.755 grad(E)=22.192 E(BOND)=2311.215 E(ANGL)=1547.006 | | E(DIHE)=3955.232 E(IMPR)=364.305 E(VDW )=2209.192 E(ELEC)=-37686.292 | | E(HARM)=0.000 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=52.298 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.270 E(kin)=30.965 temperature=1.145 | | Etotal =39.275 grad(E)=0.175 E(BOND)=36.322 E(ANGL)=25.758 | | E(DIHE)=5.466 E(IMPR)=8.809 E(VDW )=29.751 E(ELEC)=61.442 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21639.459 E(kin)=5436.253 temperature=201.010 | | Etotal =-27075.712 grad(E)=22.370 E(BOND)=2332.197 E(ANGL)=1563.600 | | E(DIHE)=3949.138 E(IMPR)=370.249 E(VDW )=2178.630 E(ELEC)=-37537.224 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=54.795 | | 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)=222.677 E(kin)=46.569 temperature=1.722 | | Etotal =196.433 grad(E)=0.305 E(BOND)=39.839 E(ANGL)=34.945 | | E(DIHE)=6.528 E(IMPR)=14.314 E(VDW )=99.174 E(ELEC)=235.599 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.030 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.01404 0.00570 0.00291 ang. mom. [amu A/ps] :-278252.35156 47292.43187 -21719.81100 kin. ener. [Kcal/mol] : 0.12909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-22527.419 E(kin)=4740.392 temperature=175.280 | | Etotal =-27267.811 grad(E)=22.085 E(BOND)=2286.680 E(ANGL)=1569.289 | | E(DIHE)=3955.591 E(IMPR)=382.133 E(VDW )=2304.322 E(ELEC)=-37832.396 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=52.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1143111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23217.202 E(kin)=4750.778 temperature=175.664 | | Etotal =-27967.980 grad(E)=21.060 E(BOND)=2210.558 E(ANGL)=1389.117 | | E(DIHE)=3938.552 E(IMPR)=351.574 E(VDW )=2269.102 E(ELEC)=-38193.186 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=56.364 | | 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)=-22940.470 E(kin)=4817.115 temperature=178.117 | | Etotal =-27757.584 grad(E)=21.332 E(BOND)=2199.784 E(ANGL)=1442.543 | | E(DIHE)=3950.736 E(IMPR)=343.473 E(VDW )=2241.841 E(ELEC)=-37998.318 | | E(HARM)=0.000 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=49.190 | | 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)=208.264 E(kin)=44.441 temperature=1.643 | | Etotal =179.480 grad(E)=0.245 E(BOND)=35.609 E(ANGL)=42.194 | | E(DIHE)=7.247 E(IMPR)=11.265 E(VDW )=27.816 E(ELEC)=102.645 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1144008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23382.839 E(kin)=4731.652 temperature=174.957 | | Etotal =-28114.491 grad(E)=20.819 E(BOND)=2201.440 E(ANGL)=1338.400 | | E(DIHE)=3939.194 E(IMPR)=337.549 E(VDW )=2451.809 E(ELEC)=-38440.079 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=43.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23328.441 E(kin)=4752.027 temperature=175.710 | | Etotal =-28080.467 grad(E)=20.905 E(BOND)=2172.667 E(ANGL)=1383.541 | | E(DIHE)=3938.956 E(IMPR)=350.818 E(VDW )=2353.573 E(ELEC)=-38343.109 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=50.785 | | 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)=54.976 E(kin)=30.605 temperature=1.132 | | Etotal =51.188 grad(E)=0.113 E(BOND)=37.094 E(ANGL)=18.807 | | E(DIHE)=4.381 E(IMPR)=9.957 E(VDW )=56.111 E(ELEC)=76.740 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23134.455 E(kin)=4784.571 temperature=176.914 | | Etotal =-27919.026 grad(E)=21.119 E(BOND)=2186.226 E(ANGL)=1413.042 | | E(DIHE)=3944.846 E(IMPR)=347.146 E(VDW )=2297.707 E(ELEC)=-38170.714 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=49.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.634 E(kin)=50.149 temperature=1.854 | | Etotal =208.519 grad(E)=0.286 E(BOND)=38.805 E(ANGL)=44.015 | | E(DIHE)=8.399 E(IMPR)=11.247 E(VDW )=71.289 E(ELEC)=194.763 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23441.106 E(kin)=4758.335 temperature=175.943 | | Etotal =-28199.441 grad(E)=20.483 E(BOND)=2126.573 E(ANGL)=1349.273 | | E(DIHE)=3933.196 E(IMPR)=328.525 E(VDW )=2455.010 E(ELEC)=-38455.152 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=52.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23414.034 E(kin)=4740.205 temperature=175.273 | | Etotal =-28154.239 grad(E)=20.772 E(BOND)=2156.877 E(ANGL)=1381.787 | | E(DIHE)=3934.747 E(IMPR)=336.303 E(VDW )=2471.846 E(ELEC)=-38499.302 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=52.288 | | 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)=21.330 E(kin)=22.879 temperature=0.846 | | Etotal =29.464 grad(E)=0.148 E(BOND)=26.315 E(ANGL)=16.781 | | E(DIHE)=5.243 E(IMPR)=7.940 E(VDW )=22.011 E(ELEC)=24.230 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=3.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23227.648 E(kin)=4769.782 temperature=176.367 | | Etotal =-27997.430 grad(E)=21.003 E(BOND)=2176.443 E(ANGL)=1402.623 | | E(DIHE)=3941.480 E(IMPR)=343.531 E(VDW )=2355.753 E(ELEC)=-38280.243 | | E(HARM)=0.000 E(CDIH)=12.228 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.985 E(kin)=47.839 temperature=1.769 | | Etotal =203.888 grad(E)=0.298 E(BOND)=37.764 E(ANGL)=40.031 | | E(DIHE)=8.880 E(IMPR)=11.466 E(VDW )=101.432 E(ELEC)=222.436 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1147818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23445.067 E(kin)=4756.543 temperature=175.877 | | Etotal =-28201.610 grad(E)=20.718 E(BOND)=2128.002 E(ANGL)=1397.062 | | E(DIHE)=3949.333 E(IMPR)=322.065 E(VDW )=2339.779 E(ELEC)=-38400.585 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=53.489 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23434.198 E(kin)=4733.718 temperature=175.033 | | Etotal =-28167.915 grad(E)=20.769 E(BOND)=2157.801 E(ANGL)=1384.404 | | E(DIHE)=3943.340 E(IMPR)=336.940 E(VDW )=2402.871 E(ELEC)=-38460.266 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=53.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.839 E(kin)=26.194 temperature=0.969 | | Etotal =28.958 grad(E)=0.189 E(BOND)=25.634 E(ANGL)=21.559 | | E(DIHE)=6.290 E(IMPR)=7.879 E(VDW )=41.140 E(ELEC)=45.122 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=6.827 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23279.286 E(kin)=4760.766 temperature=176.033 | | Etotal =-28040.052 grad(E)=20.944 E(BOND)=2171.782 E(ANGL)=1398.069 | | E(DIHE)=3941.945 E(IMPR)=341.884 E(VDW )=2367.533 E(ELEC)=-38325.249 | | E(HARM)=0.000 E(CDIH)=12.530 E(NCS )=0.000 E(NOE )=51.455 | | 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 200 steps ----------------------- | E(kin)+E(total)=227.134 E(kin)=46.171 temperature=1.707 | | Etotal =191.930 grad(E)=0.293 E(BOND)=36.042 E(ANGL)=37.152 | | E(DIHE)=8.348 E(IMPR)=11.058 E(VDW )=92.497 E(ELEC)=209.031 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=5.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00898 0.01413 -0.00444 ang. mom. [amu A/ps] : 104679.79737 -60342.33863 -19605.49322 kin. ener. [Kcal/mol] : 0.16272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-24067.942 E(kin)=4090.540 temperature=151.251 | | Etotal =-28158.482 grad(E)=20.838 E(BOND)=2112.508 E(ANGL)=1445.203 | | E(DIHE)=3949.333 E(IMPR)=332.547 E(VDW )=2339.779 E(ELEC)=-38400.585 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=53.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1150815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24828.293 E(kin)=4095.834 temperature=151.447 | | Etotal =-28924.127 grad(E)=19.455 E(BOND)=2015.997 E(ANGL)=1256.835 | | E(DIHE)=3942.759 E(IMPR)=307.923 E(VDW )=2449.519 E(ELEC)=-38949.762 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=42.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24527.274 E(kin)=4149.175 temperature=153.419 | | Etotal =-28676.449 grad(E)=19.799 E(BOND)=2046.446 E(ANGL)=1275.238 | | E(DIHE)=3944.607 E(IMPR)=314.821 E(VDW )=2379.526 E(ELEC)=-38701.915 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=52.156 | | 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 50 steps ----------------------- | E(kin)+E(total)=226.275 E(kin)=43.324 temperature=1.602 | | Etotal =193.825 grad(E)=0.331 E(BOND)=27.283 E(ANGL)=41.305 | | E(DIHE)=3.660 E(IMPR)=11.772 E(VDW )=47.630 E(ELEC)=181.030 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1151864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24985.277 E(kin)=4077.461 temperature=150.768 | | Etotal =-29062.738 grad(E)=19.327 E(BOND)=2036.509 E(ANGL)=1218.031 | | E(DIHE)=3940.276 E(IMPR)=295.748 E(VDW )=2593.702 E(ELEC)=-39202.542 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=45.198 | | 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)=-24915.602 E(kin)=4075.545 temperature=150.697 | | Etotal =-28991.147 grad(E)=19.356 E(BOND)=2018.447 E(ANGL)=1226.228 | | E(DIHE)=3940.027 E(IMPR)=307.818 E(VDW )=2536.753 E(ELEC)=-39076.739 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=45.898 | | 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)=37.491 E(kin)=21.755 temperature=0.804 | | Etotal =40.360 grad(E)=0.130 E(BOND)=22.068 E(ANGL)=15.007 | | E(DIHE)=4.336 E(IMPR)=8.595 E(VDW )=41.730 E(ELEC)=77.092 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24721.438 E(kin)=4112.360 temperature=152.058 | | Etotal =-28833.798 grad(E)=19.578 E(BOND)=2032.446 E(ANGL)=1250.733 | | E(DIHE)=3942.317 E(IMPR)=311.319 E(VDW )=2458.139 E(ELEC)=-38889.327 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=49.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.988 E(kin)=50.304 temperature=1.860 | | Etotal =210.612 grad(E)=0.335 E(BOND)=28.490 E(ANGL)=39.575 | | E(DIHE)=4.620 E(IMPR)=10.885 E(VDW )=90.472 E(ELEC)=233.412 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=5.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25040.018 E(kin)=4040.919 temperature=149.416 | | Etotal =-29080.937 grad(E)=19.135 E(BOND)=1996.315 E(ANGL)=1238.300 | | E(DIHE)=3931.691 E(IMPR)=282.433 E(VDW )=2587.233 E(ELEC)=-39168.098 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=39.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25040.328 E(kin)=4062.177 temperature=150.202 | | Etotal =-29102.505 grad(E)=19.209 E(BOND)=2005.629 E(ANGL)=1215.744 | | E(DIHE)=3932.703 E(IMPR)=300.327 E(VDW )=2583.015 E(ELEC)=-39200.207 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=48.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.810 E(kin)=17.989 temperature=0.665 | | Etotal =16.939 grad(E)=0.116 E(BOND)=15.369 E(ANGL)=12.882 | | E(DIHE)=3.727 E(IMPR)=10.775 E(VDW )=7.467 E(ELEC)=11.132 | | E(HARM)=0.000 E(CDIH)=1.893 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24827.734 E(kin)=4095.632 temperature=151.439 | | Etotal =-28923.367 grad(E)=19.455 E(BOND)=2023.507 E(ANGL)=1239.070 | | E(DIHE)=3939.112 E(IMPR)=307.655 E(VDW )=2499.764 E(ELEC)=-38992.954 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=48.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.680 E(kin)=48.523 temperature=1.794 | | Etotal =213.805 grad(E)=0.331 E(BOND)=27.922 E(ANGL)=37.034 | | E(DIHE)=6.277 E(IMPR)=12.023 E(VDW )=94.555 E(ELEC)=240.497 | | E(HARM)=0.000 E(CDIH)=1.935 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 1155727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25068.033 E(kin)=4073.943 temperature=150.638 | | Etotal =-29141.976 grad(E)=19.202 E(BOND)=2022.277 E(ANGL)=1198.611 | | E(DIHE)=3951.345 E(IMPR)=294.170 E(VDW )=2615.926 E(ELEC)=-39282.560 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=45.854 | | 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)=-25022.240 E(kin)=4061.239 temperature=150.168 | | Etotal =-29083.479 grad(E)=19.230 E(BOND)=2003.137 E(ANGL)=1217.781 | | E(DIHE)=3944.535 E(IMPR)=301.282 E(VDW )=2604.137 E(ELEC)=-39211.480 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=45.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.744 E(kin)=21.754 temperature=0.804 | | Etotal =34.774 grad(E)=0.098 E(BOND)=20.977 E(ANGL)=17.097 | | E(DIHE)=5.696 E(IMPR)=6.606 E(VDW )=22.161 E(ELEC)=58.360 | | E(HARM)=0.000 E(CDIH)=1.782 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24876.361 E(kin)=4087.034 temperature=151.122 | | Etotal =-28963.395 grad(E)=19.398 E(BOND)=2018.414 E(ANGL)=1233.748 | | E(DIHE)=3940.468 E(IMPR)=306.062 E(VDW )=2525.858 E(ELEC)=-39047.585 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=48.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.200 E(kin)=45.891 temperature=1.697 | | Etotal =198.478 grad(E)=0.307 E(BOND)=27.795 E(ANGL)=34.448 | | E(DIHE)=6.571 E(IMPR)=11.267 E(VDW )=94.185 E(ELEC)=230.618 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=4.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00117 0.02069 0.01926 ang. mom. [amu A/ps] : 44583.37092 95108.89460-272972.06284 kin. ener. [Kcal/mol] : 0.43399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-25738.185 E(kin)=3353.029 temperature=123.981 | | Etotal =-29091.215 grad(E)=19.364 E(BOND)=2022.277 E(ANGL)=1242.444 | | E(DIHE)=3951.345 E(IMPR)=301.099 E(VDW )=2615.926 E(ELEC)=-39282.560 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=45.854 | | 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 1157772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26409.073 E(kin)=3426.889 temperature=126.712 | | Etotal =-29835.962 grad(E)=17.784 E(BOND)=1868.352 E(ANGL)=1084.286 | | E(DIHE)=3944.638 E(IMPR)=269.964 E(VDW )=2638.716 E(ELEC)=-39702.634 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=47.973 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26135.564 E(kin)=3463.164 temperature=128.053 | | Etotal =-29598.729 grad(E)=18.274 E(BOND)=1906.212 E(ANGL)=1120.775 | | E(DIHE)=3949.386 E(IMPR)=283.687 E(VDW )=2606.688 E(ELEC)=-39521.022 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=45.544 | | 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 50 steps ----------------------- | E(kin)+E(total)=208.569 E(kin)=39.424 temperature=1.458 | | Etotal =182.941 grad(E)=0.308 E(BOND)=31.719 E(ANGL)=39.757 | | E(DIHE)=4.089 E(IMPR)=8.246 E(VDW )=22.172 E(ELEC)=136.037 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26583.114 E(kin)=3392.403 temperature=125.437 | | Etotal =-29975.517 grad(E)=17.630 E(BOND)=1887.756 E(ANGL)=1070.959 | | E(DIHE)=3933.380 E(IMPR)=269.658 E(VDW )=2781.941 E(ELEC)=-39976.927 | | E(HARM)=0.000 E(CDIH)=14.361 E(NCS )=0.000 E(NOE )=43.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26499.952 E(kin)=3400.948 temperature=125.753 | | Etotal =-29900.899 grad(E)=17.817 E(BOND)=1876.066 E(ANGL)=1077.938 | | E(DIHE)=3936.442 E(IMPR)=278.795 E(VDW )=2751.448 E(ELEC)=-39880.828 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=48.599 | | 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)=47.207 E(kin)=19.623 temperature=0.726 | | Etotal =49.496 grad(E)=0.140 E(BOND)=18.839 E(ANGL)=13.984 | | E(DIHE)=4.371 E(IMPR)=4.749 E(VDW )=43.838 E(ELEC)=86.532 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=4.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26317.758 E(kin)=3432.056 temperature=126.903 | | Etotal =-29749.814 grad(E)=18.045 E(BOND)=1891.139 E(ANGL)=1099.356 | | E(DIHE)=3942.914 E(IMPR)=281.241 E(VDW )=2679.068 E(ELEC)=-39700.925 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=47.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=236.768 E(kin)=44.016 temperature=1.628 | | Etotal =201.954 grad(E)=0.331 E(BOND)=30.128 E(ANGL)=36.699 | | E(DIHE)=7.733 E(IMPR)=7.159 E(VDW )=80.284 E(ELEC)=212.983 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26581.288 E(kin)=3365.029 temperature=124.425 | | Etotal =-29946.317 grad(E)=17.695 E(BOND)=1860.986 E(ANGL)=1102.605 | | E(DIHE)=3936.709 E(IMPR)=264.852 E(VDW )=2725.478 E(ELEC)=-39889.949 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=41.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26577.109 E(kin)=3379.817 temperature=124.972 | | Etotal =-29956.926 grad(E)=17.712 E(BOND)=1865.253 E(ANGL)=1073.788 | | E(DIHE)=3934.080 E(IMPR)=275.571 E(VDW )=2719.556 E(ELEC)=-39885.323 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=48.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.375 E(kin)=20.092 temperature=0.743 | | Etotal =23.853 grad(E)=0.129 E(BOND)=22.029 E(ANGL)=16.038 | | E(DIHE)=3.976 E(IMPR)=11.173 E(VDW )=22.372 E(ELEC)=31.844 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26404.208 E(kin)=3414.643 temperature=126.259 | | Etotal =-29818.851 grad(E)=17.934 E(BOND)=1882.510 E(ANGL)=1090.834 | | E(DIHE)=3939.969 E(IMPR)=279.351 E(VDW )=2692.564 E(ELEC)=-39762.391 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=47.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.908 E(kin)=45.084 temperature=1.667 | | Etotal =192.125 grad(E)=0.322 E(BOND)=30.262 E(ANGL)=33.599 | | E(DIHE)=7.904 E(IMPR)=9.106 E(VDW )=69.485 E(ELEC)=195.283 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=4.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26560.032 E(kin)=3410.494 temperature=126.106 | | Etotal =-29970.526 grad(E)=17.598 E(BOND)=1857.100 E(ANGL)=1082.826 | | E(DIHE)=3947.216 E(IMPR)=266.523 E(VDW )=2765.196 E(ELEC)=-39944.992 | | E(HARM)=0.000 E(CDIH)=10.712 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26565.671 E(kin)=3379.016 temperature=124.942 | | Etotal =-29944.687 grad(E)=17.707 E(BOND)=1873.276 E(ANGL)=1069.222 | | E(DIHE)=3946.239 E(IMPR)=272.774 E(VDW )=2753.687 E(ELEC)=-39915.434 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=44.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.731 E(kin)=18.125 temperature=0.670 | | Etotal =19.107 grad(E)=0.144 E(BOND)=20.161 E(ANGL)=14.911 | | E(DIHE)=4.747 E(IMPR)=6.309 E(VDW )=11.892 E(ELEC)=22.811 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=2.320 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-26444.574 E(kin)=3405.736 temperature=125.930 | | Etotal =-29850.310 grad(E)=17.877 E(BOND)=1880.202 E(ANGL)=1085.431 | | E(DIHE)=3941.537 E(IMPR)=277.707 E(VDW )=2707.845 E(ELEC)=-39800.652 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=46.840 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.253 E(kin)=42.948 temperature=1.588 | | Etotal =175.341 grad(E)=0.304 E(BOND)=28.363 E(ANGL)=31.462 | | E(DIHE)=7.737 E(IMPR)=8.958 E(VDW )=66.007 E(ELEC)=181.998 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00263 -0.01720 -0.02666 ang. mom. [amu A/ps] :-102295.87949 26137.96971 -40917.23406 kin. ener. [Kcal/mol] : 0.54936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-27191.562 E(kin)=2743.418 temperature=101.440 | | Etotal =-29934.980 grad(E)=17.714 E(BOND)=1857.100 E(ANGL)=1118.372 | | E(DIHE)=3947.216 E(IMPR)=266.523 E(VDW )=2765.196 E(ELEC)=-39944.992 | | E(HARM)=0.000 E(CDIH)=10.712 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 | ------------------------------------------------------------------------------- NBONDS: found 1162266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27930.793 E(kin)=2758.382 temperature=101.994 | | Etotal =-30689.175 grad(E)=15.901 E(BOND)=1705.162 E(ANGL)=950.252 | | E(DIHE)=3945.582 E(IMPR)=233.465 E(VDW )=2806.052 E(ELEC)=-40388.738 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=46.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27647.990 E(kin)=2794.421 temperature=103.326 | | Etotal =-30442.411 grad(E)=16.375 E(BOND)=1747.889 E(ANGL)=971.369 | | E(DIHE)=3947.182 E(IMPR)=252.026 E(VDW )=2743.583 E(ELEC)=-40161.678 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=46.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.864 E(kin)=44.673 temperature=1.652 | | Etotal =180.718 grad(E)=0.373 E(BOND)=26.727 E(ANGL)=34.656 | | E(DIHE)=3.972 E(IMPR)=9.842 E(VDW )=29.606 E(ELEC)=141.696 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=1.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28082.389 E(kin)=2737.758 temperature=101.231 | | Etotal =-30820.147 grad(E)=15.656 E(BOND)=1708.421 E(ANGL)=927.593 | | E(DIHE)=3937.133 E(IMPR)=245.689 E(VDW )=2922.603 E(ELEC)=-40611.126 | | E(HARM)=0.000 E(CDIH)=9.650 E(NCS )=0.000 E(NOE )=39.890 | | 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)=-28027.765 E(kin)=2722.178 temperature=100.655 | | Etotal =-30749.943 grad(E)=15.852 E(BOND)=1717.642 E(ANGL)=936.048 | | E(DIHE)=3940.043 E(IMPR)=241.532 E(VDW )=2891.842 E(ELEC)=-40531.509 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=44.345 | | 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)=37.184 E(kin)=15.610 temperature=0.577 | | Etotal =32.043 grad(E)=0.108 E(BOND)=18.178 E(ANGL)=12.673 | | E(DIHE)=4.075 E(IMPR)=6.850 E(VDW )=33.175 E(ELEC)=58.814 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=3.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27837.877 E(kin)=2758.299 temperature=101.990 | | Etotal =-30596.177 grad(E)=16.114 E(BOND)=1732.766 E(ANGL)=953.709 | | E(DIHE)=3943.613 E(IMPR)=246.779 E(VDW )=2817.713 E(ELEC)=-40346.593 | | E(HARM)=0.000 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=45.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.045 E(kin)=49.239 temperature=1.821 | | Etotal =201.214 grad(E)=0.379 E(BOND)=27.406 E(ANGL)=31.507 | | E(DIHE)=5.379 E(IMPR)=9.971 E(VDW )=80.521 E(ELEC)=214.388 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.618 | | 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 1164036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28106.910 E(kin)=2695.311 temperature=99.661 | | Etotal =-30802.222 grad(E)=15.812 E(BOND)=1682.320 E(ANGL)=938.785 | | E(DIHE)=3929.412 E(IMPR)=245.296 E(VDW )=2802.325 E(ELEC)=-40456.464 | | E(HARM)=0.000 E(CDIH)=10.069 E(NCS )=0.000 E(NOE )=46.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28131.862 E(kin)=2706.678 temperature=100.082 | | Etotal =-30838.540 grad(E)=15.699 E(BOND)=1706.159 E(ANGL)=932.360 | | E(DIHE)=3923.379 E(IMPR)=239.811 E(VDW )=2858.152 E(ELEC)=-40552.189 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=43.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.340 E(kin)=18.712 temperature=0.692 | | Etotal =20.960 grad(E)=0.093 E(BOND)=13.156 E(ANGL)=11.985 | | E(DIHE)=5.647 E(IMPR)=4.527 E(VDW )=43.802 E(ELEC)=57.857 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=1.841 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27935.872 E(kin)=2741.092 temperature=101.354 | | Etotal =-30676.964 grad(E)=15.976 E(BOND)=1723.897 E(ANGL)=946.593 | | E(DIHE)=3936.868 E(IMPR)=244.456 E(VDW )=2831.192 E(ELEC)=-40415.125 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=44.941 | | 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 150 steps ----------------------- | E(kin)+E(total)=243.617 E(kin)=48.220 temperature=1.783 | | Etotal =200.477 grad(E)=0.370 E(BOND)=26.754 E(ANGL)=28.477 | | E(DIHE)=10.995 E(IMPR)=9.160 E(VDW )=72.975 E(ELEC)=202.856 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28096.080 E(kin)=2694.352 temperature=99.626 | | Etotal =-30790.432 grad(E)=15.739 E(BOND)=1715.887 E(ANGL)=950.706 | | E(DIHE)=3926.687 E(IMPR)=230.176 E(VDW )=2859.497 E(ELEC)=-40522.428 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=41.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28101.413 E(kin)=2703.073 temperature=99.948 | | Etotal =-30804.486 grad(E)=15.730 E(BOND)=1703.054 E(ANGL)=924.901 | | E(DIHE)=3932.597 E(IMPR)=237.459 E(VDW )=2810.938 E(ELEC)=-40465.422 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=42.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.540 E(kin)=14.846 temperature=0.549 | | Etotal =15.771 grad(E)=0.106 E(BOND)=13.358 E(ANGL)=12.978 | | E(DIHE)=5.676 E(IMPR)=7.360 E(VDW )=28.773 E(ELEC)=30.756 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27977.257 E(kin)=2731.587 temperature=101.003 | | Etotal =-30708.845 grad(E)=15.914 E(BOND)=1718.686 E(ANGL)=941.170 | | E(DIHE)=3935.800 E(IMPR)=242.707 E(VDW )=2826.129 E(ELEC)=-40427.699 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=44.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=222.855 E(kin)=45.497 temperature=1.682 | | Etotal =182.358 grad(E)=0.342 E(BOND)=25.746 E(ANGL)=27.176 | | E(DIHE)=10.107 E(IMPR)=9.255 E(VDW )=65.406 E(ELEC)=177.690 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.00713 -0.00056 0.02511 ang. mom. [amu A/ps] : 177886.48893 -89681.13117 151030.74338 kin. ener. [Kcal/mol] : 0.36966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-28761.647 E(kin)=2028.785 temperature=75.016 | | Etotal =-30790.432 grad(E)=15.739 E(BOND)=1715.887 E(ANGL)=950.706 | | E(DIHE)=3926.687 E(IMPR)=230.176 E(VDW )=2859.497 E(ELEC)=-40522.428 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=41.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1167283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29437.904 E(kin)=2060.445 temperature=76.187 | | Etotal =-31498.348 grad(E)=13.937 E(BOND)=1545.597 E(ANGL)=809.894 | | E(DIHE)=3909.051 E(IMPR)=218.901 E(VDW )=2868.363 E(ELEC)=-40902.657 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=43.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29187.555 E(kin)=2111.135 temperature=78.061 | | Etotal =-31298.690 grad(E)=14.276 E(BOND)=1573.496 E(ANGL)=833.489 | | E(DIHE)=3918.548 E(IMPR)=216.779 E(VDW )=2784.966 E(ELEC)=-40676.179 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=41.002 | | 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)=206.651 E(kin)=46.292 temperature=1.712 | | Etotal =171.375 grad(E)=0.397 E(BOND)=27.498 E(ANGL)=32.420 | | E(DIHE)=4.612 E(IMPR)=4.223 E(VDW )=41.283 E(ELEC)=113.501 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1167945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29591.187 E(kin)=2026.493 temperature=74.931 | | Etotal =-31617.680 grad(E)=13.528 E(BOND)=1571.904 E(ANGL)=786.186 | | E(DIHE)=3923.563 E(IMPR)=203.210 E(VDW )=3084.824 E(ELEC)=-41240.118 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=43.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29530.879 E(kin)=2045.738 temperature=75.643 | | Etotal =-31576.617 grad(E)=13.733 E(BOND)=1554.518 E(ANGL)=796.502 | | E(DIHE)=3913.149 E(IMPR)=211.072 E(VDW )=3010.479 E(ELEC)=-41115.416 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=43.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.271 E(kin)=18.621 temperature=0.689 | | Etotal =40.690 grad(E)=0.177 E(BOND)=19.129 E(ANGL)=11.503 | | E(DIHE)=4.346 E(IMPR)=5.030 E(VDW )=68.635 E(ELEC)=102.607 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=2.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29359.217 E(kin)=2078.437 temperature=76.852 | | Etotal =-31437.653 grad(E)=14.004 E(BOND)=1564.007 E(ANGL)=814.995 | | E(DIHE)=3915.849 E(IMPR)=213.926 E(VDW )=2897.723 E(ELEC)=-40895.798 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=42.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.500 E(kin)=48.104 temperature=1.779 | | Etotal =186.610 grad(E)=0.410 E(BOND)=25.516 E(ANGL)=30.557 | | E(DIHE)=5.231 E(IMPR)=5.450 E(VDW )=126.180 E(ELEC)=244.822 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29610.779 E(kin)=2042.919 temperature=75.539 | | Etotal =-31653.698 grad(E)=13.507 E(BOND)=1549.374 E(ANGL)=786.197 | | E(DIHE)=3933.759 E(IMPR)=203.730 E(VDW )=2996.371 E(ELEC)=-41172.651 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=40.081 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-29593.801 E(kin)=2031.183 temperature=75.105 | | Etotal =-31624.984 grad(E)=13.629 E(BOND)=1547.577 E(ANGL)=786.554 | | E(DIHE)=3927.697 E(IMPR)=206.773 E(VDW )=3034.127 E(ELEC)=-41181.429 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=43.514 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.286 E(kin)=11.871 temperature=0.439 | | Etotal =14.316 grad(E)=0.112 E(BOND)=16.049 E(ANGL)=11.344 | | E(DIHE)=4.269 E(IMPR)=5.214 E(VDW )=32.658 E(ELEC)=33.113 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.199 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-29437.412 E(kin)=2062.685 temperature=76.270 | | Etotal =-31500.097 grad(E)=13.879 E(BOND)=1558.530 E(ANGL)=805.515 | | E(DIHE)=3919.798 E(IMPR)=211.541 E(VDW )=2943.191 E(ELEC)=-40991.008 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=42.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.209 E(kin)=45.671 temperature=1.689 | | Etotal =176.302 grad(E)=0.384 E(BOND)=24.081 E(ANGL)=29.071 | | E(DIHE)=7.451 E(IMPR)=6.343 E(VDW )=122.901 E(ELEC)=241.773 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=2.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29575.665 E(kin)=2035.495 temperature=75.264 | | Etotal =-31611.160 grad(E)=13.694 E(BOND)=1563.043 E(ANGL)=797.987 | | E(DIHE)=3928.793 E(IMPR)=205.078 E(VDW )=2978.488 E(ELEC)=-41140.602 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=46.451 | | 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)=-29600.442 E(kin)=2024.252 temperature=74.848 | | Etotal =-31624.694 grad(E)=13.617 E(BOND)=1549.048 E(ANGL)=782.434 | | E(DIHE)=3926.155 E(IMPR)=208.041 E(VDW )=2961.375 E(ELEC)=-41104.946 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=43.966 | | 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)=10.954 E(kin)=8.952 temperature=0.331 | | Etotal =15.203 grad(E)=0.082 E(BOND)=14.412 E(ANGL)=7.533 | | E(DIHE)=3.398 E(IMPR)=5.221 E(VDW )=21.551 E(ELEC)=29.061 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=1.875 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-29478.169 E(kin)=2053.077 temperature=75.914 | | Etotal =-31531.246 grad(E)=13.814 E(BOND)=1556.160 E(ANGL)=799.745 | | E(DIHE)=3921.387 E(IMPR)=210.666 E(VDW )=2947.737 E(ELEC)=-41019.492 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=42.916 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.183 E(kin)=43.144 temperature=1.595 | | Etotal =162.112 grad(E)=0.354 E(BOND)=22.443 E(ANGL)=27.348 | | E(DIHE)=7.218 E(IMPR)=6.268 E(VDW )=107.269 E(ELEC)=215.606 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : -0.01095 0.00828 -0.00311 ang. mom. [amu A/ps] : 42574.76016 -57125.14919 -88107.75686 kin. ener. [Kcal/mol] : 0.10743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-30243.872 E(kin)=1367.289 temperature=50.557 | | Etotal =-31611.160 grad(E)=13.694 E(BOND)=1563.043 E(ANGL)=797.987 | | E(DIHE)=3928.793 E(IMPR)=205.078 E(VDW )=2978.488 E(ELEC)=-41140.602 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=46.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30958.264 E(kin)=1381.882 temperature=51.096 | | Etotal =-32340.145 grad(E)=11.329 E(BOND)=1407.411 E(ANGL)=648.994 | | E(DIHE)=3919.704 E(IMPR)=184.834 E(VDW )=3000.262 E(ELEC)=-41551.065 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=41.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30697.712 E(kin)=1439.299 temperature=53.219 | | Etotal =-32137.011 grad(E)=11.768 E(BOND)=1423.225 E(ANGL)=673.981 | | E(DIHE)=3919.729 E(IMPR)=192.502 E(VDW )=2946.625 E(ELEC)=-41344.107 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=41.783 | | 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)=216.739 E(kin)=48.665 temperature=1.799 | | Etotal =178.330 grad(E)=0.545 E(BOND)=34.127 E(ANGL)=32.683 | | E(DIHE)=3.601 E(IMPR)=7.105 E(VDW )=30.808 E(ELEC)=127.306 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=1.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31059.347 E(kin)=1355.631 temperature=50.126 | | Etotal =-32414.978 grad(E)=11.025 E(BOND)=1420.006 E(ANGL)=627.371 | | E(DIHE)=3914.465 E(IMPR)=173.352 E(VDW )=3059.420 E(ELEC)=-41657.447 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=39.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31023.518 E(kin)=1363.585 temperature=50.420 | | Etotal =-32387.103 grad(E)=11.131 E(BOND)=1396.638 E(ANGL)=641.799 | | E(DIHE)=3912.182 E(IMPR)=180.057 E(VDW )=3050.370 E(ELEC)=-41619.028 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=41.174 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.306 E(kin)=13.685 temperature=0.506 | | Etotal =24.526 grad(E)=0.172 E(BOND)=20.888 E(ANGL)=10.531 | | E(DIHE)=3.978 E(IMPR)=5.886 E(VDW )=16.752 E(ELEC)=33.809 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30860.615 E(kin)=1401.442 temperature=51.820 | | Etotal =-32262.057 grad(E)=11.449 E(BOND)=1409.932 E(ANGL)=657.890 | | E(DIHE)=3915.956 E(IMPR)=186.279 E(VDW )=2998.497 E(ELEC)=-41481.568 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=41.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.436 E(kin)=52.067 temperature=1.925 | | Etotal =178.432 grad(E)=0.515 E(BOND)=31.260 E(ANGL)=29.128 | | E(DIHE)=5.351 E(IMPR)=9.016 E(VDW )=57.495 E(ELEC)=166.043 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.598 | | 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 1172911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31066.014 E(kin)=1359.703 temperature=50.276 | | Etotal =-32425.717 grad(E)=10.974 E(BOND)=1397.134 E(ANGL)=637.282 | | E(DIHE)=3907.706 E(IMPR)=181.780 E(VDW )=3076.684 E(ELEC)=-41676.082 | | E(HARM)=0.000 E(CDIH)=8.223 E(NCS )=0.000 E(NOE )=41.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31064.162 E(kin)=1353.112 temperature=50.032 | | Etotal =-32417.274 grad(E)=11.047 E(BOND)=1394.274 E(ANGL)=641.043 | | E(DIHE)=3906.890 E(IMPR)=176.486 E(VDW )=3088.297 E(ELEC)=-41673.286 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=40.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.043 E(kin)=8.520 temperature=0.315 | | Etotal =8.428 grad(E)=0.079 E(BOND)=16.880 E(ANGL)=9.202 | | E(DIHE)=2.890 E(IMPR)=3.697 E(VDW )=10.780 E(ELEC)=18.324 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30928.464 E(kin)=1385.332 temperature=51.224 | | Etotal =-32313.796 grad(E)=11.315 E(BOND)=1404.712 E(ANGL)=652.274 | | E(DIHE)=3912.934 E(IMPR)=183.015 E(VDW )=3028.431 E(ELEC)=-41545.474 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=41.130 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.860 E(kin)=48.483 temperature=1.793 | | Etotal =163.104 grad(E)=0.463 E(BOND)=28.300 E(ANGL)=25.631 | | E(DIHE)=6.336 E(IMPR)=8.947 E(VDW )=63.518 E(ELEC)=163.279 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=1.751 | | 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 1173548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31030.570 E(kin)=1338.458 temperature=49.491 | | Etotal =-32369.028 grad(E)=11.161 E(BOND)=1418.758 E(ANGL)=664.139 | | E(DIHE)=3903.616 E(IMPR)=183.681 E(VDW )=3065.422 E(ELEC)=-41652.741 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=40.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31052.103 E(kin)=1347.526 temperature=49.826 | | Etotal =-32399.629 grad(E)=11.075 E(BOND)=1390.166 E(ANGL)=648.642 | | E(DIHE)=3900.666 E(IMPR)=177.247 E(VDW )=3046.236 E(ELEC)=-41610.079 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=38.275 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.078 E(kin)=6.919 temperature=0.256 | | Etotal =14.223 grad(E)=0.058 E(BOND)=16.202 E(ANGL)=11.063 | | E(DIHE)=5.094 E(IMPR)=3.926 E(VDW )=21.426 E(ELEC)=27.227 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30959.374 E(kin)=1375.880 temperature=50.874 | | Etotal =-32335.254 grad(E)=11.255 E(BOND)=1401.076 E(ANGL)=651.366 | | E(DIHE)=3909.867 E(IMPR)=181.573 E(VDW )=3032.882 E(ELEC)=-41561.625 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=40.417 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.057 E(kin)=45.198 temperature=1.671 | | Etotal =146.233 grad(E)=0.415 E(BOND)=26.570 E(ANGL)=22.930 | | E(DIHE)=8.050 E(IMPR)=8.375 E(VDW )=56.569 E(ELEC)=144.786 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.236 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/ps] : 0.00652 -0.00007 -0.00036 ang. mom. [amu A/ps] :-151766.50235 74096.93409-144992.02445 kin. ener. [Kcal/mol] : 0.02313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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)=-31682.970 E(kin)=686.057 temperature=25.368 | | Etotal =-32369.028 grad(E)=11.161 E(BOND)=1418.758 E(ANGL)=664.139 | | E(DIHE)=3903.616 E(IMPR)=183.681 E(VDW )=3065.422 E(ELEC)=-41652.741 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=40.050 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32412.822 E(kin)=700.700 temperature=25.909 | | Etotal =-33113.522 grad(E)=7.934 E(BOND)=1253.161 E(ANGL)=517.026 | | E(DIHE)=3900.510 E(IMPR)=146.581 E(VDW )=3096.428 E(ELEC)=-42077.473 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=42.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32149.247 E(kin)=765.041 temperature=28.288 | | Etotal =-32914.288 grad(E)=8.529 E(BOND)=1260.105 E(ANGL)=533.808 | | E(DIHE)=3899.335 E(IMPR)=152.693 E(VDW )=3029.327 E(ELEC)=-41835.130 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=37.688 | | 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)=221.957 E(kin)=50.237 temperature=1.858 | | Etotal =181.314 grad(E)=0.706 E(BOND)=31.172 E(ANGL)=32.171 | | E(DIHE)=2.208 E(IMPR)=6.245 E(VDW )=30.563 E(ELEC)=136.806 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32497.352 E(kin)=677.383 temperature=25.047 | | Etotal =-33174.735 grad(E)=7.472 E(BOND)=1260.189 E(ANGL)=490.660 | | E(DIHE)=3904.416 E(IMPR)=144.246 E(VDW )=3233.003 E(ELEC)=-42251.156 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=36.548 | | 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)=-32467.400 E(kin)=685.531 temperature=25.348 | | Etotal =-33152.931 grad(E)=7.690 E(BOND)=1236.063 E(ANGL)=500.974 | | E(DIHE)=3902.114 E(IMPR)=147.004 E(VDW )=3173.334 E(ELEC)=-42159.863 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=39.397 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.771 E(kin)=13.238 temperature=0.489 | | Etotal =21.052 grad(E)=0.246 E(BOND)=20.685 E(ANGL)=11.051 | | E(DIHE)=1.931 E(IMPR)=2.657 E(VDW )=38.332 E(ELEC)=58.441 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=2.241 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32308.323 E(kin)=725.286 temperature=26.818 | | Etotal =-33033.610 grad(E)=8.110 E(BOND)=1248.084 E(ANGL)=517.391 | | E(DIHE)=3900.725 E(IMPR)=149.848 E(VDW )=3101.331 E(ELEC)=-41997.496 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=38.542 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.997 E(kin)=54.129 temperature=2.001 | | Etotal =175.774 grad(E)=0.675 E(BOND)=29.057 E(ANGL)=29.122 | | E(DIHE)=2.496 E(IMPR)=5.579 E(VDW )=79.914 E(ELEC)=193.464 | | E(HARM)=0.000 E(CDIH)=0.649 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 | ------------------------------------------------------------------------------- NBONDS: found 1178132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32490.016 E(kin)=690.919 temperature=25.547 | | Etotal =-33180.936 grad(E)=7.438 E(BOND)=1222.733 E(ANGL)=485.024 | | E(DIHE)=3906.867 E(IMPR)=149.487 E(VDW )=3157.460 E(ELEC)=-42148.259 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=38.526 | | 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)=-32495.145 E(kin)=675.593 temperature=24.981 | | Etotal =-33170.739 grad(E)=7.617 E(BOND)=1232.404 E(ANGL)=499.462 | | E(DIHE)=3903.721 E(IMPR)=147.337 E(VDW )=3194.223 E(ELEC)=-42193.522 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=37.670 | | 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)=3.375 E(kin)=9.146 temperature=0.338 | | Etotal =9.758 grad(E)=0.165 E(BOND)=19.113 E(ANGL)=7.903 | | E(DIHE)=2.961 E(IMPR)=3.884 E(VDW )=26.406 E(ELEC)=33.873 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=1.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32370.597 E(kin)=708.722 temperature=26.206 | | Etotal =-33079.319 grad(E)=7.946 E(BOND)=1242.857 E(ANGL)=511.415 | | E(DIHE)=3901.723 E(IMPR)=149.011 E(VDW )=3132.295 E(ELEC)=-42062.838 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.002 E(kin)=50.299 temperature=1.860 | | Etotal =157.506 grad(E)=0.606 E(BOND)=27.190 E(ANGL)=25.644 | | E(DIHE)=3.012 E(IMPR)=5.213 E(VDW )=80.047 E(ELEC)=184.049 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=2.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32457.315 E(kin)=659.634 temperature=24.391 | | Etotal =-33116.949 grad(E)=7.900 E(BOND)=1253.451 E(ANGL)=508.303 | | E(DIHE)=3913.657 E(IMPR)=146.983 E(VDW )=3101.314 E(ELEC)=-42088.528 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32477.393 E(kin)=671.768 temperature=24.839 | | Etotal =-33149.161 grad(E)=7.668 E(BOND)=1232.537 E(ANGL)=498.317 | | E(DIHE)=3905.940 E(IMPR)=149.804 E(VDW )=3113.384 E(ELEC)=-42095.304 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=38.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.428 E(kin)=7.029 temperature=0.260 | | Etotal =14.425 grad(E)=0.117 E(BOND)=17.391 E(ANGL)=6.496 | | E(DIHE)=3.498 E(IMPR)=3.099 E(VDW )=27.708 E(ELEC)=38.074 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=2.822 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-32397.296 E(kin)=699.483 temperature=25.864 | | Etotal =-33096.780 grad(E)=7.876 E(BOND)=1240.277 E(ANGL)=508.140 | | E(DIHE)=3902.778 E(IMPR)=149.209 E(VDW )=3127.567 E(ELEC)=-42070.955 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=38.223 | | 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 200 steps ----------------------- | E(kin)+E(total)=181.875 E(kin)=46.539 temperature=1.721 | | Etotal =139.903 grad(E)=0.541 E(BOND)=25.496 E(ANGL)=23.150 | | E(DIHE)=3.633 E(IMPR)=4.786 E(VDW )=71.166 E(ELEC)=161.138 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=2.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69576 0.69548 -10.11602 velocity [A/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= 27219 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33116.949 grad(E)=7.900 E(BOND)=1253.451 E(ANGL)=508.303 | | E(DIHE)=3913.657 E(IMPR)=146.983 E(VDW )=3101.314 E(ELEC)=-42088.528 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33124.772 grad(E)=7.746 E(BOND)=1249.763 E(ANGL)=504.886 | | E(DIHE)=3913.588 E(IMPR)=146.478 E(VDW )=3101.172 E(ELEC)=-42088.505 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=39.508 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33188.262 grad(E)=6.415 E(BOND)=1219.240 E(ANGL)=477.526 | | E(DIHE)=3912.992 E(IMPR)=142.681 E(VDW )=3099.948 E(ELEC)=-42088.295 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=39.432 | | E(COUP)=0.000 E(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 =-33319.976 grad(E)=4.195 E(BOND)=1140.622 E(ANGL)=430.455 | | E(DIHE)=3910.789 E(IMPR)=142.669 E(VDW )=3095.531 E(ELEC)=-42087.328 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=39.107 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33358.445 grad(E)=5.996 E(BOND)=1103.879 E(ANGL)=418.267 | | E(DIHE)=3910.311 E(IMPR)=157.745 E(VDW )=3091.569 E(ELEC)=-42086.770 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=38.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33363.080 grad(E)=4.397 E(BOND)=1110.195 E(ANGL)=420.544 | | E(DIHE)=3910.399 E(IMPR)=143.503 E(VDW )=3092.485 E(ELEC)=-42086.910 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=38.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33413.787 grad(E)=2.357 E(BOND)=1089.478 E(ANGL)=407.093 | | E(DIHE)=3909.595 E(IMPR)=133.627 E(VDW )=3088.015 E(ELEC)=-42087.669 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-33415.413 grad(E)=2.701 E(BOND)=1088.938 E(ANGL)=405.924 | | E(DIHE)=3909.453 E(IMPR)=134.977 E(VDW )=3087.151 E(ELEC)=-42087.832 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=38.288 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33433.601 grad(E)=2.840 E(BOND)=1083.067 E(ANGL)=400.921 | | E(DIHE)=3909.210 E(IMPR)=134.219 E(VDW )=3084.168 E(ELEC)=-42090.750 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=37.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-33433.717 grad(E)=2.623 E(BOND)=1083.296 E(ANGL)=401.152 | | E(DIHE)=3909.223 E(IMPR)=133.180 E(VDW )=3084.379 E(ELEC)=-42090.534 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=37.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33455.209 grad(E)=2.256 E(BOND)=1076.979 E(ANGL)=397.041 | | E(DIHE)=3909.325 E(IMPR)=130.960 E(VDW )=3080.693 E(ELEC)=-42095.477 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=37.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-33456.597 grad(E)=2.866 E(BOND)=1076.331 E(ANGL)=396.479 | | E(DIHE)=3909.382 E(IMPR)=133.520 E(VDW )=3079.562 E(ELEC)=-42097.087 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=37.382 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33482.248 grad(E)=2.323 E(BOND)=1073.184 E(ANGL)=394.250 | | E(DIHE)=3908.979 E(IMPR)=128.482 E(VDW )=3074.512 E(ELEC)=-42106.098 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=36.819 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33482.630 grad(E)=2.614 E(BOND)=1073.535 E(ANGL)=394.405 | | E(DIHE)=3908.938 E(IMPR)=129.597 E(VDW )=3073.881 E(ELEC)=-42107.333 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=36.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33501.042 grad(E)=2.789 E(BOND)=1073.103 E(ANGL)=392.161 | | E(DIHE)=3908.385 E(IMPR)=131.102 E(VDW )=3069.426 E(ELEC)=-42118.888 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=36.269 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-33501.464 grad(E)=2.402 E(BOND)=1072.584 E(ANGL)=392.108 | | E(DIHE)=3908.446 E(IMPR)=129.109 E(VDW )=3069.953 E(ELEC)=-42117.390 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=36.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-33523.825 grad(E)=1.760 E(BOND)=1072.585 E(ANGL)=387.928 | | E(DIHE)=3907.802 E(IMPR)=126.499 E(VDW )=3066.833 E(ELEC)=-42129.018 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=36.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-33528.258 grad(E)=2.469 E(BOND)=1075.936 E(ANGL)=387.069 | | E(DIHE)=3907.426 E(IMPR)=129.701 E(VDW )=3065.064 E(ELEC)=-42136.947 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=35.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-33558.175 grad(E)=2.190 E(BOND)=1078.644 E(ANGL)=383.669 | | E(DIHE)=3907.229 E(IMPR)=128.878 E(VDW )=3061.642 E(ELEC)=-42161.731 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=35.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-33558.588 grad(E)=2.456 E(BOND)=1080.076 E(ANGL)=384.034 | | E(DIHE)=3907.225 E(IMPR)=130.161 E(VDW )=3061.350 E(ELEC)=-42164.986 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=35.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-33564.621 grad(E)=5.039 E(BOND)=1088.598 E(ANGL)=384.914 | | E(DIHE)=3906.298 E(IMPR)=146.302 E(VDW )=3059.643 E(ELEC)=-42193.112 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=35.137 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-33575.279 grad(E)=2.582 E(BOND)=1081.882 E(ANGL)=383.296 | | E(DIHE)=3906.674 E(IMPR)=130.460 E(VDW )=3060.025 E(ELEC)=-42180.653 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=35.214 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-33590.504 grad(E)=1.959 E(BOND)=1086.155 E(ANGL)=382.633 | | E(DIHE)=3906.025 E(IMPR)=128.075 E(VDW )=3059.320 E(ELEC)=-42195.164 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=35.172 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-33590.622 grad(E)=1.789 E(BOND)=1085.431 E(ANGL)=382.514 | | E(DIHE)=3906.074 E(IMPR)=127.533 E(VDW )=3059.338 E(ELEC)=-42193.997 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=35.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-33599.542 grad(E)=1.502 E(BOND)=1084.685 E(ANGL)=380.824 | | E(DIHE)=3906.019 E(IMPR)=126.253 E(VDW )=3058.989 E(ELEC)=-42198.784 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=35.215 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-33599.954 grad(E)=1.841 E(BOND)=1084.893 E(ANGL)=380.606 | | E(DIHE)=3906.012 E(IMPR)=127.174 E(VDW )=3058.934 E(ELEC)=-42200.055 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=35.228 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-33610.914 grad(E)=1.563 E(BOND)=1082.668 E(ANGL)=378.497 | | E(DIHE)=3905.853 E(IMPR)=125.867 E(VDW )=3058.655 E(ELEC)=-42205.259 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=35.323 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-33611.259 grad(E)=1.852 E(BOND)=1082.663 E(ANGL)=378.314 | | E(DIHE)=3905.827 E(IMPR)=126.753 E(VDW )=3058.648 E(ELEC)=-42206.356 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=35.345 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-33625.836 grad(E)=1.553 E(BOND)=1078.439 E(ANGL)=376.893 | | E(DIHE)=3905.248 E(IMPR)=125.828 E(VDW )=3058.871 E(ELEC)=-42214.128 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=35.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-33627.166 grad(E)=2.050 E(BOND)=1077.916 E(ANGL)=377.194 | | E(DIHE)=3905.041 E(IMPR)=127.702 E(VDW )=3059.148 E(ELEC)=-42217.278 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=35.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-33634.197 grad(E)=3.055 E(BOND)=1075.618 E(ANGL)=379.029 | | E(DIHE)=3904.666 E(IMPR)=132.904 E(VDW )=3060.858 E(ELEC)=-42230.300 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=35.734 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-33637.370 grad(E)=1.819 E(BOND)=1075.407 E(ANGL)=377.756 | | E(DIHE)=3904.779 E(IMPR)=127.216 E(VDW )=3060.091 E(ELEC)=-42225.645 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=35.654 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-33646.844 grad(E)=1.155 E(BOND)=1073.820 E(ANGL)=378.004 | | E(DIHE)=3904.525 E(IMPR)=125.380 E(VDW )=3061.148 E(ELEC)=-42232.527 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=35.743 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-33647.160 grad(E)=1.350 E(BOND)=1073.995 E(ANGL)=378.338 | | E(DIHE)=3904.481 E(IMPR)=125.860 E(VDW )=3061.429 E(ELEC)=-42234.030 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=35.765 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-33653.957 grad(E)=1.272 E(BOND)=1072.707 E(ANGL)=377.250 | | E(DIHE)=3904.050 E(IMPR)=125.007 E(VDW )=3062.351 E(ELEC)=-42238.122 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=35.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-33654.448 grad(E)=1.652 E(BOND)=1072.678 E(ANGL)=377.148 | | E(DIHE)=3903.910 E(IMPR)=125.816 E(VDW )=3062.717 E(ELEC)=-42239.553 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=35.821 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-33661.212 grad(E)=1.793 E(BOND)=1072.449 E(ANGL)=376.249 | | E(DIHE)=3903.554 E(IMPR)=125.824 E(VDW )=3064.250 E(ELEC)=-42246.456 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=35.868 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-33661.247 grad(E)=1.669 E(BOND)=1072.389 E(ANGL)=376.256 | | E(DIHE)=3903.576 E(IMPR)=125.479 E(VDW )=3064.136 E(ELEC)=-42245.993 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=35.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-33670.657 grad(E)=1.196 E(BOND)=1072.912 E(ANGL)=375.806 | | E(DIHE)=3903.277 E(IMPR)=123.492 E(VDW )=3065.996 E(ELEC)=-42254.942 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=35.894 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-33672.287 grad(E)=1.639 E(BOND)=1074.402 E(ANGL)=376.365 | | E(DIHE)=3903.116 E(IMPR)=124.211 E(VDW )=3067.320 E(ELEC)=-42260.498 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=35.923 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-33677.711 grad(E)=2.450 E(BOND)=1078.751 E(ANGL)=377.675 | | E(DIHE)=3902.188 E(IMPR)=127.879 E(VDW )=3071.252 E(ELEC)=-42278.079 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=35.961 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-33679.429 grad(E)=1.554 E(BOND)=1076.772 E(ANGL)=376.880 | | E(DIHE)=3902.479 E(IMPR)=124.220 E(VDW )=3069.865 E(ELEC)=-42272.309 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=35.943 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-33688.199 grad(E)=1.017 E(BOND)=1078.738 E(ANGL)=376.432 | | E(DIHE)=3901.930 E(IMPR)=123.295 E(VDW )=3072.376 E(ELEC)=-42283.622 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=35.950 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-33689.549 grad(E)=1.325 E(BOND)=1081.168 E(ANGL)=376.926 | | E(DIHE)=3901.640 E(IMPR)=124.131 E(VDW )=3073.967 E(ELEC)=-42290.092 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=35.962 | | 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 =-33697.013 grad(E)=1.567 E(BOND)=1081.706 E(ANGL)=374.183 | | E(DIHE)=3901.856 E(IMPR)=124.588 E(VDW )=3077.594 E(ELEC)=-42299.786 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=36.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-33697.015 grad(E)=1.590 E(BOND)=1081.744 E(ANGL)=374.159 | | E(DIHE)=3901.859 E(IMPR)=124.650 E(VDW )=3077.651 E(ELEC)=-42299.929 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=36.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-33702.063 grad(E)=1.794 E(BOND)=1083.310 E(ANGL)=372.394 | | E(DIHE)=3902.078 E(IMPR)=124.406 E(VDW )=3082.014 E(ELEC)=-42309.221 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=36.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-33702.654 grad(E)=1.297 E(BOND)=1082.551 E(ANGL)=372.609 | | E(DIHE)=3902.017 E(IMPR)=123.304 E(VDW )=3080.902 E(ELEC)=-42306.958 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=36.067 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-33707.883 grad(E)=0.922 E(BOND)=1082.346 E(ANGL)=372.167 | | E(DIHE)=3901.739 E(IMPR)=122.320 E(VDW )=3083.368 E(ELEC)=-42312.549 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=36.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-33708.848 grad(E)=1.266 E(BOND)=1082.846 E(ANGL)=372.256 | | E(DIHE)=3901.573 E(IMPR)=122.978 E(VDW )=3085.045 E(ELEC)=-42316.181 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=36.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-33713.055 grad(E)=1.800 E(BOND)=1083.282 E(ANGL)=373.167 | | E(DIHE)=3900.968 E(IMPR)=124.101 E(VDW )=3089.123 E(ELEC)=-42326.353 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=36.175 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-33713.428 grad(E)=1.374 E(BOND)=1082.948 E(ANGL)=372.790 | | E(DIHE)=3901.097 E(IMPR)=123.010 E(VDW )=3088.189 E(ELEC)=-42324.100 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=36.161 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-33718.821 grad(E)=1.085 E(BOND)=1082.061 E(ANGL)=373.049 | | E(DIHE)=3900.877 E(IMPR)=122.332 E(VDW )=3091.502 E(ELEC)=-42331.418 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=36.204 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-33718.993 grad(E)=1.284 E(BOND)=1082.068 E(ANGL)=373.250 | | E(DIHE)=3900.836 E(IMPR)=122.783 E(VDW )=3092.238 E(ELEC)=-42332.980 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=36.215 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-33724.875 grad(E)=0.995 E(BOND)=1079.355 E(ANGL)=372.571 | | E(DIHE)=3900.933 E(IMPR)=121.567 E(VDW )=3096.024 E(ELEC)=-42338.346 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=36.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-33725.154 grad(E)=1.214 E(BOND)=1078.979 E(ANGL)=372.621 | | E(DIHE)=3900.968 E(IMPR)=121.878 E(VDW )=3097.089 E(ELEC)=-42339.790 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=36.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-33728.766 grad(E)=1.487 E(BOND)=1075.873 E(ANGL)=371.901 | | E(DIHE)=3900.522 E(IMPR)=122.745 E(VDW )=3101.767 E(ELEC)=-42344.629 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=36.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-33729.254 grad(E)=1.061 E(BOND)=1076.398 E(ANGL)=371.901 | | E(DIHE)=3900.630 E(IMPR)=121.612 E(VDW )=3100.536 E(ELEC)=-42343.392 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=36.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-33733.252 grad(E)=0.758 E(BOND)=1075.085 E(ANGL)=371.573 | | E(DIHE)=3900.365 E(IMPR)=121.253 E(VDW )=3103.031 E(ELEC)=-42347.425 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=36.303 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-33733.579 grad(E)=0.962 E(BOND)=1074.956 E(ANGL)=371.671 | | E(DIHE)=3900.272 E(IMPR)=121.643 E(VDW )=3104.003 E(ELEC)=-42348.945 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=36.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-33736.928 grad(E)=1.258 E(BOND)=1075.808 E(ANGL)=371.979 | | E(DIHE)=3900.067 E(IMPR)=122.331 E(VDW )=3106.677 E(ELEC)=-42356.528 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=36.236 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-33736.939 grad(E)=1.190 E(BOND)=1075.723 E(ANGL)=371.936 | | E(DIHE)=3900.077 E(IMPR)=122.177 E(VDW )=3106.531 E(ELEC)=-42356.124 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=36.239 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-33740.420 grad(E)=0.994 E(BOND)=1077.482 E(ANGL)=372.370 | | E(DIHE)=3900.027 E(IMPR)=121.970 E(VDW )=3109.022 E(ELEC)=-42364.044 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=36.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-33740.424 grad(E)=1.029 E(BOND)=1077.573 E(ANGL)=372.404 | | E(DIHE)=3900.026 E(IMPR)=122.037 E(VDW )=3109.116 E(ELEC)=-42364.335 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=36.190 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-33744.128 grad(E)=0.783 E(BOND)=1078.091 E(ANGL)=371.982 | | E(DIHE)=3899.803 E(IMPR)=122.028 E(VDW )=3110.980 E(ELEC)=-42369.753 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=36.176 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-33744.930 grad(E)=1.127 E(BOND)=1078.926 E(ANGL)=372.004 | | E(DIHE)=3899.656 E(IMPR)=123.044 E(VDW )=3112.400 E(ELEC)=-42373.702 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=36.170 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-33747.245 grad(E)=1.678 E(BOND)=1079.998 E(ANGL)=371.371 | | E(DIHE)=3899.218 E(IMPR)=125.129 E(VDW )=3115.889 E(ELEC)=-42381.547 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=36.163 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-33747.962 grad(E)=1.068 E(BOND)=1079.391 E(ANGL)=371.402 | | E(DIHE)=3899.355 E(IMPR)=123.463 E(VDW )=3114.714 E(ELEC)=-42378.984 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=36.162 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-33751.325 grad(E)=0.725 E(BOND)=1079.651 E(ANGL)=370.737 | | E(DIHE)=3899.390 E(IMPR)=122.711 E(VDW )=3117.021 E(ELEC)=-42383.512 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=36.143 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-33751.523 grad(E)=0.889 E(BOND)=1079.947 E(ANGL)=370.660 | | E(DIHE)=3899.407 E(IMPR)=122.936 E(VDW )=3117.755 E(ELEC)=-42384.905 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=36.139 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-33754.908 grad(E)=0.691 E(BOND)=1080.448 E(ANGL)=370.785 | | E(DIHE)=3899.422 E(IMPR)=122.188 E(VDW )=3119.953 E(ELEC)=-42390.346 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=36.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-33755.450 grad(E)=0.966 E(BOND)=1081.200 E(ANGL)=371.155 | | E(DIHE)=3899.442 E(IMPR)=122.357 E(VDW )=3121.301 E(ELEC)=-42393.556 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=36.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-33757.763 grad(E)=1.429 E(BOND)=1082.339 E(ANGL)=372.281 | | E(DIHE)=3899.761 E(IMPR)=122.602 E(VDW )=3124.954 E(ELEC)=-42402.205 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=35.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-33758.232 grad(E)=0.974 E(BOND)=1081.811 E(ANGL)=371.819 | | E(DIHE)=3899.664 E(IMPR)=121.761 E(VDW )=3123.863 E(ELEC)=-42399.692 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=36.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-33761.487 grad(E)=0.760 E(BOND)=1081.556 E(ANGL)=371.942 | | E(DIHE)=3899.677 E(IMPR)=121.194 E(VDW )=3126.558 E(ELEC)=-42404.770 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=35.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-33761.583 grad(E)=0.893 E(BOND)=1081.672 E(ANGL)=372.075 | | E(DIHE)=3899.683 E(IMPR)=121.337 E(VDW )=3127.124 E(ELEC)=-42405.801 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=35.898 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-33763.697 grad(E)=1.294 E(BOND)=1080.362 E(ANGL)=371.268 | | E(DIHE)=3899.401 E(IMPR)=122.334 E(VDW )=3130.129 E(ELEC)=-42409.436 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=35.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-33763.833 grad(E)=1.024 E(BOND)=1080.537 E(ANGL)=371.369 | | E(DIHE)=3899.455 E(IMPR)=121.744 E(VDW )=3129.523 E(ELEC)=-42408.720 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=35.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-33766.705 grad(E)=0.657 E(BOND)=1079.254 E(ANGL)=370.489 | | E(DIHE)=3899.118 E(IMPR)=121.577 E(VDW )=3132.168 E(ELEC)=-42411.540 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=35.750 | | 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 =-33766.943 grad(E)=0.819 E(BOND)=1078.999 E(ANGL)=370.305 | | E(DIHE)=3898.994 E(IMPR)=121.940 E(VDW )=3133.206 E(ELEC)=-42412.614 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=35.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-33769.379 grad(E)=0.694 E(BOND)=1078.768 E(ANGL)=370.002 | | E(DIHE)=3898.791 E(IMPR)=121.991 E(VDW )=3135.734 E(ELEC)=-42416.826 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=35.654 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-33769.510 grad(E)=0.863 E(BOND)=1078.837 E(ANGL)=370.001 | | E(DIHE)=3898.736 E(IMPR)=122.335 E(VDW )=3136.488 E(ELEC)=-42418.054 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=35.634 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-33771.330 grad(E)=1.105 E(BOND)=1079.570 E(ANGL)=370.331 | | E(DIHE)=3898.510 E(IMPR)=122.582 E(VDW )=3140.050 E(ELEC)=-42424.413 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=35.540 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-33771.499 grad(E)=0.833 E(BOND)=1079.297 E(ANGL)=370.178 | | E(DIHE)=3898.558 E(IMPR)=122.155 E(VDW )=3139.235 E(ELEC)=-42422.981 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=35.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-33773.783 grad(E)=0.639 E(BOND)=1079.548 E(ANGL)=370.325 | | E(DIHE)=3898.297 E(IMPR)=121.622 E(VDW )=3141.847 E(ELEC)=-42427.428 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=35.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-33773.919 grad(E)=0.795 E(BOND)=1079.763 E(ANGL)=370.458 | | E(DIHE)=3898.220 E(IMPR)=121.779 E(VDW )=3142.674 E(ELEC)=-42428.807 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=35.489 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-33776.413 grad(E)=0.753 E(BOND)=1079.503 E(ANGL)=370.297 | | E(DIHE)=3898.007 E(IMPR)=121.330 E(VDW )=3145.823 E(ELEC)=-42433.396 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=35.465 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-33776.456 grad(E)=0.858 E(BOND)=1079.548 E(ANGL)=370.329 | | E(DIHE)=3897.977 E(IMPR)=121.437 E(VDW )=3146.307 E(ELEC)=-42434.087 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=35.462 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-33778.531 grad(E)=0.962 E(BOND)=1079.769 E(ANGL)=370.240 | | E(DIHE)=3897.842 E(IMPR)=121.281 E(VDW )=3149.988 E(ELEC)=-42439.751 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=35.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-33778.603 grad(E)=0.803 E(BOND)=1079.660 E(ANGL)=370.205 | | E(DIHE)=3897.860 E(IMPR)=121.054 E(VDW )=3149.411 E(ELEC)=-42438.880 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=35.466 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-33780.928 grad(E)=0.645 E(BOND)=1080.489 E(ANGL)=370.250 | | E(DIHE)=3897.700 E(IMPR)=120.779 E(VDW )=3152.228 E(ELEC)=-42444.470 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=35.483 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-33781.072 grad(E)=0.811 E(BOND)=1080.914 E(ANGL)=370.373 | | E(DIHE)=3897.653 E(IMPR)=120.989 E(VDW )=3153.145 E(ELEC)=-42446.252 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=35.489 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-33781.903 grad(E)=1.447 E(BOND)=1082.994 E(ANGL)=371.005 | | E(DIHE)=3897.320 E(IMPR)=122.532 E(VDW )=3156.852 E(ELEC)=-42454.761 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=35.528 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-33782.557 grad(E)=0.808 E(BOND)=1082.025 E(ANGL)=370.660 | | E(DIHE)=3897.449 E(IMPR)=121.193 E(VDW )=3155.355 E(ELEC)=-42451.371 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=35.511 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-33784.541 grad(E)=0.523 E(BOND)=1082.921 E(ANGL)=370.785 | | E(DIHE)=3897.234 E(IMPR)=121.065 E(VDW )=3157.530 E(ELEC)=-42456.263 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=35.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-33784.815 grad(E)=0.676 E(BOND)=1083.637 E(ANGL)=370.987 | | E(DIHE)=3897.124 E(IMPR)=121.367 E(VDW )=3158.714 E(ELEC)=-42458.870 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=35.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-33786.783 grad(E)=0.618 E(BOND)=1083.297 E(ANGL)=370.313 | | E(DIHE)=3897.104 E(IMPR)=121.088 E(VDW )=3161.178 E(ELEC)=-42462.092 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=35.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-33786.910 grad(E)=0.789 E(BOND)=1083.321 E(ANGL)=370.182 | | E(DIHE)=3897.101 E(IMPR)=121.264 E(VDW )=3161.997 E(ELEC)=-42463.141 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=35.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-33788.630 grad(E)=0.938 E(BOND)=1082.666 E(ANGL)=369.558 | | E(DIHE)=3897.001 E(IMPR)=121.348 E(VDW )=3165.348 E(ELEC)=-42467.011 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=35.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-33788.687 grad(E)=0.786 E(BOND)=1082.707 E(ANGL)=369.613 | | E(DIHE)=3897.015 E(IMPR)=121.127 E(VDW )=3164.832 E(ELEC)=-42466.425 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=35.715 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-33790.830 grad(E)=0.620 E(BOND)=1082.339 E(ANGL)=369.580 | | E(DIHE)=3896.795 E(IMPR)=120.952 E(VDW )=3167.628 E(ELEC)=-42470.601 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=35.790 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-33790.939 grad(E)=0.763 E(BOND)=1082.358 E(ANGL)=369.655 | | E(DIHE)=3896.737 E(IMPR)=121.162 E(VDW )=3168.434 E(ELEC)=-42471.779 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=35.812 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-33792.762 grad(E)=0.903 E(BOND)=1082.561 E(ANGL)=370.086 | | E(DIHE)=3896.811 E(IMPR)=121.275 E(VDW )=3171.864 E(ELEC)=-42477.933 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=35.899 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-33792.801 grad(E)=0.784 E(BOND)=1082.482 E(ANGL)=369.993 | | E(DIHE)=3896.801 E(IMPR)=121.098 E(VDW )=3171.427 E(ELEC)=-42477.162 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=35.888 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-33794.479 grad(E)=0.759 E(BOND)=1082.570 E(ANGL)=370.207 | | E(DIHE)=3896.889 E(IMPR)=120.944 E(VDW )=3174.556 E(ELEC)=-42482.329 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=35.962 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-33794.496 grad(E)=0.687 E(BOND)=1082.527 E(ANGL)=370.166 | | E(DIHE)=3896.880 E(IMPR)=120.856 E(VDW )=3174.272 E(ELEC)=-42481.869 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=35.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-33796.069 grad(E)=0.626 E(BOND)=1082.082 E(ANGL)=369.864 | | E(DIHE)=3897.010 E(IMPR)=120.603 E(VDW )=3176.471 E(ELEC)=-42484.878 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=36.013 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-33796.144 grad(E)=0.774 E(BOND)=1082.044 E(ANGL)=369.835 | | E(DIHE)=3897.047 E(IMPR)=120.735 E(VDW )=3177.076 E(ELEC)=-42485.692 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=36.029 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-33797.464 grad(E)=0.813 E(BOND)=1081.718 E(ANGL)=369.562 | | E(DIHE)=3897.262 E(IMPR)=120.560 E(VDW )=3179.939 E(ELEC)=-42489.467 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=36.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-33797.518 grad(E)=0.665 E(BOND)=1081.727 E(ANGL)=369.576 | | E(DIHE)=3897.225 E(IMPR)=120.402 E(VDW )=3179.459 E(ELEC)=-42488.841 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=36.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-33799.077 grad(E)=0.463 E(BOND)=1081.722 E(ANGL)=369.500 | | E(DIHE)=3897.236 E(IMPR)=119.971 E(VDW )=3181.250 E(ELEC)=-42491.752 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=36.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-33799.733 grad(E)=0.627 E(BOND)=1082.139 E(ANGL)=369.679 | | E(DIHE)=3897.258 E(IMPR)=119.893 E(VDW )=3183.423 E(ELEC)=-42495.210 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=36.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-33801.388 grad(E)=0.895 E(BOND)=1083.687 E(ANGL)=370.206 | | E(DIHE)=3897.211 E(IMPR)=120.112 E(VDW )=3187.113 E(ELEC)=-42502.899 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=36.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-33801.432 grad(E)=0.767 E(BOND)=1083.409 E(ANGL)=370.091 | | E(DIHE)=3897.216 E(IMPR)=119.930 E(VDW )=3186.598 E(ELEC)=-42501.841 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=36.357 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-33802.923 grad(E)=0.750 E(BOND)=1084.902 E(ANGL)=370.420 | | E(DIHE)=3897.363 E(IMPR)=119.810 E(VDW )=3189.770 E(ELEC)=-42508.395 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-33802.946 grad(E)=0.663 E(BOND)=1084.701 E(ANGL)=370.358 | | E(DIHE)=3897.346 E(IMPR)=119.710 E(VDW )=3189.421 E(ELEC)=-42507.683 | | E(HARM)=0.000 E(CDIH)=6.785 E(NCS )=0.000 E(NOE )=36.417 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-33804.454 grad(E)=0.506 E(BOND)=1084.916 E(ANGL)=369.969 | | E(DIHE)=3897.432 E(IMPR)=119.566 E(VDW )=3191.441 E(ELEC)=-42510.948 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=36.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-33804.648 grad(E)=0.683 E(BOND)=1085.170 E(ANGL)=369.862 | | E(DIHE)=3897.482 E(IMPR)=119.800 E(VDW )=3192.486 E(ELEC)=-42512.609 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=36.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-33806.056 grad(E)=0.820 E(BOND)=1085.088 E(ANGL)=369.224 | | E(DIHE)=3897.358 E(IMPR)=120.095 E(VDW )=3195.466 E(ELEC)=-42516.391 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=36.388 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-33806.099 grad(E)=0.692 E(BOND)=1085.044 E(ANGL)=369.284 | | E(DIHE)=3897.375 E(IMPR)=119.900 E(VDW )=3195.021 E(ELEC)=-42515.835 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=36.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-33807.560 grad(E)=0.680 E(BOND)=1084.863 E(ANGL)=369.077 | | E(DIHE)=3897.265 E(IMPR)=120.022 E(VDW )=3197.489 E(ELEC)=-42519.353 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=36.342 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-33807.560 grad(E)=0.684 E(BOND)=1084.863 E(ANGL)=369.077 | | E(DIHE)=3897.264 E(IMPR)=120.029 E(VDW )=3197.505 E(ELEC)=-42519.376 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=36.341 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-33809.049 grad(E)=0.733 E(BOND)=1084.775 E(ANGL)=369.389 | | E(DIHE)=3897.399 E(IMPR)=120.055 E(VDW )=3199.804 E(ELEC)=-42523.544 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=36.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-33809.051 grad(E)=0.762 E(BOND)=1084.784 E(ANGL)=369.410 | | E(DIHE)=3897.405 E(IMPR)=120.090 E(VDW )=3199.899 E(ELEC)=-42523.712 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=36.274 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-33810.483 grad(E)=0.649 E(BOND)=1084.805 E(ANGL)=370.021 | | E(DIHE)=3897.584 E(IMPR)=119.889 E(VDW )=3202.230 E(ELEC)=-42528.059 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=36.194 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-33810.485 grad(E)=0.624 E(BOND)=1084.793 E(ANGL)=369.990 | | E(DIHE)=3897.577 E(IMPR)=119.861 E(VDW )=3202.141 E(ELEC)=-42527.895 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=36.197 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-33811.911 grad(E)=0.431 E(BOND)=1084.383 E(ANGL)=370.100 | | E(DIHE)=3897.485 E(IMPR)=119.703 E(VDW )=3203.574 E(ELEC)=-42530.127 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=36.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-33812.367 grad(E)=0.590 E(BOND)=1084.302 E(ANGL)=370.403 | | E(DIHE)=3897.402 E(IMPR)=119.904 E(VDW )=3204.990 E(ELEC)=-42532.276 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=36.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-33813.532 grad(E)=0.874 E(BOND)=1083.560 E(ANGL)=370.166 | | E(DIHE)=3897.367 E(IMPR)=120.031 E(VDW )=3207.625 E(ELEC)=-42535.033 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=35.953 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-33813.654 grad(E)=0.654 E(BOND)=1083.646 E(ANGL)=370.167 | | E(DIHE)=3897.372 E(IMPR)=119.768 E(VDW )=3206.996 E(ELEC)=-42534.388 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=35.981 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-33814.853 grad(E)=0.650 E(BOND)=1083.454 E(ANGL)=369.904 | | E(DIHE)=3897.361 E(IMPR)=119.695 E(VDW )=3209.017 E(ELEC)=-42536.994 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=35.893 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-33814.859 grad(E)=0.607 E(BOND)=1083.447 E(ANGL)=369.910 | | E(DIHE)=3897.361 E(IMPR)=119.650 E(VDW )=3208.884 E(ELEC)=-42536.825 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=35.898 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-33816.079 grad(E)=0.559 E(BOND)=1083.860 E(ANGL)=369.848 | | E(DIHE)=3897.199 E(IMPR)=119.737 E(VDW )=3210.530 E(ELEC)=-42539.926 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=35.844 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-33816.120 grad(E)=0.668 E(BOND)=1084.000 E(ANGL)=369.868 | | E(DIHE)=3897.165 E(IMPR)=119.888 E(VDW )=3210.895 E(ELEC)=-42540.605 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=35.833 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-33817.196 grad(E)=0.698 E(BOND)=1085.040 E(ANGL)=370.250 | | E(DIHE)=3896.791 E(IMPR)=120.111 E(VDW )=3212.890 E(ELEC)=-42544.898 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=35.790 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-33817.219 grad(E)=0.603 E(BOND)=1084.876 E(ANGL)=370.180 | | E(DIHE)=3896.838 E(IMPR)=119.977 E(VDW )=3212.631 E(ELEC)=-42544.348 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=35.796 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-33818.414 grad(E)=0.438 E(BOND)=1085.429 E(ANGL)=370.383 | | E(DIHE)=3896.733 E(IMPR)=119.798 E(VDW )=3213.958 E(ELEC)=-42547.268 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=35.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-33818.569 grad(E)=0.584 E(BOND)=1085.839 E(ANGL)=370.563 | | E(DIHE)=3896.683 E(IMPR)=119.939 E(VDW )=3214.649 E(ELEC)=-42548.761 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.772 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-33819.596 grad(E)=0.786 E(BOND)=1086.128 E(ANGL)=370.171 | | E(DIHE)=3896.819 E(IMPR)=120.098 E(VDW )=3216.577 E(ELEC)=-42551.816 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=35.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-33819.636 grad(E)=0.652 E(BOND)=1086.041 E(ANGL)=370.207 | | E(DIHE)=3896.796 E(IMPR)=119.942 E(VDW )=3216.262 E(ELEC)=-42551.324 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=35.750 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-33820.817 grad(E)=0.492 E(BOND)=1086.171 E(ANGL)=369.818 | | E(DIHE)=3896.695 E(IMPR)=119.782 E(VDW )=3217.947 E(ELEC)=-42553.619 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=35.718 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-33820.830 grad(E)=0.545 E(BOND)=1086.216 E(ANGL)=369.791 | | E(DIHE)=3896.683 E(IMPR)=119.837 E(VDW )=3218.151 E(ELEC)=-42553.892 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=35.714 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-33822.019 grad(E)=0.384 E(BOND)=1086.516 E(ANGL)=370.007 | | E(DIHE)=3896.528 E(IMPR)=119.513 E(VDW )=3219.420 E(ELEC)=-42556.368 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=35.678 | | 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= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-33822.281 grad(E)=0.530 E(BOND)=1086.935 E(ANGL)=370.295 | | E(DIHE)=3896.419 E(IMPR)=119.523 E(VDW )=3220.370 E(ELEC)=-42558.187 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=35.654 | | 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= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-33823.264 grad(E)=0.819 E(BOND)=1087.536 E(ANGL)=371.276 | | E(DIHE)=3896.395 E(IMPR)=119.462 E(VDW )=3222.342 E(ELEC)=-42562.594 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=35.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-33823.351 grad(E)=0.627 E(BOND)=1087.334 E(ANGL)=371.016 | | E(DIHE)=3896.399 E(IMPR)=119.297 E(VDW )=3221.900 E(ELEC)=-42561.620 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=35.619 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-33824.333 grad(E)=0.609 E(BOND)=1087.358 E(ANGL)=371.497 | | E(DIHE)=3896.333 E(IMPR)=119.162 E(VDW )=3223.355 E(ELEC)=-42564.317 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=35.594 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-33824.340 grad(E)=0.560 E(BOND)=1087.338 E(ANGL)=371.450 | | E(DIHE)=3896.338 E(IMPR)=119.121 E(VDW )=3223.242 E(ELEC)=-42564.111 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=35.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-33825.337 grad(E)=0.480 E(BOND)=1086.643 E(ANGL)=371.175 | | E(DIHE)=3896.201 E(IMPR)=119.192 E(VDW )=3224.297 E(ELEC)=-42565.087 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=35.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-33825.404 grad(E)=0.613 E(BOND)=1086.468 E(ANGL)=371.123 | | E(DIHE)=3896.157 E(IMPR)=119.374 E(VDW )=3224.655 E(ELEC)=-42565.412 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=35.581 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-33826.425 grad(E)=0.568 E(BOND)=1085.624 E(ANGL)=370.592 | | E(DIHE)=3896.041 E(IMPR)=119.589 E(VDW )=3226.009 E(ELEC)=-42566.484 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=35.587 | | E(COUP)=0.000 E(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 =-33826.426 grad(E)=0.546 E(BOND)=1085.648 E(ANGL)=370.606 | | E(DIHE)=3896.045 E(IMPR)=119.556 E(VDW )=3225.956 E(ELEC)=-42566.442 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=35.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-33827.444 grad(E)=0.429 E(BOND)=1085.445 E(ANGL)=370.305 | | E(DIHE)=3896.025 E(IMPR)=119.612 E(VDW )=3226.942 E(ELEC)=-42567.951 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=35.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-33827.510 grad(E)=0.540 E(BOND)=1085.446 E(ANGL)=370.248 | | E(DIHE)=3896.020 E(IMPR)=119.774 E(VDW )=3227.268 E(ELEC)=-42568.440 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=35.621 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-33828.336 grad(E)=0.691 E(BOND)=1085.899 E(ANGL)=370.142 | | E(DIHE)=3896.040 E(IMPR)=120.211 E(VDW )=3228.508 E(ELEC)=-42571.317 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=35.666 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-33828.379 grad(E)=0.557 E(BOND)=1085.776 E(ANGL)=370.136 | | E(DIHE)=3896.035 E(IMPR)=120.011 E(VDW )=3228.279 E(ELEC)=-42570.794 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=35.657 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-33829.344 grad(E)=0.440 E(BOND)=1086.165 E(ANGL)=370.110 | | E(DIHE)=3896.066 E(IMPR)=120.051 E(VDW )=3229.243 E(ELEC)=-42573.194 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=35.697 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-33829.356 grad(E)=0.489 E(BOND)=1086.239 E(ANGL)=370.123 | | E(DIHE)=3896.071 E(IMPR)=120.117 E(VDW )=3229.365 E(ELEC)=-42573.490 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=35.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-33830.385 grad(E)=0.352 E(BOND)=1086.132 E(ANGL)=369.837 | | E(DIHE)=3896.221 E(IMPR)=119.871 E(VDW )=3230.079 E(ELEC)=-42574.799 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=35.734 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-33830.532 grad(E)=0.473 E(BOND)=1086.209 E(ANGL)=369.765 | | E(DIHE)=3896.307 E(IMPR)=119.902 E(VDW )=3230.478 E(ELEC)=-42575.508 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=35.752 | | 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-33831.353 grad(E)=0.731 E(BOND)=1086.415 E(ANGL)=369.367 | | E(DIHE)=3896.172 E(IMPR)=120.160 E(VDW )=3231.410 E(ELEC)=-42577.210 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=35.808 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-33831.410 grad(E)=0.575 E(BOND)=1086.319 E(ANGL)=369.416 | | E(DIHE)=3896.198 E(IMPR)=119.981 E(VDW )=3231.217 E(ELEC)=-42576.867 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=35.796 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-33832.184 grad(E)=0.545 E(BOND)=1086.896 E(ANGL)=369.255 | | E(DIHE)=3895.996 E(IMPR)=119.940 E(VDW )=3231.918 E(ELEC)=-42578.550 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=35.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-33832.194 grad(E)=0.485 E(BOND)=1086.817 E(ANGL)=369.260 | | E(DIHE)=3896.016 E(IMPR)=119.887 E(VDW )=3231.844 E(ELEC)=-42578.376 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=35.845 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-33832.943 grad(E)=0.406 E(BOND)=1087.240 E(ANGL)=369.262 | | E(DIHE)=3895.998 E(IMPR)=119.827 E(VDW )=3232.204 E(ELEC)=-42579.876 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=35.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-33833.037 grad(E)=0.559 E(BOND)=1087.519 E(ANGL)=369.306 | | E(DIHE)=3895.991 E(IMPR)=119.957 E(VDW )=3232.390 E(ELEC)=-42580.626 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=35.903 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-33833.838 grad(E)=0.504 E(BOND)=1088.108 E(ANGL)=369.415 | | E(DIHE)=3896.129 E(IMPR)=119.951 E(VDW )=3232.799 E(ELEC)=-42582.754 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=35.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-33833.840 grad(E)=0.480 E(BOND)=1088.072 E(ANGL)=369.405 | | E(DIHE)=3896.122 E(IMPR)=119.927 E(VDW )=3232.779 E(ELEC)=-42582.654 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=35.953 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-33834.664 grad(E)=0.363 E(BOND)=1087.800 E(ANGL)=369.246 | | E(DIHE)=3896.084 E(IMPR)=119.939 E(VDW )=3232.988 E(ELEC)=-42583.243 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=35.977 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-33834.810 grad(E)=0.509 E(BOND)=1087.734 E(ANGL)=369.211 | | E(DIHE)=3896.063 E(IMPR)=120.130 E(VDW )=3233.127 E(ELEC)=-42583.612 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-33835.437 grad(E)=0.719 E(BOND)=1087.004 E(ANGL)=369.193 | | E(DIHE)=3895.874 E(IMPR)=120.260 E(VDW )=3233.443 E(ELEC)=-42583.760 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=36.026 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-33835.526 grad(E)=0.515 E(BOND)=1087.147 E(ANGL)=369.169 | | E(DIHE)=3895.922 E(IMPR)=120.059 E(VDW )=3233.357 E(ELEC)=-42583.724 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=36.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-33836.349 grad(E)=0.395 E(BOND)=1086.629 E(ANGL)=369.149 | | E(DIHE)=3895.961 E(IMPR)=119.851 E(VDW )=3233.537 E(ELEC)=-42584.035 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=36.039 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-33836.368 grad(E)=0.454 E(BOND)=1086.570 E(ANGL)=369.163 | | E(DIHE)=3895.969 E(IMPR)=119.884 E(VDW )=3233.570 E(ELEC)=-42584.088 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=36.043 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-33837.182 grad(E)=0.384 E(BOND)=1086.593 E(ANGL)=369.138 | | E(DIHE)=3896.138 E(IMPR)=119.758 E(VDW )=3233.749 E(ELEC)=-42585.162 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=36.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-33837.233 grad(E)=0.484 E(BOND)=1086.659 E(ANGL)=369.166 | | E(DIHE)=3896.193 E(IMPR)=119.820 E(VDW )=3233.810 E(ELEC)=-42585.501 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=36.059 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-33837.683 grad(E)=0.783 E(BOND)=1086.975 E(ANGL)=369.371 | | E(DIHE)=3896.278 E(IMPR)=120.111 E(VDW )=3233.985 E(ELEC)=-42587.021 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=36.048 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-33837.818 grad(E)=0.506 E(BOND)=1086.829 E(ANGL)=369.277 | | E(DIHE)=3896.250 E(IMPR)=119.816 E(VDW )=3233.924 E(ELEC)=-42586.530 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=36.051 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-33838.571 grad(E)=0.348 E(BOND)=1086.865 E(ANGL)=369.368 | | E(DIHE)=3896.208 E(IMPR)=119.574 E(VDW )=3234.048 E(ELEC)=-42587.208 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=36.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-33838.641 grad(E)=0.442 E(BOND)=1086.950 E(ANGL)=369.445 | | E(DIHE)=3896.194 E(IMPR)=119.589 E(VDW )=3234.103 E(ELEC)=-42587.481 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=36.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-33839.276 grad(E)=0.474 E(BOND)=1086.690 E(ANGL)=369.263 | | E(DIHE)=3896.139 E(IMPR)=119.569 E(VDW )=3234.226 E(ELEC)=-42587.654 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=35.958 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-33839.276 grad(E)=0.484 E(BOND)=1086.687 E(ANGL)=369.261 | | E(DIHE)=3896.138 E(IMPR)=119.577 E(VDW )=3234.229 E(ELEC)=-42587.658 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=35.957 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-33840.038 grad(E)=0.344 E(BOND)=1086.502 E(ANGL)=369.052 | | E(DIHE)=3896.031 E(IMPR)=119.511 E(VDW )=3234.360 E(ELEC)=-42587.942 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=35.899 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-33840.069 grad(E)=0.412 E(BOND)=1086.502 E(ANGL)=369.027 | | E(DIHE)=3896.006 E(IMPR)=119.569 E(VDW )=3234.396 E(ELEC)=-42588.010 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=35.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-33840.832 grad(E)=0.333 E(BOND)=1086.837 E(ANGL)=369.262 | | E(DIHE)=3895.904 E(IMPR)=119.351 E(VDW )=3234.432 E(ELEC)=-42589.067 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=35.846 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-33840.931 grad(E)=0.455 E(BOND)=1087.098 E(ANGL)=369.439 | | E(DIHE)=3895.856 E(IMPR)=119.366 E(VDW )=3234.456 E(ELEC)=-42589.605 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=35.827 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-33841.391 grad(E)=0.735 E(BOND)=1087.977 E(ANGL)=369.845 | | E(DIHE)=3895.667 E(IMPR)=119.608 E(VDW )=3234.412 E(ELEC)=-42591.370 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=35.793 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-33841.519 grad(E)=0.481 E(BOND)=1087.647 E(ANGL)=369.684 | | E(DIHE)=3895.725 E(IMPR)=119.347 E(VDW )=3234.422 E(ELEC)=-42590.810 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=35.803 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-33842.216 grad(E)=0.348 E(BOND)=1087.923 E(ANGL)=369.580 | | E(DIHE)=3895.664 E(IMPR)=119.376 E(VDW )=3234.362 E(ELEC)=-42591.584 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=35.793 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-33842.240 grad(E)=0.413 E(BOND)=1088.019 E(ANGL)=369.578 | | E(DIHE)=3895.651 E(IMPR)=119.455 E(VDW )=3234.351 E(ELEC)=-42591.758 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=35.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-33842.908 grad(E)=0.343 E(BOND)=1087.722 E(ANGL)=369.201 | | E(DIHE)=3895.598 E(IMPR)=119.371 E(VDW )=3234.274 E(ELEC)=-42591.574 | | E(HARM)=0.000 E(CDIH)=6.705 E(NCS )=0.000 E(NOE )=35.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-33842.961 grad(E)=0.442 E(BOND)=1087.665 E(ANGL)=369.095 | | E(DIHE)=3895.581 E(IMPR)=119.438 E(VDW )=3234.249 E(ELEC)=-42591.504 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=35.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-33843.400 grad(E)=0.656 E(BOND)=1087.392 E(ANGL)=369.081 | | E(DIHE)=3895.429 E(IMPR)=119.512 E(VDW )=3233.977 E(ELEC)=-42591.390 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=35.829 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-33843.479 grad(E)=0.457 E(BOND)=1087.432 E(ANGL)=369.062 | | E(DIHE)=3895.471 E(IMPR)=119.355 E(VDW )=3234.051 E(ELEC)=-42591.424 | | E(HARM)=0.000 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=35.820 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-33844.102 grad(E)=0.357 E(BOND)=1087.383 E(ANGL)=369.360 | | E(DIHE)=3895.371 E(IMPR)=119.215 E(VDW )=3233.755 E(ELEC)=-42591.822 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=35.856 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-33844.129 grad(E)=0.432 E(BOND)=1087.404 E(ANGL)=369.455 | | E(DIHE)=3895.347 E(IMPR)=119.252 E(VDW )=3233.682 E(ELEC)=-42591.921 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=35.866 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-33844.659 grad(E)=0.470 E(BOND)=1087.462 E(ANGL)=369.829 | | E(DIHE)=3895.359 E(IMPR)=119.323 E(VDW )=3233.278 E(ELEC)=-42592.596 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=35.922 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-33844.662 grad(E)=0.437 E(BOND)=1087.450 E(ANGL)=369.799 | | E(DIHE)=3895.358 E(IMPR)=119.293 E(VDW )=3233.305 E(ELEC)=-42592.550 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=35.918 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-33845.273 grad(E)=0.329 E(BOND)=1087.297 E(ANGL)=369.853 | | E(DIHE)=3895.377 E(IMPR)=119.220 E(VDW )=3232.944 E(ELEC)=-42592.689 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=35.977 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-33845.286 grad(E)=0.376 E(BOND)=1087.294 E(ANGL)=369.877 | | E(DIHE)=3895.381 E(IMPR)=119.255 E(VDW )=3232.884 E(ELEC)=-42592.712 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 327 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB1 R= 4.812 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.202 E(NOE)= 2.032 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.328 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.248 E(NOE)= 3.076 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($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= 3.504 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.964 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.194 E(NOE)= 1.883 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.489 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.287 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 242 ========== set-i-atoms 141 LYS HA set-j-atoms 144 ILE HD11 144 ILE HD12 144 ILE HD13 R= 4.196 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.838 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 327 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB1 R= 4.812 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.202 E(NOE)= 2.032 ========== spectrum 1 restraint 465 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 34 VAL HN R= 4.931 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.328 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.248 E(NOE)= 3.076 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.148 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.118 E(NOE)= 0.697 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.929 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.536 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.166 E(NOE)= 1.381 ========== spectrum 1 restraint 1073 ========== set-i-atoms 86 ASN HD22 set-j-atoms 90 VAL HB R= 5.047 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 1084 ========== set-i-atoms 32 ILE HN set-j-atoms 39 THR HG21 39 THR HG22 39 THR HG23 R= 4.274 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 1088 ========== set-i-atoms 36 LEU HN set-j-atoms 38 ARG HN R= 4.683 NOE= 0.00 (- 0.00/+ 4.58) Delta= -0.103 E(NOE)= 0.531 ========== 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= 4.103 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 1579 ========== set-i-atoms 68 LYS HA set-j-atoms 68 LYS HD1 68 LYS HD2 R= 4.005 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.277 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 1897 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 139 HIS HN R= 4.736 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.187 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.147 E(NOE)= 1.079 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.518 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.118 E(NOE)= 0.699 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 21 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 21 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.190227E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 117 MET N 117 MET CA 117 MET C 118 TRP N Dihedral= 159.015 Energy= 0.008 C= 1.000 Equil= 135.000 Delta= -5.015 Range= 19.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.765 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.765485 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.669 250.000 ( 53 CA | 53 C ) 1.474 1.525 -0.051 0.652 250.000 ( 58 CA | 58 CB ) 1.581 1.530 0.051 0.641 250.000 ( 90 CA | 90 CB ) 1.592 1.540 0.052 0.680 250.000 ( 111 CA | 111 C ) 1.471 1.525 -0.054 0.742 250.000 ( 111 C | 112 N ) 1.270 1.329 -0.059 0.856 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190717E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 33 CA | 33 CB | 33 CG ) 117.621 112.595 5.026 1.924 250.000 ( 38 HH11| 38 NH1 | 38 HH12) 114.192 120.002 -5.810 0.514 50.000 ( 56 CB | 56 CA | 56 C ) 115.687 110.109 5.577 2.369 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.197 120.002 -5.804 0.513 50.000 ( 58 HH21| 58 NH2 | 58 HH22) 114.378 120.002 -5.623 0.482 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 119.333 125.190 -5.856 0.522 50.000 ( 80 HN | 80 N | 80 CA ) 113.515 119.237 -5.722 0.499 50.000 ( 80 CB | 80 OG1 | 80 HG1 ) 102.258 109.500 -7.242 0.799 50.000 ( 90 HB | 90 CB | 90 CG1 ) 103.117 108.128 -5.011 0.382 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.918 120.002 -5.084 0.394 50.000 ( 111 C | 112 N | 112 HN ) 114.183 119.249 -5.066 0.391 50.000 ( 121 CE | 121 NZ | 121 HZ1 ) 114.568 109.469 5.099 0.396 50.000 ( 130 N | 130 CA | 130 C ) 105.156 111.140 -5.984 2.727 250.000 ( 131 N | 131 CA | 131 C ) 116.282 111.140 5.142 2.014 250.000 ( 137 CB | 137 CG | 137 HG1 ) 102.057 108.724 -6.666 0.677 50.000 ( 139 HE2 | 139 NE2 | 139 CE1 ) 119.486 125.190 -5.704 0.496 50.000 ( 148 HA | 148 CA | 148 C ) 115.227 108.991 6.235 0.592 50.000 ( 169 N | 169 CA | 169 C ) 106.138 111.140 -5.001 1.905 250.000 ( 171 N | 171 CA | 171 C ) 105.036 111.140 -6.104 2.837 250.000 ( 173 N | 173 CA | 173 C ) 105.718 111.140 -5.421 2.238 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.029 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02881 (real) X-PLOR> evaluate ($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 ( 3 CA | 3 C | 4 N | 4 CA ) -173.110 180.000 -6.890 1.446 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.874 180.000 -6.126 1.143 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 172.027 180.000 7.973 1.936 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.049 180.000 -5.951 1.079 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.362 180.000 -5.638 0.968 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 171.147 180.000 8.853 2.387 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.050 180.000 -5.950 1.078 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.358 180.000 -5.642 0.970 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.256 180.000 5.744 1.005 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.086 180.000 -6.914 1.456 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.441 180.000 -5.559 0.941 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.884 180.000 -5.116 0.797 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -173.725 180.000 -6.275 1.199 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -171.480 180.000 -8.520 2.211 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 171.963 180.000 8.037 1.968 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.667 180.000 5.333 0.866 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.568 180.000 5.432 0.899 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.334 180.000 -11.666 4.145 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.718 180.000 5.282 0.850 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.637 180.000 -5.363 0.876 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.915 180.000 5.085 0.788 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.286 180.000 -5.714 0.994 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.742 180.000 -5.258 0.842 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) 172.462 180.000 7.538 1.731 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -174.642 180.000 -5.358 0.874 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -170.740 180.000 -9.260 2.612 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) 173.584 180.000 6.416 1.254 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) -172.181 180.000 -7.819 1.863 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 173.883 180.000 6.117 1.140 100.000 0 ( 135 CA | 135 C | 136 N | 136 CA ) 173.973 180.000 6.027 1.106 100.000 0 ( 139 CA | 139 C | 140 N | 140 CA ) 174.486 180.000 5.514 0.926 100.000 0 ( 150 CA | 150 C | 151 N | 151 CA ) 173.713 180.000 6.287 1.204 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) 173.524 180.000 6.476 1.277 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 172.053 180.000 7.947 1.924 100.000 0 ( 168 CA | 168 C | 169 N | 169 CA ) 173.765 180.000 6.235 1.184 100.000 0 ( 169 CA | 169 C | 170 N | 170 CA ) -171.371 180.000 -8.629 2.268 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 167.054 180.000 12.946 5.105 100.000 0 ( 171 CA | 171 C | 172 N | 172 CA ) -171.563 180.000 -8.437 2.168 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 38 RMS deviation= 1.446 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44634 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 38.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6279 atoms have been selected out of 9073 SELRPN: 6279 atoms have been selected out of 9073 SELRPN: 6279 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9073 SELRPN: 2794 atoms have been selected out of 9073 SELRPN: 2794 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18837 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34141.338 grad(E)=2.644 E(BOND)=1087.294 E(ANGL)=188.330 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3232.884 E(ELEC)=-42592.712 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 2 ------ stepsize= 0.2188 ----------------------- | Etotal =-20950.713 grad(E)=64.932 E(BOND)=5755.105 E(ANGL)=7818.771 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3523.314 E(ELEC)=-41990.768 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-34141.528 grad(E)=2.648 E(BOND)=1085.980 E(ANGL)=187.355 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3232.725 E(ELEC)=-42590.453 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-34141.834 grad(E)=2.645 E(BOND)=1086.598 E(ANGL)=187.679 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3232.503 E(ELEC)=-42591.481 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-34142.030 grad(E)=2.651 E(BOND)=1087.802 E(ANGL)=188.328 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3232.158 E(ELEC)=-42593.183 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-34142.823 grad(E)=2.646 E(BOND)=1087.998 E(ANGL)=188.406 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3231.470 E(ELEC)=-42593.562 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-34143.222 grad(E)=2.653 E(BOND)=1088.723 E(ANGL)=188.602 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3230.654 E(ELEC)=-42594.067 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-34143.113 grad(E)=2.720 E(BOND)=1083.502 E(ANGL)=185.983 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3229.219 E(ELEC)=-42584.683 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-34143.792 grad(E)=2.656 E(BOND)=1086.023 E(ANGL)=186.987 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3229.915 E(ELEC)=-42589.582 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-34144.276 grad(E)=2.644 E(BOND)=1087.377 E(ANGL)=188.311 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3229.316 E(ELEC)=-42592.145 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-34144.287 grad(E)=2.643 E(BOND)=1087.155 E(ANGL)=188.110 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3229.389 E(ELEC)=-42591.807 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-34144.428 grad(E)=2.643 E(BOND)=1087.108 E(ANGL)=188.164 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3229.184 E(ELEC)=-42591.749 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 13 ------ stepsize= 0.0041 ----------------------- | Etotal =-34145.353 grad(E)=2.648 E(BOND)=1086.852 E(ANGL)=188.722 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3227.408 E(ELEC)=-42591.200 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 14 ------ stepsize= 0.0041 ----------------------- | Etotal =-34145.668 grad(E)=2.666 E(BOND)=1086.913 E(ANGL)=189.422 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3225.726 E(ELEC)=-42590.594 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-34145.540 grad(E)=2.708 E(BOND)=1083.093 E(ANGL)=187.226 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3222.675 E(ELEC)=-42581.400 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-34146.327 grad(E)=2.649 E(BOND)=1084.912 E(ANGL)=187.920 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3224.201 E(ELEC)=-42586.227 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-34146.633 grad(E)=2.643 E(BOND)=1085.486 E(ANGL)=187.922 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3223.663 E(ELEC)=-42586.570 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-34146.676 grad(E)=2.643 E(BOND)=1085.896 E(ANGL)=187.941 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3223.376 E(ELEC)=-42586.755 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-34146.847 grad(E)=2.643 E(BOND)=1086.941 E(ANGL)=188.245 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3223.134 E(ELEC)=-42588.032 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 20 ------ stepsize= 0.0023 ----------------------- | Etotal =-34147.160 grad(E)=2.656 E(BOND)=1091.460 E(ANGL)=189.658 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3222.160 E(ELEC)=-42593.303 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34147.725 grad(E)=2.648 E(BOND)=1091.434 E(ANGL)=187.687 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3220.817 E(ELEC)=-42590.529 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-34147.741 grad(E)=2.651 E(BOND)=1091.466 E(ANGL)=187.340 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3220.553 E(ELEC)=-42589.964 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-34148.359 grad(E)=2.646 E(BOND)=1089.841 E(ANGL)=187.179 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3219.436 E(ELEC)=-42587.680 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-34148.729 grad(E)=2.651 E(BOND)=1087.658 E(ANGL)=187.045 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3217.760 E(ELEC)=-42584.058 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 25 ------ stepsize= 0.0013 ----------------------- | Etotal =-34148.390 grad(E)=2.674 E(BOND)=1086.856 E(ANGL)=190.998 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3214.991 E(ELEC)=-42584.100 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-34149.151 grad(E)=2.643 E(BOND)=1086.946 E(ANGL)=188.582 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3216.543 E(ELEC)=-42584.088 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-34149.280 grad(E)=2.644 E(BOND)=1084.880 E(ANGL)=187.472 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3216.114 E(ELEC)=-42580.611 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-34149.285 grad(E)=2.646 E(BOND)=1084.442 E(ANGL)=187.249 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3216.022 E(ELEC)=-42579.864 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-34149.531 grad(E)=2.644 E(BOND)=1084.187 E(ANGL)=187.398 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3215.576 E(ELEC)=-42579.558 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 30 ------ stepsize= 0.0018 ----------------------- | Etotal =-34150.140 grad(E)=2.654 E(BOND)=1083.276 E(ANGL)=188.317 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3213.271 E(ELEC)=-42577.869 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-34151.119 grad(E)=2.643 E(BOND)=1083.961 E(ANGL)=188.774 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3211.048 E(ELEC)=-42577.768 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-34151.140 grad(E)=2.644 E(BOND)=1084.174 E(ANGL)=188.868 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3210.696 E(ELEC)=-42577.742 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-34150.952 grad(E)=2.672 E(BOND)=1083.464 E(ANGL)=185.895 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3210.061 E(ELEC)=-42573.236 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-34151.230 grad(E)=2.643 E(BOND)=1083.890 E(ANGL)=187.659 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3210.463 E(ELEC)=-42576.108 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-34151.363 grad(E)=2.643 E(BOND)=1085.344 E(ANGL)=187.549 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3210.306 E(ELEC)=-42577.428 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 36 ------ stepsize= 0.0032 ----------------------- | Etotal =-34152.017 grad(E)=2.647 E(BOND)=1098.848 E(ANGL)=186.624 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3208.941 E(ELEC)=-42589.296 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 37 ------ stepsize= 0.0013 ----------------------- | Etotal =-34152.743 grad(E)=2.658 E(BOND)=1096.220 E(ANGL)=188.746 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3207.091 E(ELEC)=-42587.666 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-34152.745 grad(E)=2.660 E(BOND)=1096.116 E(ANGL)=188.855 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3207.010 E(ELEC)=-42587.590 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-34153.280 grad(E)=2.650 E(BOND)=1084.320 E(ANGL)=187.516 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3204.605 E(ELEC)=-42572.586 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-34153.320 grad(E)=2.646 E(BOND)=1086.717 E(ANGL)=187.720 | | E(DIHE)=3895.381 E(IMPR)=4.751 E(VDW )=3205.095 E(ELEC)=-42575.718 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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 | ------------------------------------------------------------------------------- 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 9073 X-PLOR> vector do (refx=x) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27219 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 1180754 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 =-37269.624 grad(E)=2.303 E(BOND)=1086.717 E(ANGL)=187.720 | | E(DIHE)=779.076 E(IMPR)=4.751 E(VDW )=3205.095 E(ELEC)=-42575.718 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=35.987 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-37279.096 grad(E)=2.074 E(BOND)=1083.029 E(ANGL)=188.581 | | E(DIHE)=779.177 E(IMPR)=4.862 E(VDW )=3203.232 E(ELEC)=-42579.799 | | E(HARM)=0.007 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=35.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-37317.559 grad(E)=2.279 E(BOND)=1076.997 E(ANGL)=206.439 | | E(DIHE)=780.170 E(IMPR)=6.154 E(VDW )=3188.208 E(ELEC)=-42614.335 | | E(HARM)=0.588 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=34.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0007 ----------------------- | Etotal =-37359.487 grad(E)=2.135 E(BOND)=1063.390 E(ANGL)=234.240 | | E(DIHE)=780.045 E(IMPR)=9.683 E(VDW )=3173.996 E(ELEC)=-42658.863 | | E(HARM)=2.594 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=31.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-37360.048 grad(E)=1.888 E(BOND)=1061.277 E(ANGL)=230.495 | | E(DIHE)=780.044 E(IMPR)=9.234 E(VDW )=3175.340 E(ELEC)=-42654.283 | | E(HARM)=2.307 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-37399.268 grad(E)=1.538 E(BOND)=1054.604 E(ANGL)=240.329 | | E(DIHE)=780.455 E(IMPR)=13.326 E(VDW )=3157.039 E(ELEC)=-42681.707 | | E(HARM)=4.465 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=28.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-37405.682 grad(E)=2.152 E(BOND)=1059.927 E(ANGL)=250.353 | | E(DIHE)=780.807 E(IMPR)=16.411 E(VDW )=3146.996 E(ELEC)=-42698.172 | | E(HARM)=6.317 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=27.228 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-37429.681 grad(E)=2.399 E(BOND)=1070.394 E(ANGL)=270.056 | | E(DIHE)=781.466 E(IMPR)=26.887 E(VDW )=3119.264 E(ELEC)=-42738.924 | | E(HARM)=13.006 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=23.748 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-37436.521 grad(E)=1.515 E(BOND)=1056.936 E(ANGL)=261.322 | | E(DIHE)=781.195 E(IMPR)=23.140 E(VDW )=3127.587 E(ELEC)=-42725.870 | | E(HARM)=10.491 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=24.776 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-37457.509 grad(E)=1.183 E(BOND)=1055.569 E(ANGL)=258.635 | | E(DIHE)=781.487 E(IMPR)=26.619 E(VDW )=3120.903 E(ELEC)=-42739.846 | | E(HARM)=12.791 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=23.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-37460.715 grad(E)=1.621 E(BOND)=1060.399 E(ANGL)=258.842 | | E(DIHE)=781.685 E(IMPR)=28.783 E(VDW )=3117.365 E(ELEC)=-42747.829 | | E(HARM)=14.321 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=23.137 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-37478.245 grad(E)=1.631 E(BOND)=1063.482 E(ANGL)=260.511 | | E(DIHE)=782.844 E(IMPR)=35.299 E(VDW )=3112.127 E(ELEC)=-42776.279 | | E(HARM)=19.199 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=21.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-37479.603 grad(E)=1.248 E(BOND)=1059.558 E(ANGL)=258.991 | | E(DIHE)=782.580 E(IMPR)=33.823 E(VDW )=3113.103 E(ELEC)=-42770.229 | | E(HARM)=18.040 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=21.757 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-37495.206 grad(E)=0.998 E(BOND)=1056.264 E(ANGL)=259.466 | | E(DIHE)=782.819 E(IMPR)=36.413 E(VDW )=3114.506 E(ELEC)=-42788.330 | | E(HARM)=20.472 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=21.008 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-37498.258 grad(E)=1.422 E(BOND)=1058.643 E(ANGL)=261.434 | | E(DIHE)=783.007 E(IMPR)=38.292 E(VDW )=3115.701 E(ELEC)=-42800.630 | | E(HARM)=22.343 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=20.538 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-37511.577 grad(E)=1.513 E(BOND)=1053.485 E(ANGL)=262.775 | | E(DIHE)=783.696 E(IMPR)=42.231 E(VDW )=3121.653 E(ELEC)=-42826.654 | | E(HARM)=27.398 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=19.941 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-37512.825 grad(E)=1.122 E(BOND)=1051.861 E(ANGL)=261.637 | | E(DIHE)=783.527 E(IMPR)=41.294 E(VDW )=3120.184 E(ELEC)=-42820.795 | | E(HARM)=26.151 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=20.060 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-37525.344 grad(E)=0.874 E(BOND)=1048.651 E(ANGL)=261.998 | | E(DIHE)=783.901 E(IMPR)=42.603 E(VDW )=3121.409 E(ELEC)=-42834.730 | | E(HARM)=28.767 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=19.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-37527.692 grad(E)=1.219 E(BOND)=1050.160 E(ANGL)=263.540 | | E(DIHE)=784.167 E(IMPR)=43.543 E(VDW )=3122.412 E(ELEC)=-42843.902 | | E(HARM)=30.673 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=19.593 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-37537.448 grad(E)=1.492 E(BOND)=1055.467 E(ANGL)=267.171 | | E(DIHE)=784.947 E(IMPR)=45.821 E(VDW )=3121.130 E(ELEC)=-42870.331 | | E(HARM)=35.997 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=19.200 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-37538.829 grad(E)=1.054 E(BOND)=1051.327 E(ANGL)=265.548 | | E(DIHE)=784.733 E(IMPR)=45.189 E(VDW )=3121.364 E(ELEC)=-42863.460 | | E(HARM)=34.515 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=19.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-37550.281 grad(E)=0.819 E(BOND)=1049.202 E(ANGL)=266.872 | | E(DIHE)=785.288 E(IMPR)=46.120 E(VDW )=3117.433 E(ELEC)=-42874.271 | | E(HARM)=37.537 E(CDIH)=2.409 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-37552.339 grad(E)=1.146 E(BOND)=1050.844 E(ANGL)=268.991 | | E(DIHE)=785.655 E(IMPR)=46.782 E(VDW )=3115.110 E(ELEC)=-42881.159 | | E(HARM)=39.648 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=19.053 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-37561.158 grad(E)=1.460 E(BOND)=1053.285 E(ANGL)=277.208 | | E(DIHE)=786.532 E(IMPR)=48.109 E(VDW )=3107.084 E(ELEC)=-42899.989 | | E(HARM)=45.367 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=18.844 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-37562.285 grad(E)=1.071 E(BOND)=1050.358 E(ANGL)=274.488 | | E(DIHE)=786.300 E(IMPR)=47.738 E(VDW )=3109.028 E(ELEC)=-42895.207 | | E(HARM)=43.821 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=18.884 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-37572.519 grad(E)=0.831 E(BOND)=1048.123 E(ANGL)=277.445 | | E(DIHE)=787.046 E(IMPR)=48.814 E(VDW )=3104.184 E(ELEC)=-42906.660 | | E(HARM)=47.679 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=18.699 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-37572.814 grad(E)=0.975 E(BOND)=1048.763 E(ANGL)=278.408 | | E(DIHE)=787.201 E(IMPR)=49.051 E(VDW )=3103.270 E(ELEC)=-42908.953 | | E(HARM)=48.508 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=18.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-37580.179 grad(E)=1.002 E(BOND)=1047.311 E(ANGL)=283.259 | | E(DIHE)=788.076 E(IMPR)=50.248 E(VDW )=3099.483 E(ELEC)=-42921.715 | | E(HARM)=52.779 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=18.432 | | E(COUP)=0.000 E(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 =-37580.335 grad(E)=0.872 E(BOND)=1046.763 E(ANGL)=282.449 | | E(DIHE)=787.962 E(IMPR)=50.086 E(VDW )=3099.934 E(ELEC)=-42920.103 | | E(HARM)=52.211 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=18.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-37587.090 grad(E)=0.760 E(BOND)=1046.308 E(ANGL)=285.747 | | E(DIHE)=788.478 E(IMPR)=51.166 E(VDW )=3098.232 E(ELEC)=-42932.605 | | E(HARM)=55.281 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=18.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-37587.169 grad(E)=0.845 E(BOND)=1046.740 E(ANGL)=286.298 | | E(DIHE)=788.542 E(IMPR)=51.304 E(VDW )=3098.043 E(ELEC)=-42934.109 | | E(HARM)=55.668 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=18.179 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-37593.521 grad(E)=0.792 E(BOND)=1046.020 E(ANGL)=287.275 | | E(DIHE)=789.315 E(IMPR)=52.543 E(VDW )=3097.665 E(ELEC)=-42945.513 | | E(HARM)=58.782 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=17.992 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-37593.522 grad(E)=0.783 E(BOND)=1045.984 E(ANGL)=287.250 | | E(DIHE)=789.307 E(IMPR)=52.529 E(VDW )=3097.668 E(ELEC)=-42945.392 | | E(HARM)=58.747 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=17.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-37599.105 grad(E)=0.789 E(BOND)=1046.940 E(ANGL)=287.720 | | E(DIHE)=789.804 E(IMPR)=53.539 E(VDW )=3097.956 E(ELEC)=-42956.297 | | E(HARM)=61.318 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=17.913 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-37599.109 grad(E)=0.810 E(BOND)=1047.071 E(ANGL)=287.761 | | E(DIHE)=789.819 E(IMPR)=53.569 E(VDW )=3097.968 E(ELEC)=-42956.600 | | E(HARM)=61.393 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=17.912 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-37605.185 grad(E)=0.682 E(BOND)=1047.024 E(ANGL)=289.323 | | E(DIHE)=790.289 E(IMPR)=55.144 E(VDW )=3098.507 E(ELEC)=-42969.634 | | E(HARM)=64.180 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=17.774 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-37605.225 grad(E)=0.737 E(BOND)=1047.322 E(ANGL)=289.576 | | E(DIHE)=790.333 E(IMPR)=55.290 E(VDW )=3098.569 E(ELEC)=-42970.782 | | E(HARM)=64.440 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=17.765 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-37609.860 grad(E)=0.794 E(BOND)=1046.259 E(ANGL)=289.934 | | E(DIHE)=790.888 E(IMPR)=56.583 E(VDW )=3098.877 E(ELEC)=-42978.864 | | E(HARM)=66.946 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=17.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-37609.892 grad(E)=0.733 E(BOND)=1046.083 E(ANGL)=289.835 | | E(DIHE)=790.845 E(IMPR)=56.481 E(VDW )=3098.844 E(ELEC)=-42978.251 | | E(HARM)=66.747 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=17.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-37614.932 grad(E)=0.629 E(BOND)=1045.074 E(ANGL)=290.082 | | E(DIHE)=791.213 E(IMPR)=57.767 E(VDW )=3098.185 E(ELEC)=-42985.876 | | E(HARM)=69.011 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=17.610 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27219 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-37683.943 grad(E)=0.661 E(BOND)=1045.074 E(ANGL)=290.082 | | E(DIHE)=791.213 E(IMPR)=57.767 E(VDW )=3098.185 E(ELEC)=-42985.876 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=17.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-37683.950 grad(E)=1.310 E(BOND)=1048.366 E(ANGL)=292.580 | | E(DIHE)=791.386 E(IMPR)=58.626 E(VDW )=3096.285 E(ELEC)=-42990.682 | | E(HARM)=0.060 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=17.465 | | 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= 3 ------ stepsize= -0.0004 ----------------------- | Etotal =-37686.451 grad(E)=0.571 E(BOND)=1044.791 E(ANGL)=291.031 | | E(DIHE)=791.295 E(IMPR)=58.190 E(VDW )=3097.220 E(ELEC)=-42988.279 | | E(HARM)=0.015 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=17.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-37689.232 grad(E)=0.421 E(BOND)=1044.580 E(ANGL)=292.069 | | E(DIHE)=791.392 E(IMPR)=58.859 E(VDW )=3096.079 E(ELEC)=-42991.633 | | E(HARM)=0.058 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=17.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-37690.124 grad(E)=0.609 E(BOND)=1045.387 E(ANGL)=293.558 | | E(DIHE)=791.490 E(IMPR)=59.525 E(VDW )=3095.009 E(ELEC)=-42994.879 | | E(HARM)=0.136 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=17.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-37694.050 grad(E)=0.647 E(BOND)=1044.694 E(ANGL)=297.064 | | E(DIHE)=791.879 E(IMPR)=61.399 E(VDW )=3092.743 E(ELEC)=-43001.381 | | E(HARM)=0.418 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=17.241 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-37694.072 grad(E)=0.695 E(BOND)=1044.807 E(ANGL)=297.416 | | E(DIHE)=791.911 E(IMPR)=61.554 E(VDW )=3092.571 E(ELEC)=-43001.902 | | E(HARM)=0.449 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=17.230 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-37698.534 grad(E)=0.578 E(BOND)=1043.878 E(ANGL)=302.961 | | E(DIHE)=792.401 E(IMPR)=63.995 E(VDW )=3089.637 E(ELEC)=-43011.794 | | E(HARM)=1.006 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=17.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-37698.609 grad(E)=0.655 E(BOND)=1044.066 E(ANGL)=303.914 | | E(DIHE)=792.476 E(IMPR)=64.367 E(VDW )=3089.227 E(ELEC)=-43013.252 | | E(HARM)=1.112 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=17.090 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-37702.397 grad(E)=0.701 E(BOND)=1044.325 E(ANGL)=310.160 | | E(DIHE)=792.977 E(IMPR)=67.081 E(VDW )=3086.612 E(ELEC)=-43024.411 | | E(HARM)=2.017 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=17.062 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-37702.410 grad(E)=0.664 E(BOND)=1044.171 E(ANGL)=309.784 | | E(DIHE)=792.949 E(IMPR)=66.931 E(VDW )=3086.746 E(ELEC)=-43023.809 | | E(HARM)=1.960 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=17.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-37706.686 grad(E)=0.561 E(BOND)=1043.740 E(ANGL)=312.340 | | E(DIHE)=793.513 E(IMPR)=69.619 E(VDW )=3085.724 E(ELEC)=-43033.598 | | E(HARM)=3.095 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=17.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-37706.744 grad(E)=0.628 E(BOND)=1043.947 E(ANGL)=312.777 | | E(DIHE)=793.587 E(IMPR)=69.975 E(VDW )=3085.609 E(ELEC)=-43034.864 | | E(HARM)=3.267 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=17.012 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-37710.377 grad(E)=0.719 E(BOND)=1044.914 E(ANGL)=316.065 | | E(DIHE)=794.247 E(IMPR)=72.422 E(VDW )=3084.753 E(ELEC)=-43046.327 | | E(HARM)=4.784 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=16.939 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-37710.389 grad(E)=0.679 E(BOND)=1044.725 E(ANGL)=315.843 | | E(DIHE)=794.210 E(IMPR)=72.285 E(VDW )=3084.793 E(ELEC)=-43045.700 | | E(HARM)=4.691 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=16.943 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-37714.723 grad(E)=0.534 E(BOND)=1044.265 E(ANGL)=318.024 | | E(DIHE)=794.742 E(IMPR)=74.453 E(VDW )=3084.934 E(ELEC)=-43056.285 | | E(HARM)=6.368 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=16.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-37714.899 grad(E)=0.637 E(BOND)=1044.607 E(ANGL)=318.770 | | E(DIHE)=794.876 E(IMPR)=74.997 E(VDW )=3084.999 E(ELEC)=-43058.881 | | E(HARM)=6.832 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=16.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-37718.703 grad(E)=0.749 E(BOND)=1044.716 E(ANGL)=320.483 | | E(DIHE)=795.495 E(IMPR)=76.914 E(VDW )=3085.872 E(ELEC)=-43069.924 | | E(HARM)=8.995 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=16.643 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-37718.713 grad(E)=0.713 E(BOND)=1044.593 E(ANGL)=320.360 | | E(DIHE)=795.464 E(IMPR)=76.818 E(VDW )=3085.825 E(ELEC)=-43069.384 | | E(HARM)=8.880 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=16.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-37723.462 grad(E)=0.554 E(BOND)=1043.655 E(ANGL)=322.314 | | E(DIHE)=796.017 E(IMPR)=78.165 E(VDW )=3085.859 E(ELEC)=-43078.906 | | E(HARM)=11.210 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=16.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-37723.773 grad(E)=0.695 E(BOND)=1044.060 E(ANGL)=323.238 | | E(DIHE)=796.204 E(IMPR)=78.630 E(VDW )=3085.909 E(ELEC)=-43082.056 | | E(HARM)=12.064 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=16.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-37728.308 grad(E)=0.764 E(BOND)=1043.517 E(ANGL)=324.372 | | E(DIHE)=796.958 E(IMPR)=79.959 E(VDW )=3084.859 E(ELEC)=-43091.528 | | E(HARM)=15.508 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=16.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-37728.325 grad(E)=0.720 E(BOND)=1043.368 E(ANGL)=324.256 | | E(DIHE)=796.913 E(IMPR)=79.878 E(VDW )=3084.911 E(ELEC)=-43090.980 | | E(HARM)=15.293 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=16.286 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-37733.054 grad(E)=0.654 E(BOND)=1044.491 E(ANGL)=324.727 | | E(DIHE)=797.573 E(IMPR)=80.692 E(VDW )=3082.592 E(ELEC)=-43100.199 | | E(HARM)=18.856 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=16.194 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-37733.062 grad(E)=0.679 E(BOND)=1044.647 E(ANGL)=324.787 | | E(DIHE)=797.602 E(IMPR)=80.729 E(VDW )=3082.502 E(ELEC)=-43100.584 | | E(HARM)=19.015 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=16.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-37736.853 grad(E)=0.637 E(BOND)=1045.529 E(ANGL)=326.226 | | E(DIHE)=798.386 E(IMPR)=81.222 E(VDW )=3079.388 E(ELEC)=-43108.372 | | E(HARM)=22.573 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=16.224 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-37736.892 grad(E)=0.576 E(BOND)=1045.202 E(ANGL)=326.013 | | E(DIHE)=798.313 E(IMPR)=81.171 E(VDW )=3079.662 E(ELEC)=-43107.656 | | E(HARM)=22.227 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=16.218 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-37739.792 grad(E)=0.469 E(BOND)=1044.123 E(ANGL)=327.343 | | E(DIHE)=798.827 E(IMPR)=81.222 E(VDW )=3077.811 E(ELEC)=-43111.852 | | E(HARM)=24.563 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=16.326 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-37739.800 grad(E)=0.494 E(BOND)=1044.154 E(ANGL)=327.454 | | E(DIHE)=798.856 E(IMPR)=81.227 E(VDW )=3077.712 E(ELEC)=-43112.086 | | E(HARM)=24.699 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=16.333 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-37741.578 grad(E)=0.524 E(BOND)=1043.142 E(ANGL)=329.920 | | E(DIHE)=799.154 E(IMPR)=81.256 E(VDW )=3076.617 E(ELEC)=-43116.175 | | E(HARM)=26.451 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=16.359 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-37741.624 grad(E)=0.450 E(BOND)=1043.101 E(ANGL)=329.519 | | E(DIHE)=799.113 E(IMPR)=81.248 E(VDW )=3076.761 E(ELEC)=-43115.612 | | E(HARM)=26.202 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=16.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-37743.387 grad(E)=0.378 E(BOND)=1042.452 E(ANGL)=331.647 | | E(DIHE)=799.415 E(IMPR)=81.360 E(VDW )=3076.068 E(ELEC)=-43119.791 | | E(HARM)=27.371 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=16.339 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-37743.437 grad(E)=0.442 E(BOND)=1042.506 E(ANGL)=332.137 | | E(DIHE)=799.477 E(IMPR)=81.387 E(VDW )=3075.938 E(ELEC)=-43120.626 | | E(HARM)=27.613 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=16.337 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-37745.205 grad(E)=0.416 E(BOND)=1041.853 E(ANGL)=333.724 | | E(DIHE)=799.800 E(IMPR)=81.581 E(VDW )=3075.380 E(ELEC)=-43124.654 | | E(HARM)=28.888 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=16.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-37745.206 grad(E)=0.421 E(BOND)=1041.859 E(ANGL)=333.751 | | E(DIHE)=799.804 E(IMPR)=81.584 E(VDW )=3075.373 E(ELEC)=-43124.709 | | E(HARM)=28.906 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=16.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-37746.926 grad(E)=0.410 E(BOND)=1041.773 E(ANGL)=333.339 | | E(DIHE)=800.038 E(IMPR)=81.977 E(VDW )=3074.824 E(ELEC)=-43127.207 | | E(HARM)=29.955 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=16.331 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-37746.937 grad(E)=0.442 E(BOND)=1041.835 E(ANGL)=333.335 | | E(DIHE)=800.058 E(IMPR)=82.014 E(VDW )=3074.782 E(ELEC)=-43127.420 | | E(HARM)=30.048 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=16.330 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-37748.333 grad(E)=0.442 E(BOND)=1044.024 E(ANGL)=331.342 | | E(DIHE)=800.467 E(IMPR)=82.703 E(VDW )=3074.190 E(ELEC)=-43130.460 | | E(HARM)=31.177 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=16.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-37748.387 grad(E)=0.367 E(BOND)=1043.510 E(ANGL)=331.600 | | E(DIHE)=800.400 E(IMPR)=82.587 E(VDW )=3074.277 E(ELEC)=-43129.968 | | E(HARM)=30.986 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=16.266 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-37749.509 grad(E)=0.334 E(BOND)=1044.469 E(ANGL)=330.054 | | E(DIHE)=800.628 E(IMPR)=83.233 E(VDW )=3074.178 E(ELEC)=-43131.709 | | E(HARM)=31.589 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=16.151 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9073 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69594 0.69567 -10.11619 velocity [A/ps] : -0.00497 0.00018 -0.00055 ang. mom. [amu A/ps] : -69851.21576 3849.06794-265362.02867 kin. ener. [Kcal/mol] : 0.01359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69594 0.69567 -10.11619 velocity [A/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)=-35097.435 E(kin)=2683.663 temperature=99.231 | | Etotal =-37781.097 grad(E)=0.364 E(BOND)=1044.469 E(ANGL)=330.054 | | E(DIHE)=800.628 E(IMPR)=83.233 E(VDW )=3074.178 E(ELEC)=-43131.709 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=16.151 | | 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 1180800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-31870.570 E(kin)=2203.761 temperature=81.486 | | Etotal =-34074.331 grad(E)=16.679 E(BOND)=2038.621 E(ANGL)=1009.401 | | E(DIHE)=822.979 E(IMPR)=125.951 E(VDW )=3051.912 E(ELEC)=-41816.942 | | E(HARM)=665.782 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=22.703 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-33227.340 E(kin)=2177.191 temperature=80.503 | | Etotal =-35404.531 grad(E)=12.856 E(BOND)=1569.171 E(ANGL)=782.412 | | E(DIHE)=812.148 E(IMPR)=105.187 E(VDW )=3132.862 E(ELEC)=-42388.573 | | E(HARM)=555.412 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=22.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1033.212 E(kin)=278.794 temperature=10.309 | | Etotal =907.031 grad(E)=2.563 E(BOND)=167.565 E(ANGL)=163.009 | | E(DIHE)=6.889 E(IMPR)=11.905 E(VDW )=50.961 E(ELEC)=466.911 | | E(HARM)=233.351 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-32378.002 E(kin)=2747.748 temperature=101.600 | | Etotal =-35125.749 grad(E)=15.247 E(BOND)=1546.488 E(ANGL)=975.297 | | E(DIHE)=839.351 E(IMPR)=119.185 E(VDW )=3222.246 E(ELEC)=-42465.102 | | E(HARM)=610.173 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=21.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31999.680 E(kin)=2809.302 temperature=103.876 | | Etotal =-34808.982 grad(E)=14.673 E(BOND)=1680.042 E(ANGL)=915.494 | | E(DIHE)=833.341 E(IMPR)=126.174 E(VDW )=3127.604 E(ELEC)=-42179.647 | | E(HARM)=657.765 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=24.912 | | 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)=238.233 E(kin)=247.712 temperature=9.159 | | Etotal =356.974 grad(E)=1.940 E(BOND)=161.781 E(ANGL)=123.077 | | E(DIHE)=5.020 E(IMPR)=4.870 E(VDW )=48.745 E(ELEC)=231.510 | | E(HARM)=48.357 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.198 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32613.510 E(kin)=2493.247 temperature=92.190 | | Etotal =-35106.757 grad(E)=13.764 E(BOND)=1624.606 E(ANGL)=848.953 | | E(DIHE)=822.745 E(IMPR)=115.680 E(VDW )=3130.233 E(ELEC)=-42284.110 | | E(HARM)=606.589 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=23.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=968.983 E(kin)=411.625 temperature=15.220 | | Etotal =750.824 grad(E)=2.448 E(BOND)=173.777 E(ANGL)=159.021 | | E(DIHE)=12.191 E(IMPR)=13.887 E(VDW )=49.934 E(ELEC)=383.032 | | E(HARM)=176.110 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.662 | | 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 1181217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-32236.044 E(kin)=2763.533 temperature=102.184 | | Etotal =-34999.577 grad(E)=13.923 E(BOND)=1632.819 E(ANGL)=846.638 | | E(DIHE)=831.406 E(IMPR)=117.895 E(VDW )=3154.355 E(ELEC)=-42252.450 | | E(HARM)=630.535 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=31.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32318.374 E(kin)=2681.729 temperature=99.159 | | Etotal =-35000.103 grad(E)=14.243 E(BOND)=1663.897 E(ANGL)=876.220 | | E(DIHE)=835.093 E(IMPR)=114.092 E(VDW )=3186.112 E(ELEC)=-42330.202 | | E(HARM)=626.119 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.639 E(kin)=168.700 temperature=6.238 | | Etotal =170.284 grad(E)=1.378 E(BOND)=133.240 E(ANGL)=74.004 | | E(DIHE)=2.485 E(IMPR)=2.372 E(VDW )=21.785 E(ELEC)=64.747 | | E(HARM)=21.143 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32515.131 E(kin)=2556.074 temperature=94.513 | | Etotal =-35071.205 grad(E)=13.924 E(BOND)=1637.703 E(ANGL)=858.042 | | E(DIHE)=826.861 E(IMPR)=115.151 E(VDW )=3148.859 E(ELEC)=-42299.474 | | E(HARM)=613.099 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=23.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=804.025 E(kin)=361.023 temperature=13.349 | | Etotal =622.911 grad(E)=2.163 E(BOND)=162.460 E(ANGL)=137.293 | | E(DIHE)=11.620 E(IMPR)=11.445 E(VDW )=50.143 E(ELEC)=315.719 | | E(HARM)=144.603 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=2.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32339.352 E(kin)=2701.041 temperature=99.873 | | Etotal =-35040.393 grad(E)=14.133 E(BOND)=1623.625 E(ANGL)=881.187 | | E(DIHE)=822.484 E(IMPR)=115.849 E(VDW )=3120.014 E(ELEC)=-42239.649 | | E(HARM)=608.164 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=22.188 | | 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)=-32283.028 E(kin)=2723.110 temperature=100.689 | | Etotal =-35006.138 grad(E)=14.283 E(BOND)=1627.263 E(ANGL)=884.157 | | E(DIHE)=825.725 E(IMPR)=121.204 E(VDW )=3156.591 E(ELEC)=-42281.301 | | E(HARM)=629.858 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=24.721 | | 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)=24.795 E(kin)=114.871 temperature=4.247 | | Etotal =109.845 grad(E)=0.753 E(BOND)=106.908 E(ANGL)=39.376 | | E(DIHE)=3.116 E(IMPR)=2.578 E(VDW )=17.004 E(ELEC)=64.431 | | E(HARM)=14.713 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=2.618 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-32457.106 E(kin)=2597.833 temperature=96.057 | | Etotal =-35054.939 grad(E)=14.014 E(BOND)=1635.093 E(ANGL)=864.571 | | E(DIHE)=826.577 E(IMPR)=116.664 E(VDW )=3150.792 E(ELEC)=-42294.931 | | E(HARM)=617.289 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=23.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=703.631 E(kin)=326.012 temperature=12.055 | | Etotal =542.977 grad(E)=1.917 E(BOND)=150.574 E(ANGL)=121.047 | | E(DIHE)=10.195 E(IMPR)=10.333 E(VDW )=44.376 E(ELEC)=275.425 | | E(HARM)=125.656 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=2.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69548 0.69554 -10.11563 velocity [A/ps] : -0.00371 0.00860 0.01783 ang. mom. [amu A/ps] : 19924.59311 25376.64834 -27329.48424 kin. ener. [Kcal/mol] : 0.21996 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69548 0.69554 -10.11563 velocity [A/ps] : 0.02620 0.01812 -0.02722 ang. mom. [amu A/ps] : 26457.81228 29115.21794 197963.06793 kin. ener. [Kcal/mol] : 0.95193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69548 0.69554 -10.11563 velocity [A/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)=-30167.372 E(kin)=5481.185 temperature=202.672 | | Etotal =-35648.557 grad(E)=13.795 E(BOND)=1623.625 E(ANGL)=881.187 | | E(DIHE)=822.484 E(IMPR)=115.849 E(VDW )=3120.014 E(ELEC)=-42239.649 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=22.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-26346.465 E(kin)=4994.105 temperature=184.661 | | Etotal =-31340.570 grad(E)=22.840 E(BOND)=2814.945 E(ANGL)=1600.175 | | E(DIHE)=846.192 E(IMPR)=137.849 E(VDW )=3055.759 E(ELEC)=-41058.071 | | E(HARM)=1224.173 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=29.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27892.694 E(kin)=4778.680 temperature=176.696 | | Etotal =-32671.374 grad(E)=20.162 E(BOND)=2308.007 E(ANGL)=1385.504 | | E(DIHE)=832.026 E(IMPR)=130.357 E(VDW )=3177.580 E(ELEC)=-41607.693 | | E(HARM)=1067.289 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=27.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1265.483 E(kin)=345.887 temperature=12.789 | | Etotal =1084.304 grad(E)=1.799 E(BOND)=190.993 E(ANGL)=166.802 | | E(DIHE)=7.121 E(IMPR)=8.581 E(VDW )=110.173 E(ELEC)=510.269 | | E(HARM)=419.670 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=2.710 | | 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 1179878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-26667.462 E(kin)=5459.897 temperature=201.884 | | Etotal =-32127.359 grad(E)=22.277 E(BOND)=2457.890 E(ANGL)=1632.712 | | E(DIHE)=857.118 E(IMPR)=135.418 E(VDW )=3271.461 E(ELEC)=-41725.103 | | E(HARM)=1199.492 E(CDIH)=11.685 E(NCS )=0.000 E(NOE )=31.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26391.441 E(kin)=5476.936 temperature=202.514 | | Etotal =-31868.377 grad(E)=21.725 E(BOND)=2505.658 E(ANGL)=1532.008 | | E(DIHE)=853.292 E(IMPR)=139.537 E(VDW )=3152.388 E(ELEC)=-41299.254 | | E(HARM)=1211.783 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=27.371 | | 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)=162.254 E(kin)=201.931 temperature=7.467 | | Etotal =274.433 grad(E)=1.167 E(BOND)=159.796 E(ANGL)=112.449 | | E(DIHE)=6.231 E(IMPR)=2.582 E(VDW )=59.103 E(ELEC)=230.028 | | E(HARM)=25.581 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27142.067 E(kin)=5127.808 temperature=189.605 | | Etotal =-32269.875 grad(E)=20.943 E(BOND)=2406.832 E(ANGL)=1458.756 | | E(DIHE)=842.659 E(IMPR)=134.947 E(VDW )=3164.984 E(ELEC)=-41453.473 | | E(HARM)=1139.536 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=27.548 | | 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 100 steps ----------------------- | E(kin)+E(total)=1173.596 E(kin)=449.552 temperature=16.623 | | Etotal =886.970 grad(E)=1.706 E(BOND)=201.923 E(ANGL)=159.999 | | E(DIHE)=12.563 E(IMPR)=7.824 E(VDW )=89.299 E(ELEC)=424.767 | | E(HARM)=305.955 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=4.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-26474.851 E(kin)=5259.465 temperature=194.473 | | Etotal =-31734.316 grad(E)=22.069 E(BOND)=2531.515 E(ANGL)=1587.249 | | E(DIHE)=857.846 E(IMPR)=129.285 E(VDW )=3195.814 E(ELEC)=-41312.962 | | E(HARM)=1237.255 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=30.523 | | 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)=-26626.301 E(kin)=5370.044 temperature=198.562 | | Etotal =-31996.345 grad(E)=21.474 E(BOND)=2476.596 E(ANGL)=1506.375 | | E(DIHE)=858.234 E(IMPR)=132.464 E(VDW )=3212.093 E(ELEC)=-41446.072 | | E(HARM)=1224.973 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.116 E(kin)=150.322 temperature=5.558 | | Etotal =170.857 grad(E)=0.918 E(BOND)=133.114 E(ANGL)=81.390 | | E(DIHE)=2.269 E(IMPR)=3.849 E(VDW )=24.065 E(ELEC)=120.674 | | E(HARM)=18.314 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=1.129 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-26970.145 E(kin)=5208.553 temperature=192.591 | | Etotal =-32178.699 grad(E)=21.120 E(BOND)=2430.087 E(ANGL)=1474.629 | | E(DIHE)=847.851 E(IMPR)=134.119 E(VDW )=3180.687 E(ELEC)=-41451.006 | | E(HARM)=1168.015 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=28.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=989.272 E(kin)=394.086 temperature=14.572 | | Etotal =742.182 grad(E)=1.511 E(BOND)=184.851 E(ANGL)=140.636 | | E(DIHE)=12.683 E(IMPR)=6.864 E(VDW )=77.475 E(ELEC)=353.767 | | E(HARM)=253.258 E(CDIH)=2.491 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 | ------------------------------------------------------------------------------- NBONDS: found 1180514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26748.298 E(kin)=5724.745 temperature=211.677 | | Etotal =-32473.043 grad(E)=20.157 E(BOND)=2298.283 E(ANGL)=1417.230 | | E(DIHE)=849.200 E(IMPR)=126.905 E(VDW )=3199.223 E(ELEC)=-41585.768 | | E(HARM)=1175.932 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=33.252 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-26565.553 E(kin)=5466.247 temperature=202.119 | | Etotal =-32031.800 grad(E)=21.488 E(BOND)=2466.012 E(ANGL)=1503.380 | | E(DIHE)=854.485 E(IMPR)=132.305 E(VDW )=3243.884 E(ELEC)=-41480.037 | | E(HARM)=1207.707 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=30.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.612 E(kin)=118.760 temperature=4.391 | | Etotal =157.364 grad(E)=0.641 E(BOND)=157.939 E(ANGL)=60.139 | | E(DIHE)=2.463 E(IMPR)=2.576 E(VDW )=26.529 E(ELEC)=154.339 | | E(HARM)=14.701 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=2.691 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-26868.997 E(kin)=5272.977 temperature=194.973 | | Etotal =-32141.974 grad(E)=21.212 E(BOND)=2439.068 E(ANGL)=1481.817 | | E(DIHE)=849.509 E(IMPR)=133.666 E(VDW )=3196.486 E(ELEC)=-41458.264 | | E(HARM)=1177.938 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=28.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=875.487 E(kin)=363.943 temperature=13.457 | | Etotal =650.663 grad(E)=1.357 E(BOND)=179.181 E(ANGL)=126.067 | | E(DIHE)=11.420 E(IMPR)=6.133 E(VDW )=73.665 E(ELEC)=316.191 | | E(HARM)=220.123 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=4.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69644 0.69459 -10.11647 velocity [A/ps] : 0.00749 0.00537 0.00103 ang. mom. [amu A/ps] : 191634.80180 174932.55778 160478.59031 kin. ener. [Kcal/mol] : 0.04659 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69644 0.69459 -10.11647 velocity [A/ps] : -0.01281 -0.02552 0.02748 ang. mom. [amu A/ps] : 324954.44986 -52336.00164 511575.52670 kin. ener. [Kcal/mol] : 0.85115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69644 0.69459 -10.11647 velocity [A/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)=-25553.553 E(kin)=8095.422 temperature=299.335 | | Etotal =-33648.975 grad(E)=19.691 E(BOND)=2298.283 E(ANGL)=1417.230 | | E(DIHE)=849.200 E(IMPR)=126.905 E(VDW )=3199.223 E(ELEC)=-41585.768 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=33.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20414.266 E(kin)=7747.593 temperature=286.474 | | Etotal =-28161.859 grad(E)=27.621 E(BOND)=3693.399 E(ANGL)=2190.841 | | E(DIHE)=877.727 E(IMPR)=168.949 E(VDW )=3068.825 E(ELEC)=-40135.356 | | E(HARM)=1907.949 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=47.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22563.205 E(kin)=7266.771 temperature=268.695 | | Etotal =-29829.977 grad(E)=25.132 E(BOND)=3061.475 E(ANGL)=1951.801 | | E(DIHE)=859.914 E(IMPR)=147.523 E(VDW )=3187.466 E(ELEC)=-40708.810 | | E(HARM)=1621.320 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=38.359 | | 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)=1719.044 E(kin)=424.844 temperature=15.709 | | Etotal =1503.027 grad(E)=1.757 E(BOND)=260.690 E(ANGL)=221.246 | | E(DIHE)=6.844 E(IMPR)=14.764 E(VDW )=130.966 E(ELEC)=597.625 | | E(HARM)=659.833 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=3.753 | | 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 1179770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20885.398 E(kin)=8161.167 temperature=301.766 | | Etotal =-29046.566 grad(E)=27.426 E(BOND)=3321.208 E(ANGL)=2259.513 | | E(DIHE)=870.696 E(IMPR)=159.014 E(VDW )=3296.749 E(ELEC)=-40754.628 | | E(HARM)=1747.232 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=38.628 | | 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)=-20535.126 E(kin)=8204.695 temperature=303.376 | | Etotal =-28739.821 grad(E)=26.858 E(BOND)=3336.913 E(ANGL)=2172.696 | | E(DIHE)=874.267 E(IMPR)=170.657 E(VDW )=3214.105 E(ELEC)=-40347.509 | | E(HARM)=1790.521 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=35.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.569 E(kin)=209.269 temperature=7.738 | | Etotal =316.710 grad(E)=1.007 E(BOND)=199.388 E(ANGL)=110.562 | | E(DIHE)=2.769 E(IMPR)=5.077 E(VDW )=57.933 E(ELEC)=264.622 | | E(HARM)=29.037 E(CDIH)=4.063 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)=-21549.166 E(kin)=7735.733 temperature=286.035 | | Etotal =-29284.899 grad(E)=25.995 E(BOND)=3199.194 E(ANGL)=2062.249 | | E(DIHE)=867.090 E(IMPR)=159.090 E(VDW )=3200.785 E(ELEC)=-40528.160 | | E(HARM)=1705.921 E(CDIH)=11.993 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1589.903 E(kin)=576.254 temperature=21.307 | | Etotal =1215.239 grad(E)=1.672 E(BOND)=269.860 E(ANGL)=206.846 | | E(DIHE)=8.875 E(IMPR)=15.990 E(VDW )=102.135 E(ELEC)=496.210 | | E(HARM)=474.625 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=4.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20727.314 E(kin)=8050.132 temperature=297.660 | | Etotal =-28777.446 grad(E)=26.827 E(BOND)=3217.311 E(ANGL)=2138.908 | | E(DIHE)=870.453 E(IMPR)=151.530 E(VDW )=3264.394 E(ELEC)=-40305.414 | | E(HARM)=1834.196 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=38.596 | | 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)=-20902.427 E(kin)=8082.494 temperature=298.857 | | Etotal =-28984.921 grad(E)=26.511 E(BOND)=3270.705 E(ANGL)=2104.660 | | E(DIHE)=870.143 E(IMPR)=157.077 E(VDW )=3243.758 E(ELEC)=-40471.963 | | E(HARM)=1787.334 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=40.203 | | 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)=101.087 E(kin)=166.205 temperature=6.146 | | Etotal =203.448 grad(E)=0.846 E(BOND)=172.388 E(ANGL)=95.626 | | E(DIHE)=0.880 E(IMPR)=3.853 E(VDW )=24.769 E(ELEC)=119.733 | | E(HARM)=61.034 E(CDIH)=2.467 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21333.586 E(kin)=7851.320 temperature=290.309 | | Etotal =-29184.906 grad(E)=26.167 E(BOND)=3223.031 E(ANGL)=2076.386 | | E(DIHE)=868.108 E(IMPR)=158.419 E(VDW )=3215.110 E(ELEC)=-40509.427 | | E(HARM)=1733.058 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=38.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1334.747 E(kin)=507.255 temperature=18.756 | | Etotal =1009.124 grad(E)=1.470 E(BOND)=244.114 E(ANGL)=178.806 | | E(DIHE)=7.405 E(IMPR)=13.278 E(VDW )=87.002 E(ELEC)=411.862 | | E(HARM)=391.016 E(CDIH)=3.372 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 1180142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20985.535 E(kin)=8570.097 temperature=316.887 | | Etotal =-29555.632 grad(E)=24.954 E(BOND)=2996.252 E(ANGL)=1906.079 | | E(DIHE)=863.922 E(IMPR)=150.141 E(VDW )=3261.095 E(ELEC)=-40518.804 | | E(HARM)=1742.160 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=31.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20832.474 E(kin)=8167.905 temperature=302.015 | | Etotal =-29000.379 grad(E)=26.541 E(BOND)=3267.112 E(ANGL)=2125.367 | | E(DIHE)=868.791 E(IMPR)=162.639 E(VDW )=3241.543 E(ELEC)=-40513.376 | | E(HARM)=1793.813 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=41.083 | | 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 50 steps ----------------------- | E(kin)+E(total)=79.086 E(kin)=136.727 temperature=5.056 | | Etotal =167.477 grad(E)=0.743 E(BOND)=176.836 E(ANGL)=84.473 | | E(DIHE)=2.090 E(IMPR)=7.150 E(VDW )=15.863 E(ELEC)=154.919 | | E(HARM)=14.585 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21208.308 E(kin)=7930.466 temperature=293.236 | | Etotal =-29138.774 grad(E)=26.260 E(BOND)=3234.051 E(ANGL)=2088.631 | | E(DIHE)=868.279 E(IMPR)=159.474 E(VDW )=3221.718 E(ELEC)=-40510.414 | | E(HARM)=1748.247 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=38.791 | | 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)=1176.779 E(kin)=465.238 temperature=17.203 | | Etotal =881.559 grad(E)=1.336 E(BOND)=229.948 E(ANGL)=161.902 | | E(DIHE)=6.504 E(IMPR)=12.180 E(VDW )=76.622 E(ELEC)=365.001 | | E(HARM)=339.729 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69676 0.69863 -10.11670 velocity [A/ps] : 0.02868 0.01979 -0.01781 ang. mom. [amu A/ps] : -88617.93791-214556.47255 79994.44936 kin. ener. [Kcal/mol] : 0.83030 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69676 0.69863 -10.11670 velocity [A/ps] : 0.02517 0.01927 0.02603 ang. mom. [amu A/ps] : 469150.38552-362509.14715 492900.25220 kin. ener. [Kcal/mol] : 0.91218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69676 0.69863 -10.11670 velocity [A/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)=-20393.792 E(kin)=10903.999 temperature=403.185 | | Etotal =-31297.792 grad(E)=24.435 E(BOND)=2996.252 E(ANGL)=1906.079 | | E(DIHE)=863.922 E(IMPR)=150.141 E(VDW )=3261.095 E(ELEC)=-40518.804 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=31.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14581.583 E(kin)=10374.528 temperature=383.607 | | Etotal =-24956.110 grad(E)=32.079 E(BOND)=4499.673 E(ANGL)=2817.325 | | E(DIHE)=891.826 E(IMPR)=190.975 E(VDW )=3049.024 E(ELEC)=-39048.627 | | E(HARM)=2596.696 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=37.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17066.178 E(kin)=9857.517 temperature=364.490 | | Etotal =-26923.695 grad(E)=29.709 E(BOND)=3894.632 E(ANGL)=2553.010 | | E(DIHE)=883.993 E(IMPR)=174.966 E(VDW )=3256.120 E(ELEC)=-39837.427 | | E(HARM)=2097.144 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=39.760 | | 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)=1959.573 E(kin)=476.006 temperature=17.601 | | Etotal =1745.322 grad(E)=1.724 E(BOND)=295.579 E(ANGL)=239.414 | | E(DIHE)=7.444 E(IMPR)=12.754 E(VDW )=168.769 E(ELEC)=608.007 | | E(HARM)=879.562 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15028.941 E(kin)=10890.002 temperature=402.667 | | Etotal =-25918.943 grad(E)=32.012 E(BOND)=4133.574 E(ANGL)=2829.275 | | E(DIHE)=886.713 E(IMPR)=187.831 E(VDW )=3259.184 E(ELEC)=-39600.772 | | E(HARM)=2328.004 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=43.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14632.757 E(kin)=10907.465 temperature=403.313 | | Etotal =-25540.222 grad(E)=31.544 E(BOND)=4234.372 E(ANGL)=2792.622 | | E(DIHE)=891.351 E(IMPR)=191.630 E(VDW )=3145.892 E(ELEC)=-39206.279 | | E(HARM)=2354.818 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=38.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.458 E(kin)=211.507 temperature=7.821 | | Etotal =322.727 grad(E)=0.846 E(BOND)=210.583 E(ANGL)=123.077 | | E(DIHE)=4.339 E(IMPR)=8.674 E(VDW )=67.402 E(ELEC)=300.891 | | E(HARM)=74.170 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15849.467 E(kin)=10382.491 temperature=383.901 | | Etotal =-26231.958 grad(E)=30.627 E(BOND)=4064.502 E(ANGL)=2672.816 | | E(DIHE)=887.672 E(IMPR)=183.298 E(VDW )=3201.006 E(ELEC)=-39521.853 | | E(HARM)=2225.981 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=39.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1849.123 E(kin)=641.293 temperature=23.712 | | Etotal =1433.056 grad(E)=1.639 E(BOND)=307.753 E(ANGL)=224.916 | | E(DIHE)=7.117 E(IMPR)=13.725 E(VDW )=139.823 E(ELEC)=574.187 | | E(HARM)=637.310 E(CDIH)=3.902 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 | ------------------------------------------------------------------------------- NBONDS: found 1178005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15005.640 E(kin)=10604.778 temperature=392.121 | | Etotal =-25610.418 grad(E)=31.634 E(BOND)=4087.992 E(ANGL)=2735.850 | | E(DIHE)=883.535 E(IMPR)=173.825 E(VDW )=3200.880 E(ELEC)=-39141.362 | | E(HARM)=2386.617 E(CDIH)=22.767 E(NCS )=0.000 E(NOE )=39.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15117.963 E(kin)=10803.835 temperature=399.481 | | Etotal =-25921.798 grad(E)=31.150 E(BOND)=4143.588 E(ANGL)=2735.595 | | E(DIHE)=882.906 E(IMPR)=173.439 E(VDW )=3264.438 E(ELEC)=-39548.667 | | E(HARM)=2368.147 E(CDIH)=16.990 E(NCS )=0.000 E(NOE )=41.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.503 E(kin)=178.095 temperature=6.585 | | Etotal =188.773 grad(E)=0.812 E(BOND)=168.322 E(ANGL)=112.156 | | E(DIHE)=3.273 E(IMPR)=7.741 E(VDW )=20.756 E(ELEC)=154.273 | | E(HARM)=20.411 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=3.389 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15605.633 E(kin)=10522.939 temperature=389.095 | | Etotal =-26128.572 grad(E)=30.801 E(BOND)=4090.864 E(ANGL)=2693.742 | | E(DIHE)=886.083 E(IMPR)=180.012 E(VDW )=3222.150 E(ELEC)=-39530.791 | | E(HARM)=2273.370 E(CDIH)=15.877 E(NCS )=0.000 E(NOE )=40.123 | | 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 150 steps ----------------------- | E(kin)+E(total)=1548.956 E(kin)=569.381 temperature=21.053 | | Etotal =1184.211 grad(E)=1.439 E(BOND)=271.984 E(ANGL)=196.961 | | E(DIHE)=6.511 E(IMPR)=12.929 E(VDW )=118.623 E(ELEC)=477.375 | | E(HARM)=524.792 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=5.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1178854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15112.981 E(kin)=11343.501 temperature=419.436 | | Etotal =-26456.481 grad(E)=29.700 E(BOND)=3889.307 E(ANGL)=2550.451 | | E(DIHE)=890.943 E(IMPR)=177.810 E(VDW )=3209.648 E(ELEC)=-39518.088 | | E(HARM)=2274.890 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=50.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14938.457 E(kin)=10852.646 temperature=401.286 | | Etotal =-25791.103 grad(E)=31.232 E(BOND)=4162.813 E(ANGL)=2750.506 | | E(DIHE)=881.537 E(IMPR)=181.131 E(VDW )=3239.178 E(ELEC)=-39467.691 | | E(HARM)=2401.994 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=42.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.856 E(kin)=173.150 temperature=6.402 | | Etotal =198.238 grad(E)=0.777 E(BOND)=181.265 E(ANGL)=100.433 | | E(DIHE)=4.396 E(IMPR)=4.464 E(VDW )=28.453 E(ELEC)=157.801 | | E(HARM)=42.444 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=9.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15438.839 E(kin)=10605.366 temperature=392.142 | | Etotal =-26044.204 grad(E)=30.909 E(BOND)=4108.851 E(ANGL)=2707.933 | | E(DIHE)=884.947 E(IMPR)=180.291 E(VDW )=3226.407 E(ELEC)=-39515.016 | | E(HARM)=2305.526 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=40.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1372.456 E(kin)=520.599 temperature=19.250 | | Etotal =1040.646 grad(E)=1.319 E(BOND)=254.296 E(ANGL)=179.502 | | E(DIHE)=6.364 E(IMPR)=11.428 E(VDW )=103.973 E(ELEC)=421.767 | | E(HARM)=458.375 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=6.472 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69770 0.70050 -10.11778 velocity [A/ps] : 0.01581 -0.00624 -0.02254 ang. mom. [amu A/ps] : -60536.84395-146919.64149 51697.02870 kin. ener. [Kcal/mol] : 0.43194 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3506 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69770 0.70050 -10.11778 velocity [A/ps] : 0.01179 -0.01717 0.03774 ang. mom. [amu A/ps] : 69170.53890 26989.52419 661588.79295 kin. ener. [Kcal/mol] : 1.00727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69770 0.70050 -10.11778 velocity [A/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)=-15349.689 E(kin)=13381.682 temperature=494.799 | | Etotal =-28731.371 grad(E)=29.128 E(BOND)=3889.307 E(ANGL)=2550.451 | | E(DIHE)=890.943 E(IMPR)=177.810 E(VDW )=3209.648 E(ELEC)=-39518.088 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=50.580 | | 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 1178642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8792.510 E(kin)=13064.884 temperature=483.085 | | Etotal =-21857.394 grad(E)=35.463 E(BOND)=5196.191 E(ANGL)=3355.196 | | E(DIHE)=899.421 E(IMPR)=220.475 E(VDW )=2792.114 E(ELEC)=-37672.329 | | E(HARM)=3272.868 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=58.364 | | 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)=-11713.449 E(kin)=12438.292 temperature=459.916 | | Etotal =-24151.741 grad(E)=33.169 E(BOND)=4641.973 E(ANGL)=3090.437 | | E(DIHE)=891.716 E(IMPR)=193.417 E(VDW )=3143.598 E(ELEC)=-38743.472 | | E(HARM)=2560.333 E(CDIH)=17.369 E(NCS )=0.000 E(NOE )=52.888 | | 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)=2201.293 E(kin)=473.134 temperature=17.495 | | Etotal =2014.466 grad(E)=1.529 E(BOND)=291.773 E(ANGL)=243.542 | | E(DIHE)=7.353 E(IMPR)=16.352 E(VDW )=234.483 E(ELEC)=678.020 | | E(HARM)=1099.345 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=2.713 | | 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 1176914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9053.602 E(kin)=13647.801 temperature=504.639 | | Etotal =-22701.403 grad(E)=35.427 E(BOND)=5074.032 E(ANGL)=3371.054 | | E(DIHE)=906.396 E(IMPR)=213.540 E(VDW )=3209.970 E(ELEC)=-38374.948 | | E(HARM)=2821.495 E(CDIH)=23.146 E(NCS )=0.000 E(NOE )=53.912 | | 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)=-8670.468 E(kin)=13582.699 temperature=502.232 | | Etotal =-22253.167 grad(E)=35.222 E(BOND)=5046.243 E(ANGL)=3422.991 | | E(DIHE)=903.436 E(IMPR)=220.669 E(VDW )=3002.786 E(ELEC)=-37871.304 | | E(HARM)=2951.672 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=52.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.631 E(kin)=210.271 temperature=7.775 | | Etotal =328.951 grad(E)=0.472 E(BOND)=152.108 E(ANGL)=73.400 | | E(DIHE)=3.024 E(IMPR)=6.232 E(VDW )=123.201 E(ELEC)=282.738 | | E(HARM)=141.810 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=9.213 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10191.958 E(kin)=13010.495 temperature=481.074 | | Etotal =-23202.454 grad(E)=34.195 E(BOND)=4844.108 E(ANGL)=3256.714 | | E(DIHE)=897.576 E(IMPR)=207.043 E(VDW )=3073.192 E(ELEC)=-38307.388 | | E(HARM)=2756.002 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=52.683 | | 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 100 steps ----------------------- | E(kin)+E(total)=2181.782 E(kin)=679.303 temperature=25.118 | | Etotal =1727.509 grad(E)=1.528 E(BOND)=308.209 E(ANGL)=244.945 | | E(DIHE)=8.120 E(IMPR)=18.406 E(VDW )=200.094 E(ELEC)=678.229 | | E(HARM)=807.850 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=6.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1176651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9049.510 E(kin)=13430.340 temperature=496.598 | | Etotal =-22479.850 grad(E)=35.296 E(BOND)=5008.687 E(ANGL)=3373.514 | | E(DIHE)=912.296 E(IMPR)=215.906 E(VDW )=3185.117 E(ELEC)=-38207.484 | | E(HARM)=2976.501 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=45.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9130.244 E(kin)=13515.123 temperature=499.733 | | Etotal =-22645.367 grad(E)=34.899 E(BOND)=4971.072 E(ANGL)=3359.987 | | E(DIHE)=913.986 E(IMPR)=216.820 E(VDW )=3202.013 E(ELEC)=-38281.928 | | E(HARM)=2904.516 E(CDIH)=19.464 E(NCS )=0.000 E(NOE )=48.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.358 E(kin)=134.222 temperature=4.963 | | Etotal =142.564 grad(E)=0.408 E(BOND)=148.045 E(ANGL)=72.184 | | E(DIHE)=3.967 E(IMPR)=6.154 E(VDW )=51.237 E(ELEC)=133.910 | | E(HARM)=47.709 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=9.853 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9838.054 E(kin)=13178.704 temperature=487.294 | | Etotal =-23016.758 grad(E)=34.430 E(BOND)=4886.429 E(ANGL)=3291.138 | | E(DIHE)=903.046 E(IMPR)=210.302 E(VDW )=3116.132 E(ELEC)=-38298.901 | | E(HARM)=2805.507 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=51.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1850.708 E(kin)=608.464 temperature=22.498 | | Etotal =1437.103 grad(E)=1.312 E(BOND)=272.427 E(ANGL)=210.014 | | E(DIHE)=10.443 E(IMPR)=16.116 E(VDW )=176.789 E(ELEC)=559.271 | | E(HARM)=663.883 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9304.811 E(kin)=13995.224 temperature=517.485 | | Etotal =-23300.035 grad(E)=33.842 E(BOND)=4637.872 E(ANGL)=3252.620 | | E(DIHE)=894.839 E(IMPR)=216.630 E(VDW )=3181.645 E(ELEC)=-38265.566 | | E(HARM)=2713.344 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=50.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9066.472 E(kin)=13576.092 temperature=501.988 | | Etotal =-22642.564 grad(E)=34.882 E(BOND)=5008.280 E(ANGL)=3360.554 | | E(DIHE)=913.531 E(IMPR)=218.033 E(VDW )=3217.349 E(ELEC)=-38342.576 | | E(HARM)=2910.441 E(CDIH)=21.295 E(NCS )=0.000 E(NOE )=50.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.805 E(kin)=145.669 temperature=5.386 | | Etotal =203.731 grad(E)=0.412 E(BOND)=136.474 E(ANGL)=65.315 | | E(DIHE)=8.188 E(IMPR)=2.780 E(VDW )=47.205 E(ELEC)=85.005 | | E(HARM)=87.065 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=9.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9645.158 E(kin)=13278.051 temperature=490.967 | | Etotal =-22923.210 grad(E)=34.543 E(BOND)=4916.892 E(ANGL)=3308.492 | | E(DIHE)=905.667 E(IMPR)=212.235 E(VDW )=3141.436 E(ELEC)=-38309.820 | | E(HARM)=2831.740 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=51.149 | | 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 200 steps ----------------------- | E(kin)+E(total)=1637.914 E(kin)=559.093 temperature=20.673 | | Etotal =1259.198 grad(E)=1.171 E(BOND)=251.202 E(ANGL)=187.214 | | E(DIHE)=10.916 E(IMPR)=14.420 E(VDW )=160.993 E(ELEC)=486.572 | | E(HARM)=578.373 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=8.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00804 -0.03975 0.01843 ang. mom. [amu A/ps] :-462662.28510-358551.76313-240013.98922 kin. ener. [Kcal/mol] : 1.07589 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: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.03859 0.01165 -0.03090 ang. mom. [amu A/ps] : 211220.15859-270097.48918-372438.75965 kin. ener. [Kcal/mol] : 1.39855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 1176879 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)=-10726.907 E(kin)=13496.795 temperature=499.056 | | Etotal =-24223.701 grad(E)=33.369 E(BOND)=4637.872 E(ANGL)=3252.620 | | E(DIHE)=2684.517 E(IMPR)=216.630 E(VDW )=3181.645 E(ELEC)=-38265.566 | | E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=50.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8634.748 E(kin)=13122.309 temperature=485.209 | | Etotal =-21757.057 grad(E)=35.127 E(BOND)=5012.012 E(ANGL)=3710.026 | | E(DIHE)=2501.585 E(IMPR)=242.055 E(VDW )=2544.084 E(ELEC)=-35841.575 | | E(HARM)=0.000 E(CDIH)=30.702 E(NCS )=0.000 E(NOE )=44.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9648.148 E(kin)=13256.072 temperature=490.155 | | Etotal =-22904.219 grad(E)=34.281 E(BOND)=4855.045 E(ANGL)=3485.720 | | E(DIHE)=2572.766 E(IMPR)=232.501 E(VDW )=3166.465 E(ELEC)=-37292.988 | | E(HARM)=0.000 E(CDIH)=24.236 E(NCS )=0.000 E(NOE )=52.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=701.879 E(kin)=158.954 temperature=5.877 | | Etotal =706.046 grad(E)=0.485 E(BOND)=136.816 E(ANGL)=119.703 | | E(DIHE)=46.099 E(IMPR)=6.861 E(VDW )=283.556 E(ELEC)=785.154 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=6.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7168.778 E(kin)=13404.961 temperature=495.660 | | Etotal =-20573.739 grad(E)=35.945 E(BOND)=4952.348 E(ANGL)=3939.182 | | E(DIHE)=2574.037 E(IMPR)=277.937 E(VDW )=1412.009 E(ELEC)=-33806.297 | | E(HARM)=0.000 E(CDIH)=24.572 E(NCS )=0.000 E(NOE )=52.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7852.288 E(kin)=13350.852 temperature=493.659 | | Etotal =-21203.140 grad(E)=35.342 E(BOND)=5003.204 E(ANGL)=3739.584 | | E(DIHE)=2519.615 E(IMPR)=269.134 E(VDW )=1872.709 E(ELEC)=-34685.197 | | E(HARM)=0.000 E(CDIH)=23.504 E(NCS )=0.000 E(NOE )=54.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=385.777 E(kin)=97.881 temperature=3.619 | | Etotal =388.823 grad(E)=0.342 E(BOND)=110.790 E(ANGL)=77.490 | | E(DIHE)=22.125 E(IMPR)=9.972 E(VDW )=330.689 E(ELEC)=596.575 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=5.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8750.218 E(kin)=13303.462 temperature=491.907 | | Etotal =-22053.680 grad(E)=34.812 E(BOND)=4929.125 E(ANGL)=3612.652 | | E(DIHE)=2546.191 E(IMPR)=250.817 E(VDW )=2519.587 E(ELEC)=-35989.093 | | E(HARM)=0.000 E(CDIH)=23.870 E(NCS )=0.000 E(NOE )=53.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1061.606 E(kin)=140.247 temperature=5.186 | | Etotal =1023.846 grad(E)=0.676 E(BOND)=144.860 E(ANGL)=162.106 | | E(DIHE)=44.873 E(IMPR)=20.218 E(VDW )=716.471 E(ELEC)=1478.624 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=6.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6607.695 E(kin)=13459.498 temperature=497.676 | | Etotal =-20067.194 grad(E)=36.647 E(BOND)=5093.389 E(ANGL)=4063.579 | | E(DIHE)=2515.454 E(IMPR)=304.361 E(VDW )=1038.113 E(ELEC)=-33181.699 | | E(HARM)=0.000 E(CDIH)=26.889 E(NCS )=0.000 E(NOE )=72.721 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6847.498 E(kin)=13458.508 temperature=497.640 | | Etotal =-20306.006 grad(E)=35.979 E(BOND)=5093.373 E(ANGL)=3912.273 | | E(DIHE)=2543.550 E(IMPR)=292.708 E(VDW )=1202.047 E(ELEC)=-33442.775 | | E(HARM)=0.000 E(CDIH)=24.599 E(NCS )=0.000 E(NOE )=68.219 | | 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)=161.435 E(kin)=105.130 temperature=3.887 | | Etotal =176.253 grad(E)=0.323 E(BOND)=99.164 E(ANGL)=72.323 | | E(DIHE)=15.899 E(IMPR)=11.631 E(VDW )=100.151 E(ELEC)=195.269 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=9.417 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8115.978 E(kin)=13355.144 temperature=493.818 | | Etotal =-21471.122 grad(E)=35.201 E(BOND)=4983.874 E(ANGL)=3712.525 | | E(DIHE)=2545.311 E(IMPR)=264.781 E(VDW )=2080.407 E(ELEC)=-35140.320 | | E(HARM)=0.000 E(CDIH)=24.113 E(NCS )=0.000 E(NOE )=58.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1250.818 E(kin)=148.792 temperature=5.502 | | Etotal =1178.110 grad(E)=0.801 E(BOND)=152.520 E(ANGL)=198.020 | | E(DIHE)=37.792 E(IMPR)=26.600 E(VDW )=855.174 E(ELEC)=1706.192 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=10.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1143858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6443.120 E(kin)=13452.922 temperature=497.433 | | Etotal =-19896.042 grad(E)=36.169 E(BOND)=5064.603 E(ANGL)=3918.838 | | E(DIHE)=2528.964 E(IMPR)=302.309 E(VDW )=1150.127 E(ELEC)=-32938.839 | | E(HARM)=0.000 E(CDIH)=20.653 E(NCS )=0.000 E(NOE )=57.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6590.372 E(kin)=13502.055 temperature=499.250 | | Etotal =-20092.426 grad(E)=36.073 E(BOND)=5102.421 E(ANGL)=3932.813 | | E(DIHE)=2515.805 E(IMPR)=300.621 E(VDW )=1055.343 E(ELEC)=-33086.466 | | E(HARM)=0.000 E(CDIH)=25.485 E(NCS )=0.000 E(NOE )=61.551 | | 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)=71.580 E(kin)=112.361 temperature=4.155 | | Etotal =142.844 grad(E)=0.462 E(BOND)=91.021 E(ANGL)=77.432 | | E(DIHE)=10.419 E(IMPR)=4.544 E(VDW )=36.502 E(ELEC)=112.880 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=8.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7734.576 E(kin)=13391.872 temperature=495.176 | | Etotal =-21126.448 grad(E)=35.419 E(BOND)=5013.511 E(ANGL)=3767.597 | | E(DIHE)=2537.934 E(IMPR)=273.741 E(VDW )=1824.141 E(ELEC)=-34626.857 | | E(HARM)=0.000 E(CDIH)=24.456 E(NCS )=0.000 E(NOE )=59.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1269.288 E(kin)=154.296 temperature=5.705 | | Etotal =1184.254 grad(E)=0.823 E(BOND)=148.839 E(ANGL)=200.017 | | E(DIHE)=35.518 E(IMPR)=27.869 E(VDW )=863.621 E(ELEC)=1725.526 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=9.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6292.712 E(kin)=13576.932 temperature=502.019 | | Etotal =-19869.645 grad(E)=35.904 E(BOND)=5158.846 E(ANGL)=3922.598 | | E(DIHE)=2540.718 E(IMPR)=306.526 E(VDW )=1143.969 E(ELEC)=-33031.411 | | E(HARM)=0.000 E(CDIH)=23.613 E(NCS )=0.000 E(NOE )=65.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6318.200 E(kin)=13504.343 temperature=499.335 | | Etotal =-19822.542 grad(E)=36.229 E(BOND)=5156.278 E(ANGL)=3970.916 | | E(DIHE)=2540.258 E(IMPR)=296.346 E(VDW )=1157.184 E(ELEC)=-33035.796 | | E(HARM)=0.000 E(CDIH)=26.023 E(NCS )=0.000 E(NOE )=66.249 | | 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)=30.487 E(kin)=96.317 temperature=3.561 | | Etotal =91.617 grad(E)=0.409 E(BOND)=73.641 E(ANGL)=78.603 | | E(DIHE)=12.732 E(IMPR)=6.579 E(VDW )=23.823 E(ELEC)=56.457 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=12.726 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-7451.301 E(kin)=13414.366 temperature=496.008 | | Etotal =-20865.667 grad(E)=35.581 E(BOND)=5042.064 E(ANGL)=3808.261 | | E(DIHE)=2538.399 E(IMPR)=278.262 E(VDW )=1690.750 E(ELEC)=-34308.645 | | E(HARM)=0.000 E(CDIH)=24.769 E(NCS )=0.000 E(NOE )=60.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1268.873 E(kin)=151.411 temperature=5.599 | | Etotal =1181.386 grad(E)=0.825 E(BOND)=148.554 E(ANGL)=199.638 | | E(DIHE)=32.288 E(IMPR)=26.679 E(VDW )=817.288 E(ELEC)=1669.618 | | E(HARM)=0.000 E(CDIH)=6.062 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 1122335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6266.295 E(kin)=13512.943 temperature=499.653 | | Etotal =-19779.238 grad(E)=35.841 E(BOND)=5267.486 E(ANGL)=3921.585 | | E(DIHE)=2515.795 E(IMPR)=302.260 E(VDW )=1149.892 E(ELEC)=-33007.470 | | E(HARM)=0.000 E(CDIH)=15.637 E(NCS )=0.000 E(NOE )=55.576 | | 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)=-6292.962 E(kin)=13518.993 temperature=499.876 | | Etotal =-19811.955 grad(E)=36.173 E(BOND)=5127.909 E(ANGL)=3986.508 | | E(DIHE)=2529.533 E(IMPR)=298.312 E(VDW )=1095.952 E(ELEC)=-32934.839 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=61.149 | | 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)=55.504 E(kin)=105.822 temperature=3.913 | | Etotal =119.167 grad(E)=0.437 E(BOND)=72.689 E(ANGL)=76.603 | | E(DIHE)=8.470 E(IMPR)=8.977 E(VDW )=57.241 E(ELEC)=53.052 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=6.422 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-7258.244 E(kin)=13431.804 temperature=496.652 | | Etotal =-20690.048 grad(E)=35.679 E(BOND)=5056.372 E(ANGL)=3837.969 | | E(DIHE)=2536.921 E(IMPR)=281.604 E(VDW )=1591.617 E(ELEC)=-34079.677 | | E(HARM)=0.000 E(CDIH)=24.561 E(NCS )=0.000 E(NOE )=60.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1236.352 E(kin)=149.970 temperature=5.545 | | Etotal =1148.754 grad(E)=0.805 E(BOND)=142.458 E(ANGL)=196.478 | | E(DIHE)=29.860 E(IMPR)=25.737 E(VDW )=778.663 E(ELEC)=1607.986 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=10.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1117120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6197.411 E(kin)=13637.327 temperature=504.252 | | Etotal =-19834.738 grad(E)=35.748 E(BOND)=5094.346 E(ANGL)=3964.072 | | E(DIHE)=2509.470 E(IMPR)=313.940 E(VDW )=1131.575 E(ELEC)=-32934.531 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=65.633 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6274.665 E(kin)=13516.327 temperature=499.778 | | Etotal =-19790.993 grad(E)=36.130 E(BOND)=5120.907 E(ANGL)=4000.883 | | E(DIHE)=2522.707 E(IMPR)=322.287 E(VDW )=1204.791 E(ELEC)=-33046.920 | | E(HARM)=0.000 E(CDIH)=23.415 E(NCS )=0.000 E(NOE )=60.937 | | 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)=36.667 E(kin)=82.859 temperature=3.064 | | Etotal =90.570 grad(E)=0.278 E(BOND)=61.796 E(ANGL)=69.651 | | E(DIHE)=11.807 E(IMPR)=10.419 E(VDW )=43.897 E(ELEC)=74.402 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7117.733 E(kin)=13443.879 temperature=497.099 | | Etotal =-20561.612 grad(E)=35.744 E(BOND)=5065.591 E(ANGL)=3861.242 | | E(DIHE)=2534.891 E(IMPR)=287.416 E(VDW )=1536.356 E(ELEC)=-33932.140 | | E(HARM)=0.000 E(CDIH)=24.397 E(NCS )=0.000 E(NOE )=60.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1195.346 E(kin)=145.374 temperature=5.375 | | Etotal =1109.624 grad(E)=0.769 E(BOND)=135.833 E(ANGL)=192.436 | | E(DIHE)=28.441 E(IMPR)=28.035 E(VDW )=733.687 E(ELEC)=1532.201 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=9.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1115341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6257.103 E(kin)=13472.089 temperature=498.142 | | Etotal =-19729.192 grad(E)=35.843 E(BOND)=5214.263 E(ANGL)=3841.543 | | E(DIHE)=2536.983 E(IMPR)=287.740 E(VDW )=1241.707 E(ELEC)=-32937.386 | | E(HARM)=0.000 E(CDIH)=24.772 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6171.623 E(kin)=13525.892 temperature=500.131 | | Etotal =-19697.515 grad(E)=36.146 E(BOND)=5127.153 E(ANGL)=3977.426 | | E(DIHE)=2527.222 E(IMPR)=304.612 E(VDW )=1156.262 E(ELEC)=-32880.584 | | E(HARM)=0.000 E(CDIH)=23.976 E(NCS )=0.000 E(NOE )=66.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.472 E(kin)=78.789 temperature=2.913 | | Etotal =96.139 grad(E)=0.306 E(BOND)=72.826 E(ANGL)=66.388 | | E(DIHE)=10.840 E(IMPR)=10.951 E(VDW )=30.423 E(ELEC)=48.079 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=4.597 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-6999.469 E(kin)=13454.130 temperature=497.478 | | Etotal =-20453.600 grad(E)=35.794 E(BOND)=5073.286 E(ANGL)=3875.765 | | E(DIHE)=2533.932 E(IMPR)=289.565 E(VDW )=1488.844 E(ELEC)=-33800.696 | | E(HARM)=0.000 E(CDIH)=24.345 E(NCS )=0.000 E(NOE )=61.358 | | 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 400 steps ----------------------- | E(kin)+E(total)=1161.264 E(kin)=141.434 temperature=5.230 | | Etotal =1077.116 grad(E)=0.739 E(BOND)=131.232 E(ANGL)=185.553 | | E(DIHE)=26.998 E(IMPR)=27.112 E(VDW )=697.802 E(ELEC)=1474.929 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=9.381 | | 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 1114006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6134.162 E(kin)=13558.970 temperature=501.355 | | Etotal =-19693.132 grad(E)=36.110 E(BOND)=5211.121 E(ANGL)=3944.375 | | E(DIHE)=2511.790 E(IMPR)=316.629 E(VDW )=1124.115 E(ELEC)=-32899.989 | | E(HARM)=0.000 E(CDIH)=28.123 E(NCS )=0.000 E(NOE )=70.704 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6188.138 E(kin)=13511.394 temperature=499.595 | | Etotal =-19699.532 grad(E)=36.126 E(BOND)=5094.825 E(ANGL)=3995.250 | | E(DIHE)=2524.545 E(IMPR)=315.222 E(VDW )=1194.751 E(ELEC)=-32913.801 | | E(HARM)=0.000 E(CDIH)=25.331 E(NCS )=0.000 E(NOE )=64.345 | | 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)=30.737 E(kin)=72.252 temperature=2.672 | | Etotal =75.394 grad(E)=0.230 E(BOND)=61.201 E(ANGL)=54.849 | | E(DIHE)=13.787 E(IMPR)=9.960 E(VDW )=32.379 E(ELEC)=58.384 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=8.453 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-6909.321 E(kin)=13460.493 temperature=497.713 | | Etotal =-20369.814 grad(E)=35.831 E(BOND)=5075.680 E(ANGL)=3889.041 | | E(DIHE)=2532.889 E(IMPR)=292.416 E(VDW )=1456.167 E(ELEC)=-33702.152 | | E(HARM)=0.000 E(CDIH)=24.454 E(NCS )=0.000 E(NOE )=61.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1124.196 E(kin)=136.693 temperature=5.054 | | Etotal =1043.102 grad(E)=0.709 E(BOND)=125.580 E(ANGL)=179.858 | | E(DIHE)=26.034 E(IMPR)=27.007 E(VDW )=664.442 E(ELEC)=1418.369 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6087.683 E(kin)=13469.859 temperature=498.060 | | Etotal =-19557.542 grad(E)=36.165 E(BOND)=5192.159 E(ANGL)=4027.224 | | E(DIHE)=2486.027 E(IMPR)=307.226 E(VDW )=1339.488 E(ELEC)=-32995.616 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=62.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6111.281 E(kin)=13514.069 temperature=499.694 | | Etotal =-19625.350 grad(E)=36.137 E(BOND)=5118.155 E(ANGL)=3987.321 | | E(DIHE)=2499.769 E(IMPR)=327.703 E(VDW )=1257.502 E(ELEC)=-32901.475 | | E(HARM)=0.000 E(CDIH)=23.398 E(NCS )=0.000 E(NOE )=62.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.655 E(kin)=58.310 temperature=2.156 | | Etotal =66.646 grad(E)=0.198 E(BOND)=48.828 E(ANGL)=63.547 | | E(DIHE)=18.679 E(IMPR)=9.607 E(VDW )=49.288 E(ELEC)=50.183 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-6829.517 E(kin)=13465.851 temperature=497.911 | | Etotal =-20295.368 grad(E)=35.862 E(BOND)=5079.927 E(ANGL)=3898.869 | | E(DIHE)=2529.577 E(IMPR)=295.945 E(VDW )=1436.301 E(ELEC)=-33622.084 | | E(HARM)=0.000 E(CDIH)=24.349 E(NCS )=0.000 E(NOE )=61.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1093.105 E(kin)=131.965 temperature=4.880 | | Etotal =1014.682 grad(E)=0.682 E(BOND)=120.806 E(ANGL)=174.319 | | E(DIHE)=27.269 E(IMPR)=27.888 E(VDW )=633.348 E(ELEC)=1366.946 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6104.838 E(kin)=13540.059 temperature=500.655 | | Etotal =-19644.897 grad(E)=36.330 E(BOND)=5102.101 E(ANGL)=3985.177 | | E(DIHE)=2510.691 E(IMPR)=308.381 E(VDW )=1271.762 E(ELEC)=-32926.668 | | E(HARM)=0.000 E(CDIH)=38.195 E(NCS )=0.000 E(NOE )=65.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6103.098 E(kin)=13528.815 temperature=500.239 | | Etotal =-19631.913 grad(E)=36.085 E(BOND)=5081.485 E(ANGL)=3981.641 | | E(DIHE)=2500.340 E(IMPR)=313.555 E(VDW )=1342.401 E(ELEC)=-32938.229 | | E(HARM)=0.000 E(CDIH)=26.817 E(NCS )=0.000 E(NOE )=60.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.153 E(kin)=67.202 temperature=2.485 | | Etotal =69.419 grad(E)=0.233 E(BOND)=56.318 E(ANGL)=55.911 | | E(DIHE)=9.796 E(IMPR)=6.198 E(VDW )=40.377 E(ELEC)=41.611 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=10.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-6763.479 E(kin)=13471.575 temperature=498.123 | | Etotal =-20235.054 grad(E)=35.882 E(BOND)=5080.069 E(ANGL)=3906.394 | | E(DIHE)=2526.919 E(IMPR)=297.546 E(VDW )=1427.764 E(ELEC)=-33559.916 | | E(HARM)=0.000 E(CDIH)=24.573 E(NCS )=0.000 E(NOE )=61.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1062.982 E(kin)=128.724 temperature=4.760 | | Etotal =986.305 grad(E)=0.657 E(BOND)=116.429 E(ANGL)=168.745 | | E(DIHE)=27.484 E(IMPR)=27.133 E(VDW )=604.599 E(ELEC)=1318.136 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=9.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1114205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6020.911 E(kin)=13468.411 temperature=498.006 | | Etotal =-19489.321 grad(E)=36.231 E(BOND)=5119.724 E(ANGL)=3996.091 | | E(DIHE)=2528.368 E(IMPR)=300.744 E(VDW )=1167.684 E(ELEC)=-32686.729 | | E(HARM)=0.000 E(CDIH)=27.250 E(NCS )=0.000 E(NOE )=57.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6082.974 E(kin)=13509.060 temperature=499.509 | | Etotal =-19592.034 grad(E)=36.097 E(BOND)=5086.500 E(ANGL)=3977.299 | | E(DIHE)=2515.181 E(IMPR)=295.649 E(VDW )=1213.461 E(ELEC)=-32762.776 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=58.792 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.741 E(kin)=65.452 temperature=2.420 | | Etotal =77.730 grad(E)=0.216 E(BOND)=64.016 E(ANGL)=46.614 | | E(DIHE)=13.281 E(IMPR)=8.284 E(VDW )=26.972 E(ELEC)=71.863 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=2.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-6706.771 E(kin)=13474.698 temperature=498.238 | | Etotal =-20181.469 grad(E)=35.900 E(BOND)=5080.605 E(ANGL)=3912.303 | | E(DIHE)=2525.941 E(IMPR)=297.388 E(VDW )=1409.906 E(ELEC)=-33493.487 | | E(HARM)=0.000 E(CDIH)=24.514 E(NCS )=0.000 E(NOE )=61.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=1035.028 E(kin)=125.113 temperature=4.626 | | Etotal =961.155 grad(E)=0.635 E(BOND)=113.008 E(ANGL)=163.301 | | E(DIHE)=26.789 E(IMPR)=26.093 E(VDW )=581.934 E(ELEC)=1281.273 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=8.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1114433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-5923.252 E(kin)=13420.661 temperature=496.240 | | Etotal =-19343.914 grad(E)=36.505 E(BOND)=5067.518 E(ANGL)=4054.903 | | E(DIHE)=2530.216 E(IMPR)=286.635 E(VDW )=1126.263 E(ELEC)=-32483.087 | | E(HARM)=0.000 E(CDIH)=18.163 E(NCS )=0.000 E(NOE )=55.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6008.918 E(kin)=13510.625 temperature=499.567 | | Etotal =-19519.543 grad(E)=36.130 E(BOND)=5086.920 E(ANGL)=3972.982 | | E(DIHE)=2516.670 E(IMPR)=307.282 E(VDW )=1117.683 E(ELEC)=-32602.533 | | E(HARM)=0.000 E(CDIH)=23.307 E(NCS )=0.000 E(NOE )=58.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.393 E(kin)=62.770 temperature=2.321 | | Etotal =74.928 grad(E)=0.194 E(BOND)=62.134 E(ANGL)=54.080 | | E(DIHE)=7.534 E(IMPR)=10.343 E(VDW )=29.393 E(ELEC)=58.148 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=5.386 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-6653.090 E(kin)=13477.462 temperature=498.341 | | Etotal =-20130.552 grad(E)=35.918 E(BOND)=5081.090 E(ANGL)=3916.970 | | E(DIHE)=2525.228 E(IMPR)=298.149 E(VDW )=1387.427 E(ELEC)=-33424.952 | | E(HARM)=0.000 E(CDIH)=24.421 E(NCS )=0.000 E(NOE )=61.116 | | 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 650 steps ----------------------- | E(kin)+E(total)=1011.700 E(kin)=121.836 temperature=4.505 | | Etotal =940.372 grad(E)=0.615 E(BOND)=109.947 E(ANGL)=158.437 | | E(DIHE)=25.940 E(IMPR)=25.370 E(VDW )=564.560 E(ELEC)=1253.796 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=8.700 | | 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 1115625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-5805.376 E(kin)=13404.650 temperature=495.648 | | Etotal =-19210.026 grad(E)=36.661 E(BOND)=5145.275 E(ANGL)=4105.233 | | E(DIHE)=2508.609 E(IMPR)=346.156 E(VDW )=1087.149 E(ELEC)=-32485.795 | | E(HARM)=0.000 E(CDIH)=29.154 E(NCS )=0.000 E(NOE )=54.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5841.080 E(kin)=13508.382 temperature=499.484 | | Etotal =-19349.462 grad(E)=36.219 E(BOND)=5097.751 E(ANGL)=4011.047 | | E(DIHE)=2529.839 E(IMPR)=318.615 E(VDW )=1184.939 E(ELEC)=-32574.847 | | E(HARM)=0.000 E(CDIH)=22.517 E(NCS )=0.000 E(NOE )=60.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.680 E(kin)=68.404 temperature=2.529 | | Etotal =72.452 grad(E)=0.240 E(BOND)=62.343 E(ANGL)=53.733 | | E(DIHE)=13.648 E(IMPR)=13.153 E(VDW )=56.523 E(ELEC)=64.091 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6595.089 E(kin)=13479.671 temperature=498.422 | | Etotal =-20074.759 grad(E)=35.939 E(BOND)=5082.280 E(ANGL)=3923.690 | | E(DIHE)=2525.557 E(IMPR)=299.611 E(VDW )=1372.964 E(ELEC)=-33364.231 | | E(HARM)=0.000 E(CDIH)=24.285 E(NCS )=0.000 E(NOE )=61.084 | | 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 700 steps ----------------------- | E(kin)+E(total)=997.124 E(kin)=119.085 temperature=4.403 | | Etotal =928.426 grad(E)=0.601 E(BOND)=107.335 E(ANGL)=155.250 | | E(DIHE)=25.289 E(IMPR)=25.255 E(VDW )=546.726 E(ELEC)=1227.984 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=8.550 | | 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 1117095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-5946.502 E(kin)=13478.217 temperature=498.369 | | Etotal =-19424.719 grad(E)=36.208 E(BOND)=5041.934 E(ANGL)=4045.541 | | E(DIHE)=2457.624 E(IMPR)=324.869 E(VDW )=1190.611 E(ELEC)=-32588.019 | | E(HARM)=0.000 E(CDIH)=17.961 E(NCS )=0.000 E(NOE )=84.760 | | 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)=-5908.732 E(kin)=13540.518 temperature=500.672 | | Etotal =-19449.249 grad(E)=36.173 E(BOND)=5079.098 E(ANGL)=4009.920 | | E(DIHE)=2496.017 E(IMPR)=327.382 E(VDW )=1157.787 E(ELEC)=-32603.298 | | E(HARM)=0.000 E(CDIH)=22.349 E(NCS )=0.000 E(NOE )=61.497 | | 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)=86.260 E(kin)=65.365 temperature=2.417 | | Etotal =98.787 grad(E)=0.231 E(BOND)=67.528 E(ANGL)=54.625 | | E(DIHE)=20.620 E(IMPR)=8.786 E(VDW )=38.385 E(ELEC)=90.506 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=9.268 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-6549.332 E(kin)=13483.727 temperature=498.572 | | Etotal =-20033.059 grad(E)=35.955 E(BOND)=5082.068 E(ANGL)=3929.439 | | E(DIHE)=2523.588 E(IMPR)=301.462 E(VDW )=1358.619 E(ELEC)=-33313.502 | | E(HARM)=0.000 E(CDIH)=24.156 E(NCS )=0.000 E(NOE )=61.112 | | 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 750 steps ----------------------- | E(kin)+E(total)=978.663 E(kin)=117.265 temperature=4.336 | | Etotal =910.772 grad(E)=0.587 E(BOND)=105.154 E(ANGL)=152.175 | | E(DIHE)=26.068 E(IMPR)=25.464 E(VDW )=531.000 E(ELEC)=1201.661 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=8.600 | | 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 1117169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-5937.210 E(kin)=13472.175 temperature=498.145 | | Etotal =-19409.386 grad(E)=36.298 E(BOND)=5060.501 E(ANGL)=4018.481 | | E(DIHE)=2500.641 E(IMPR)=322.616 E(VDW )=1251.326 E(ELEC)=-32637.593 | | E(HARM)=0.000 E(CDIH)=19.405 E(NCS )=0.000 E(NOE )=55.237 | | 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)=-5945.636 E(kin)=13521.242 temperature=499.959 | | Etotal =-19466.878 grad(E)=36.174 E(BOND)=5097.397 E(ANGL)=3987.613 | | E(DIHE)=2492.048 E(IMPR)=334.804 E(VDW )=1256.816 E(ELEC)=-32722.035 | | E(HARM)=0.000 E(CDIH)=25.749 E(NCS )=0.000 E(NOE )=60.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.069 E(kin)=47.106 temperature=1.742 | | Etotal =52.985 grad(E)=0.149 E(BOND)=46.290 E(ANGL)=43.215 | | E(DIHE)=10.523 E(IMPR)=4.724 E(VDW )=31.498 E(ELEC)=55.280 | | E(HARM)=0.000 E(CDIH)=6.856 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 800 steps ----------------------------- | E(kin)+E(total)=-6511.601 E(kin)=13486.072 temperature=498.659 | | Etotal =-19997.672 grad(E)=35.968 E(BOND)=5083.026 E(ANGL)=3933.075 | | E(DIHE)=2521.617 E(IMPR)=303.546 E(VDW )=1352.256 E(ELEC)=-33276.535 | | E(HARM)=0.000 E(CDIH)=24.255 E(NCS )=0.000 E(NOE )=61.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=958.817 E(kin)=114.511 temperature=4.234 | | Etotal =892.536 grad(E)=0.572 E(BOND)=102.538 E(ANGL)=148.408 | | E(DIHE)=26.501 E(IMPR)=25.970 E(VDW )=514.789 E(ELEC)=1172.360 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=8.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-5960.013 E(kin)=13482.555 temperature=498.529 | | Etotal =-19442.568 grad(E)=36.106 E(BOND)=5006.822 E(ANGL)=3949.498 | | E(DIHE)=2519.712 E(IMPR)=320.579 E(VDW )=1283.324 E(ELEC)=-32603.343 | | E(HARM)=0.000 E(CDIH)=25.635 E(NCS )=0.000 E(NOE )=55.205 | | 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)=-5946.721 E(kin)=13524.780 temperature=500.090 | | Etotal =-19471.501 grad(E)=36.123 E(BOND)=5076.180 E(ANGL)=3933.802 | | E(DIHE)=2508.568 E(IMPR)=320.788 E(VDW )=1206.570 E(ELEC)=-32594.943 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=56.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.077 E(kin)=57.044 temperature=2.109 | | Etotal =65.878 grad(E)=0.182 E(BOND)=42.035 E(ANGL)=46.249 | | E(DIHE)=6.629 E(IMPR)=5.861 E(VDW )=46.929 E(ELEC)=49.648 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=2.501 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-6478.372 E(kin)=13488.349 temperature=498.743 | | Etotal =-19966.721 grad(E)=35.978 E(BOND)=5082.624 E(ANGL)=3933.117 | | E(DIHE)=2520.849 E(IMPR)=304.560 E(VDW )=1343.686 E(ELEC)=-33236.441 | | E(HARM)=0.000 E(CDIH)=24.062 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=939.685 E(kin)=112.320 temperature=4.153 | | Etotal =874.839 grad(E)=0.558 E(BOND)=100.010 E(ANGL)=144.413 | | E(DIHE)=25.942 E(IMPR)=25.558 E(VDW )=500.723 E(ELEC)=1148.671 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=8.328 | | 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 1117081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-5904.294 E(kin)=13557.754 temperature=501.310 | | Etotal =-19462.048 grad(E)=36.141 E(BOND)=5058.754 E(ANGL)=3907.158 | | E(DIHE)=2513.188 E(IMPR)=295.738 E(VDW )=1187.800 E(ELEC)=-32494.414 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=52.069 | | 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)=-5887.685 E(kin)=13517.339 temperature=499.815 | | Etotal =-19405.023 grad(E)=36.116 E(BOND)=5072.688 E(ANGL)=3948.743 | | E(DIHE)=2500.332 E(IMPR)=313.670 E(VDW )=1179.974 E(ELEC)=-32501.305 | | E(HARM)=0.000 E(CDIH)=22.078 E(NCS )=0.000 E(NOE )=58.795 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.081 E(kin)=55.447 temperature=2.050 | | Etotal =56.396 grad(E)=0.141 E(BOND)=54.494 E(ANGL)=39.528 | | E(DIHE)=15.910 E(IMPR)=11.974 E(VDW )=45.593 E(ELEC)=82.647 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=4.932 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-6445.556 E(kin)=13489.959 temperature=498.803 | | Etotal =-19935.516 grad(E)=35.985 E(BOND)=5082.072 E(ANGL)=3933.986 | | E(DIHE)=2519.709 E(IMPR)=305.066 E(VDW )=1334.591 E(ELEC)=-33195.600 | | E(HARM)=0.000 E(CDIH)=23.952 E(NCS )=0.000 E(NOE )=60.710 | | 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 900 steps ----------------------- | E(kin)+E(total)=923.210 E(kin)=110.136 temperature=4.072 | | Etotal =859.974 grad(E)=0.544 E(BOND)=98.064 E(ANGL)=140.699 | | E(DIHE)=25.918 E(IMPR)=25.085 E(VDW )=488.176 E(ELEC)=1129.105 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=8.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6067.326 E(kin)=13586.496 temperature=502.372 | | Etotal =-19653.822 grad(E)=35.661 E(BOND)=4990.454 E(ANGL)=3865.426 | | E(DIHE)=2478.623 E(IMPR)=313.117 E(VDW )=1105.968 E(ELEC)=-32497.035 | | E(HARM)=0.000 E(CDIH)=23.944 E(NCS )=0.000 E(NOE )=65.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5964.946 E(kin)=13541.795 temperature=500.719 | | Etotal =-19506.741 grad(E)=36.048 E(BOND)=5064.050 E(ANGL)=3910.611 | | E(DIHE)=2505.461 E(IMPR)=311.129 E(VDW )=1156.839 E(ELEC)=-32537.435 | | E(HARM)=0.000 E(CDIH)=22.716 E(NCS )=0.000 E(NOE )=59.888 | | 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)=43.789 E(kin)=65.353 temperature=2.416 | | Etotal =80.369 grad(E)=0.185 E(BOND)=56.017 E(ANGL)=54.330 | | E(DIHE)=12.847 E(IMPR)=6.432 E(VDW )=33.952 E(ELEC)=51.208 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=8.988 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-6420.261 E(kin)=13492.687 temperature=498.904 | | Etotal =-19912.949 grad(E)=35.989 E(BOND)=5081.123 E(ANGL)=3932.755 | | E(DIHE)=2518.959 E(IMPR)=305.385 E(VDW )=1325.236 E(ELEC)=-33160.960 | | E(HARM)=0.000 E(CDIH)=23.887 E(NCS )=0.000 E(NOE )=60.666 | | 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 950 steps ----------------------- | E(kin)+E(total)=905.028 E(kin)=108.859 temperature=4.025 | | Etotal =842.697 grad(E)=0.531 E(BOND)=96.394 E(ANGL)=137.611 | | E(DIHE)=25.597 E(IMPR)=24.498 E(VDW )=476.874 E(ELEC)=1108.835 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=8.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6032.427 E(kin)=13568.405 temperature=501.703 | | Etotal =-19600.832 grad(E)=35.866 E(BOND)=5102.812 E(ANGL)=3851.441 | | E(DIHE)=2488.474 E(IMPR)=331.699 E(VDW )=1245.032 E(ELEC)=-32708.660 | | E(HARM)=0.000 E(CDIH)=30.693 E(NCS )=0.000 E(NOE )=57.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5986.106 E(kin)=13518.536 temperature=499.859 | | Etotal =-19504.641 grad(E)=36.004 E(BOND)=5054.396 E(ANGL)=3921.715 | | E(DIHE)=2483.885 E(IMPR)=316.378 E(VDW )=1201.136 E(ELEC)=-32568.876 | | E(HARM)=0.000 E(CDIH)=24.527 E(NCS )=0.000 E(NOE )=62.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.769 E(kin)=68.950 temperature=2.550 | | Etotal =75.969 grad(E)=0.192 E(BOND)=55.910 E(ANGL)=50.509 | | E(DIHE)=9.211 E(IMPR)=6.252 E(VDW )=35.651 E(ELEC)=78.857 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=4.856 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-6398.553 E(kin)=13493.980 temperature=498.951 | | Etotal =-19892.533 grad(E)=35.989 E(BOND)=5079.787 E(ANGL)=3932.203 | | E(DIHE)=2517.206 E(IMPR)=305.935 E(VDW )=1319.031 E(ELEC)=-33131.356 | | E(HARM)=0.000 E(CDIH)=23.919 E(NCS )=0.000 E(NOE )=60.743 | | 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 1000 steps ----------------------- | E(kin)+E(total)=887.234 E(kin)=107.364 temperature=3.970 | | Etotal =826.341 grad(E)=0.520 E(BOND)=94.960 E(ANGL)=134.623 | | E(DIHE)=26.175 E(IMPR)=24.038 E(VDW )=465.654 E(ELEC)=1088.578 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=8.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6064.972 E(kin)=13531.456 temperature=500.337 | | Etotal =-19596.427 grad(E)=35.771 E(BOND)=5025.754 E(ANGL)=3909.660 | | E(DIHE)=2476.527 E(IMPR)=327.515 E(VDW )=1264.763 E(ELEC)=-32665.044 | | E(HARM)=0.000 E(CDIH)=18.542 E(NCS )=0.000 E(NOE )=45.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6097.445 E(kin)=13524.505 temperature=500.080 | | Etotal =-19621.951 grad(E)=35.945 E(BOND)=5057.925 E(ANGL)=3895.113 | | E(DIHE)=2479.471 E(IMPR)=323.890 E(VDW )=1217.778 E(ELEC)=-32675.597 | | E(HARM)=0.000 E(CDIH)=23.061 E(NCS )=0.000 E(NOE )=56.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.288 E(kin)=58.899 temperature=2.178 | | Etotal =66.983 grad(E)=0.228 E(BOND)=66.726 E(ANGL)=56.906 | | E(DIHE)=11.148 E(IMPR)=6.033 E(VDW )=57.268 E(ELEC)=52.919 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=10.741 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-6384.215 E(kin)=13495.433 temperature=499.005 | | Etotal =-19879.648 grad(E)=35.987 E(BOND)=5078.746 E(ANGL)=3930.437 | | E(DIHE)=2515.409 E(IMPR)=306.790 E(VDW )=1314.209 E(ELEC)=-33109.653 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=60.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=868.261 E(kin)=105.762 temperature=3.911 | | Etotal =808.614 grad(E)=0.510 E(BOND)=93.924 E(ANGL)=132.200 | | E(DIHE)=26.889 E(IMPR)=23.805 E(VDW )=455.115 E(ELEC)=1066.831 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=8.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6095.417 E(kin)=13582.587 temperature=502.228 | | Etotal =-19678.004 grad(E)=35.965 E(BOND)=5068.484 E(ANGL)=3918.197 | | E(DIHE)=2476.709 E(IMPR)=313.913 E(VDW )=1189.047 E(ELEC)=-32728.247 | | E(HARM)=0.000 E(CDIH)=27.879 E(NCS )=0.000 E(NOE )=56.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6043.662 E(kin)=13530.111 temperature=500.287 | | Etotal =-19573.773 grad(E)=35.929 E(BOND)=5028.879 E(ANGL)=3922.745 | | E(DIHE)=2485.844 E(IMPR)=322.090 E(VDW )=1183.471 E(ELEC)=-32601.461 | | E(HARM)=0.000 E(CDIH)=26.133 E(NCS )=0.000 E(NOE )=58.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.299 E(kin)=63.885 temperature=2.362 | | Etotal =69.991 grad(E)=0.262 E(BOND)=69.955 E(ANGL)=55.864 | | E(DIHE)=9.757 E(IMPR)=7.061 E(VDW )=65.519 E(ELEC)=62.353 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6368.735 E(kin)=13497.010 temperature=499.063 | | Etotal =-19865.745 grad(E)=35.985 E(BOND)=5076.479 E(ANGL)=3930.087 | | E(DIHE)=2514.065 E(IMPR)=307.485 E(VDW )=1308.266 E(ELEC)=-33086.554 | | E(HARM)=0.000 E(CDIH)=23.980 E(NCS )=0.000 E(NOE )=60.445 | | 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 1100 steps ----------------------- | E(kin)+E(total)=851.268 E(kin)=104.474 temperature=3.863 | | Etotal =792.728 grad(E)=0.501 E(BOND)=93.547 E(ANGL)=129.719 | | E(DIHE)=27.063 E(IMPR)=23.523 E(VDW )=445.703 E(ELEC)=1047.748 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=8.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6117.067 E(kin)=13509.580 temperature=499.528 | | Etotal =-19626.647 grad(E)=36.085 E(BOND)=4904.299 E(ANGL)=4100.314 | | E(DIHE)=2533.553 E(IMPR)=307.811 E(VDW )=1286.632 E(ELEC)=-32846.027 | | E(HARM)=0.000 E(CDIH)=22.034 E(NCS )=0.000 E(NOE )=64.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6131.943 E(kin)=13524.133 temperature=500.066 | | Etotal =-19656.076 grad(E)=35.831 E(BOND)=5010.170 E(ANGL)=3919.292 | | E(DIHE)=2506.282 E(IMPR)=329.745 E(VDW )=1270.041 E(ELEC)=-32782.967 | | E(HARM)=0.000 E(CDIH)=25.497 E(NCS )=0.000 E(NOE )=65.863 | | 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)=19.760 E(kin)=61.443 temperature=2.272 | | Etotal =62.652 grad(E)=0.230 E(BOND)=51.392 E(ANGL)=68.215 | | E(DIHE)=15.918 E(IMPR)=12.634 E(VDW )=36.100 E(ELEC)=52.449 | | E(HARM)=0.000 E(CDIH)=4.909 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6358.440 E(kin)=13498.189 temperature=499.107 | | Etotal =-19856.629 grad(E)=35.978 E(BOND)=5073.596 E(ANGL)=3929.618 | | E(DIHE)=2513.726 E(IMPR)=308.453 E(VDW )=1306.605 E(ELEC)=-33073.354 | | E(HARM)=0.000 E(CDIH)=24.046 E(NCS )=0.000 E(NOE )=60.681 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=833.966 E(kin)=103.127 temperature=3.813 | | Etotal =776.592 grad(E)=0.494 E(BOND)=93.103 E(ANGL)=127.681 | | E(DIHE)=26.722 E(IMPR)=23.597 E(VDW )=436.041 E(ELEC)=1026.645 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=8.341 | | 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 1119174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6013.467 E(kin)=13410.920 temperature=495.880 | | Etotal =-19424.386 grad(E)=35.875 E(BOND)=4927.988 E(ANGL)=3987.031 | | E(DIHE)=2515.267 E(IMPR)=319.567 E(VDW )=1164.811 E(ELEC)=-32424.733 | | E(HARM)=0.000 E(CDIH)=32.253 E(NCS )=0.000 E(NOE )=53.429 | | 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)=-6116.580 E(kin)=13504.989 temperature=499.359 | | Etotal =-19621.569 grad(E)=35.812 E(BOND)=5016.190 E(ANGL)=3892.693 | | E(DIHE)=2519.445 E(IMPR)=319.309 E(VDW )=1250.591 E(ELEC)=-32704.008 | | E(HARM)=0.000 E(CDIH)=23.385 E(NCS )=0.000 E(NOE )=60.826 | | 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)=32.350 E(kin)=55.723 temperature=2.060 | | Etotal =76.422 grad(E)=0.187 E(BOND)=61.027 E(ANGL)=59.967 | | E(DIHE)=6.314 E(IMPR)=7.197 E(VDW )=70.837 E(ELEC)=161.554 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6348.362 E(kin)=13498.472 temperature=499.118 | | Etotal =-19846.835 grad(E)=35.971 E(BOND)=5071.204 E(ANGL)=3928.080 | | E(DIHE)=2513.965 E(IMPR)=308.906 E(VDW )=1304.271 E(ELEC)=-33057.965 | | E(HARM)=0.000 E(CDIH)=24.019 E(NCS )=0.000 E(NOE )=60.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=817.863 E(kin)=101.603 temperature=3.757 | | Etotal =761.850 grad(E)=0.486 E(BOND)=92.703 E(ANGL)=125.808 | | E(DIHE)=26.216 E(IMPR)=23.248 E(VDW )=427.252 E(ELEC)=1008.275 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=8.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6021.896 E(kin)=13583.389 temperature=502.257 | | Etotal =-19605.284 grad(E)=35.887 E(BOND)=5012.187 E(ANGL)=3815.459 | | E(DIHE)=2476.662 E(IMPR)=311.102 E(VDW )=1231.156 E(ELEC)=-32528.956 | | E(HARM)=0.000 E(CDIH)=22.477 E(NCS )=0.000 E(NOE )=54.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5958.667 E(kin)=13529.389 temperature=500.261 | | Etotal =-19488.056 grad(E)=35.875 E(BOND)=5012.828 E(ANGL)=3907.491 | | E(DIHE)=2488.739 E(IMPR)=324.039 E(VDW )=1197.737 E(ELEC)=-32500.741 | | E(HARM)=0.000 E(CDIH)=23.365 E(NCS )=0.000 E(NOE )=58.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.709 E(kin)=76.253 temperature=2.820 | | Etotal =93.923 grad(E)=0.142 E(BOND)=67.078 E(ANGL)=59.190 | | E(DIHE)=14.869 E(IMPR)=7.475 E(VDW )=33.530 E(ELEC)=38.573 | | E(HARM)=0.000 E(CDIH)=7.892 E(NCS )=0.000 E(NOE )=5.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6332.775 E(kin)=13499.709 temperature=499.163 | | Etotal =-19832.484 grad(E)=35.967 E(BOND)=5068.869 E(ANGL)=3927.256 | | E(DIHE)=2512.956 E(IMPR)=309.511 E(VDW )=1300.009 E(ELEC)=-33035.676 | | E(HARM)=0.000 E(CDIH)=23.993 E(NCS )=0.000 E(NOE )=60.599 | | 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 1250 steps ----------------------- | E(kin)+E(total)=805.058 E(kin)=100.894 temperature=3.731 | | Etotal =749.996 grad(E)=0.477 E(BOND)=92.525 E(ANGL)=123.899 | | E(DIHE)=26.326 E(IMPR)=23.020 E(VDW )=419.193 E(ELEC)=993.950 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=8.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-5974.784 E(kin)=13494.176 temperature=498.959 | | Etotal =-19468.960 grad(E)=35.966 E(BOND)=5047.181 E(ANGL)=3878.821 | | E(DIHE)=2500.553 E(IMPR)=306.949 E(VDW )=1025.821 E(ELEC)=-32310.277 | | E(HARM)=0.000 E(CDIH)=22.238 E(NCS )=0.000 E(NOE )=59.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6001.284 E(kin)=13513.911 temperature=499.688 | | Etotal =-19515.195 grad(E)=35.818 E(BOND)=5007.301 E(ANGL)=3904.759 | | E(DIHE)=2490.164 E(IMPR)=312.827 E(VDW )=1161.968 E(ELEC)=-32477.134 | | E(HARM)=0.000 E(CDIH)=22.342 E(NCS )=0.000 E(NOE )=62.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.401 E(kin)=42.407 temperature=1.568 | | Etotal =43.703 grad(E)=0.134 E(BOND)=61.365 E(ANGL)=48.973 | | E(DIHE)=12.067 E(IMPR)=6.369 E(VDW )=84.612 E(ELEC)=92.724 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=8.227 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-6320.025 E(kin)=13500.255 temperature=499.183 | | Etotal =-19820.280 grad(E)=35.961 E(BOND)=5066.501 E(ANGL)=3926.391 | | E(DIHE)=2512.079 E(IMPR)=309.638 E(VDW )=1294.700 E(ELEC)=-33014.193 | | E(HARM)=0.000 E(CDIH)=23.929 E(NCS )=0.000 E(NOE )=60.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=792.004 E(kin)=99.321 temperature=3.672 | | Etotal =738.008 grad(E)=0.470 E(BOND)=92.286 E(ANGL)=121.948 | | E(DIHE)=26.291 E(IMPR)=22.616 E(VDW )=412.243 E(ELEC)=980.717 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=8.147 | | 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 1120769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-5755.421 E(kin)=13493.903 temperature=498.949 | | Etotal =-19249.325 grad(E)=36.167 E(BOND)=5096.352 E(ANGL)=3877.746 | | E(DIHE)=2487.450 E(IMPR)=331.927 E(VDW )=1239.946 E(ELEC)=-32379.834 | | E(HARM)=0.000 E(CDIH)=33.308 E(NCS )=0.000 E(NOE )=63.782 | | 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)=-5860.622 E(kin)=13496.779 temperature=499.055 | | Etotal =-19357.401 grad(E)=35.917 E(BOND)=5019.314 E(ANGL)=3904.339 | | E(DIHE)=2494.371 E(IMPR)=323.808 E(VDW )=1092.618 E(ELEC)=-32276.196 | | E(HARM)=0.000 E(CDIH)=26.534 E(NCS )=0.000 E(NOE )=57.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.168 E(kin)=58.825 temperature=2.175 | | Etotal =108.289 grad(E)=0.150 E(BOND)=51.364 E(ANGL)=40.796 | | E(DIHE)=16.359 E(IMPR)=12.067 E(VDW )=78.516 E(ELEC)=86.303 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=7.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6303.010 E(kin)=13500.126 temperature=499.179 | | Etotal =-19803.137 grad(E)=35.960 E(BOND)=5064.753 E(ANGL)=3925.574 | | E(DIHE)=2511.423 E(IMPR)=310.163 E(VDW )=1287.216 E(ELEC)=-32986.860 | | E(HARM)=0.000 E(CDIH)=24.026 E(NCS )=0.000 E(NOE )=60.569 | | 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 1350 steps ----------------------- | E(kin)+E(total)=782.250 E(kin)=98.122 temperature=3.628 | | Etotal =729.767 grad(E)=0.462 E(BOND)=91.533 E(ANGL)=119.998 | | E(DIHE)=26.205 E(IMPR)=22.474 E(VDW )=406.614 E(ELEC)=972.566 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=8.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-5876.163 E(kin)=13419.932 temperature=496.213 | | Etotal =-19296.095 grad(E)=35.845 E(BOND)=5064.926 E(ANGL)=3976.421 | | E(DIHE)=2530.312 E(IMPR)=340.017 E(VDW )=1175.777 E(ELEC)=-32463.555 | | E(HARM)=0.000 E(CDIH)=27.804 E(NCS )=0.000 E(NOE )=52.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5854.143 E(kin)=13533.470 temperature=500.412 | | Etotal =-19387.614 grad(E)=35.921 E(BOND)=5023.512 E(ANGL)=3934.900 | | E(DIHE)=2510.117 E(IMPR)=335.471 E(VDW )=1187.533 E(ELEC)=-32471.537 | | E(HARM)=0.000 E(CDIH)=25.977 E(NCS )=0.000 E(NOE )=66.414 | | 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)=50.880 E(kin)=62.080 temperature=2.295 | | Etotal =69.732 grad(E)=0.199 E(BOND)=54.452 E(ANGL)=56.207 | | E(DIHE)=21.974 E(IMPR)=10.867 E(VDW )=32.574 E(ELEC)=81.418 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=5.027 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-6286.979 E(kin)=13501.317 temperature=499.223 | | Etotal =-19788.296 grad(E)=35.958 E(BOND)=5063.281 E(ANGL)=3925.907 | | E(DIHE)=2511.377 E(IMPR)=311.067 E(VDW )=1283.655 E(ELEC)=-32968.456 | | E(HARM)=0.000 E(CDIH)=24.095 E(NCS )=0.000 E(NOE )=60.777 | | 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 1400 steps ----------------------- | E(kin)+E(total)=772.717 E(kin)=97.262 temperature=3.596 | | Etotal =720.874 grad(E)=0.455 E(BOND)=90.794 E(ANGL)=118.326 | | E(DIHE)=26.067 E(IMPR)=22.657 E(VDW )=399.763 E(ELEC)=959.940 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=8.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-5820.373 E(kin)=13465.581 temperature=497.901 | | Etotal =-19285.954 grad(E)=35.912 E(BOND)=5079.381 E(ANGL)=3988.465 | | E(DIHE)=2492.302 E(IMPR)=337.056 E(VDW )=1067.854 E(ELEC)=-32366.101 | | E(HARM)=0.000 E(CDIH)=46.811 E(NCS )=0.000 E(NOE )=68.277 | | 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)=-5878.200 E(kin)=13516.707 temperature=499.792 | | Etotal =-19394.907 grad(E)=35.887 E(BOND)=5015.061 E(ANGL)=3930.185 | | E(DIHE)=2507.986 E(IMPR)=338.335 E(VDW )=1124.017 E(ELEC)=-32391.111 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=52.647 | | 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)=40.124 E(kin)=57.644 temperature=2.131 | | Etotal =69.580 grad(E)=0.145 E(BOND)=44.196 E(ANGL)=55.544 | | E(DIHE)=13.977 E(IMPR)=11.819 E(VDW )=27.102 E(ELEC)=53.012 | | E(HARM)=0.000 E(CDIH)=7.318 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6272.883 E(kin)=13501.848 temperature=499.242 | | Etotal =-19774.731 grad(E)=35.956 E(BOND)=5061.618 E(ANGL)=3926.055 | | E(DIHE)=2511.260 E(IMPR)=312.007 E(VDW )=1278.151 E(ELEC)=-32948.547 | | E(HARM)=0.000 E(CDIH)=24.229 E(NCS )=0.000 E(NOE )=60.497 | | 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 1450 steps ----------------------- | E(kin)+E(total)=762.969 E(kin)=96.209 temperature=3.557 | | Etotal =712.081 grad(E)=0.448 E(BOND)=90.023 E(ANGL)=116.728 | | E(DIHE)=25.753 E(IMPR)=22.917 E(VDW )=393.921 E(ELEC)=949.160 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=8.221 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1119753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-5809.642 E(kin)=13429.666 temperature=496.573 | | Etotal =-19239.308 grad(E)=36.150 E(BOND)=5056.637 E(ANGL)=4008.359 | | E(DIHE)=2506.810 E(IMPR)=304.419 E(VDW )=1149.476 E(ELEC)=-32357.286 | | E(HARM)=0.000 E(CDIH)=23.666 E(NCS )=0.000 E(NOE )=68.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5841.938 E(kin)=13522.294 temperature=499.998 | | Etotal =-19364.232 grad(E)=35.872 E(BOND)=5003.955 E(ANGL)=3942.242 | | E(DIHE)=2495.003 E(IMPR)=311.415 E(VDW )=1118.305 E(ELEC)=-32329.250 | | E(HARM)=0.000 E(CDIH)=25.400 E(NCS )=0.000 E(NOE )=68.699 | | 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)=20.766 E(kin)=51.890 temperature=1.919 | | Etotal =52.724 grad(E)=0.150 E(BOND)=63.340 E(ANGL)=33.907 | | E(DIHE)=7.932 E(IMPR)=12.671 E(VDW )=58.836 E(ELEC)=55.693 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=9.320 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-6258.518 E(kin)=13502.530 temperature=499.268 | | Etotal =-19761.048 grad(E)=35.953 E(BOND)=5059.696 E(ANGL)=3926.594 | | E(DIHE)=2510.718 E(IMPR)=311.988 E(VDW )=1272.822 E(ELEC)=-32927.904 | | E(HARM)=0.000 E(CDIH)=24.268 E(NCS )=0.000 E(NOE )=60.770 | | 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 1500 steps ----------------------- | E(kin)+E(total)=754.133 E(kin)=95.136 temperature=3.518 | | Etotal =704.046 grad(E)=0.442 E(BOND)=89.860 E(ANGL)=114.969 | | E(DIHE)=25.528 E(IMPR)=22.651 E(VDW )=388.510 E(ELEC)=939.859 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=8.390 | | 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 1120785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-5782.538 E(kin)=13537.955 temperature=500.577 | | Etotal =-19320.493 grad(E)=35.850 E(BOND)=5008.550 E(ANGL)=3924.691 | | E(DIHE)=2471.446 E(IMPR)=319.038 E(VDW )=1036.037 E(ELEC)=-32151.834 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=53.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5808.786 E(kin)=13520.097 temperature=499.917 | | Etotal =-19328.883 grad(E)=35.887 E(BOND)=5002.062 E(ANGL)=3914.882 | | E(DIHE)=2496.873 E(IMPR)=328.111 E(VDW )=1086.023 E(ELEC)=-32241.303 | | E(HARM)=0.000 E(CDIH)=23.434 E(NCS )=0.000 E(NOE )=61.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.529 E(kin)=64.143 temperature=2.372 | | Etotal =64.591 grad(E)=0.169 E(BOND)=59.587 E(ANGL)=35.353 | | E(DIHE)=15.444 E(IMPR)=10.089 E(VDW )=62.258 E(ELEC)=100.016 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=6.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6244.011 E(kin)=13503.096 temperature=499.289 | | Etotal =-19747.107 grad(E)=35.951 E(BOND)=5057.837 E(ANGL)=3926.216 | | E(DIHE)=2510.271 E(IMPR)=312.508 E(VDW )=1266.797 E(ELEC)=-32905.756 | | E(HARM)=0.000 E(CDIH)=24.241 E(NCS )=0.000 E(NOE )=60.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=746.125 E(kin)=94.347 temperature=3.489 | | Etotal =696.890 grad(E)=0.436 E(BOND)=89.625 E(ANGL)=113.297 | | E(DIHE)=25.384 E(IMPR)=22.537 E(VDW )=383.777 E(ELEC)=932.674 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=8.341 | | 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 1122320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-5744.092 E(kin)=13577.872 temperature=502.053 | | Etotal =-19321.963 grad(E)=35.764 E(BOND)=4969.752 E(ANGL)=3916.808 | | E(DIHE)=2469.325 E(IMPR)=326.812 E(VDW )=1219.784 E(ELEC)=-32310.162 | | E(HARM)=0.000 E(CDIH)=29.026 E(NCS )=0.000 E(NOE )=56.692 | | 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)=-5777.607 E(kin)=13518.499 temperature=499.858 | | Etotal =-19296.106 grad(E)=35.879 E(BOND)=5005.044 E(ANGL)=3972.637 | | E(DIHE)=2482.455 E(IMPR)=329.162 E(VDW )=1168.117 E(ELEC)=-32335.845 | | E(HARM)=0.000 E(CDIH)=22.383 E(NCS )=0.000 E(NOE )=59.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.296 E(kin)=46.008 temperature=1.701 | | Etotal =47.044 grad(E)=0.136 E(BOND)=56.126 E(ANGL)=44.747 | | E(DIHE)=8.244 E(IMPR)=7.706 E(VDW )=48.550 E(ELEC)=80.389 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=4.212 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-6229.436 E(kin)=13503.578 temperature=499.306 | | Etotal =-19733.013 grad(E)=35.949 E(BOND)=5056.187 E(ANGL)=3927.667 | | E(DIHE)=2509.402 E(IMPR)=313.028 E(VDW )=1263.713 E(ELEC)=-32887.946 | | E(HARM)=0.000 E(CDIH)=24.183 E(NCS )=0.000 E(NOE )=60.753 | | 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 1600 steps ----------------------- | E(kin)+E(total)=738.850 E(kin)=93.255 temperature=3.448 | | Etotal =690.439 grad(E)=0.430 E(BOND)=89.244 E(ANGL)=112.084 | | E(DIHE)=25.490 E(IMPR)=22.412 E(VDW )=378.221 E(ELEC)=923.434 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=8.244 | | 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 1124604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-5774.062 E(kin)=13629.890 temperature=503.977 | | Etotal =-19403.952 grad(E)=35.555 E(BOND)=5015.874 E(ANGL)=3821.266 | | E(DIHE)=2461.943 E(IMPR)=320.100 E(VDW )=1083.491 E(ELEC)=-32186.719 | | E(HARM)=0.000 E(CDIH)=26.620 E(NCS )=0.000 E(NOE )=53.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5830.770 E(kin)=13526.869 temperature=500.168 | | Etotal =-19357.639 grad(E)=35.824 E(BOND)=4995.790 E(ANGL)=3948.405 | | E(DIHE)=2463.695 E(IMPR)=324.614 E(VDW )=1124.466 E(ELEC)=-32294.286 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=57.294 | | 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)=58.731 E(kin)=72.744 temperature=2.690 | | Etotal =84.826 grad(E)=0.190 E(BOND)=69.903 E(ANGL)=44.286 | | E(DIHE)=8.957 E(IMPR)=6.080 E(VDW )=26.331 E(ELEC)=80.786 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=6.560 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-6217.355 E(kin)=13504.283 temperature=499.332 | | Etotal =-19721.638 grad(E)=35.945 E(BOND)=5054.357 E(ANGL)=3928.295 | | E(DIHE)=2508.017 E(IMPR)=313.379 E(VDW )=1259.493 E(ELEC)=-32869.956 | | E(HARM)=0.000 E(CDIH)=24.129 E(NCS )=0.000 E(NOE )=60.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=730.843 E(kin)=92.786 temperature=3.431 | | Etotal =683.095 grad(E)=0.425 E(BOND)=89.321 E(ANGL)=110.699 | | E(DIHE)=26.342 E(IMPR)=22.184 E(VDW )=373.238 E(ELEC)=915.120 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=8.220 | | 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 1126704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-5813.318 E(kin)=13534.275 temperature=500.441 | | Etotal =-19347.593 grad(E)=35.905 E(BOND)=5023.085 E(ANGL)=3989.965 | | E(DIHE)=2478.808 E(IMPR)=327.525 E(VDW )=1172.893 E(ELEC)=-32430.793 | | E(HARM)=0.000 E(CDIH)=30.246 E(NCS )=0.000 E(NOE )=60.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5807.286 E(kin)=13526.970 temperature=500.171 | | Etotal =-19334.256 grad(E)=35.871 E(BOND)=4987.663 E(ANGL)=3940.653 | | E(DIHE)=2486.482 E(IMPR)=324.181 E(VDW )=1085.017 E(ELEC)=-32240.460 | | E(HARM)=0.000 E(CDIH)=21.417 E(NCS )=0.000 E(NOE )=60.792 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.989 E(kin)=56.125 temperature=2.075 | | Etotal =56.109 grad(E)=0.188 E(BOND)=63.406 E(ANGL)=43.681 | | E(DIHE)=7.149 E(IMPR)=8.420 E(VDW )=60.508 E(ELEC)=115.200 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=5.612 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-6205.294 E(kin)=13504.951 temperature=499.357 | | Etotal =-19710.245 grad(E)=35.943 E(BOND)=5052.395 E(ANGL)=3928.659 | | E(DIHE)=2507.383 E(IMPR)=313.697 E(VDW )=1254.362 E(ELEC)=-32851.442 | | E(HARM)=0.000 E(CDIH)=24.049 E(NCS )=0.000 E(NOE )=60.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=723.348 E(kin)=91.997 temperature=3.402 | | Etotal =676.218 grad(E)=0.420 E(BOND)=89.381 E(ANGL)=109.335 | | E(DIHE)=26.234 E(IMPR)=21.979 E(VDW )=369.034 E(ELEC)=908.029 | | E(HARM)=0.000 E(CDIH)=6.169 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 | ------------------------------------------------------------------------------- NBONDS: found 1127854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-5945.078 E(kin)=13527.466 temperature=500.190 | | Etotal =-19472.544 grad(E)=35.723 E(BOND)=4926.333 E(ANGL)=3954.468 | | E(DIHE)=2483.102 E(IMPR)=319.642 E(VDW )=1275.117 E(ELEC)=-32523.956 | | E(HARM)=0.000 E(CDIH)=33.989 E(NCS )=0.000 E(NOE )=58.760 | | 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)=-5861.792 E(kin)=13536.497 temperature=500.524 | | Etotal =-19398.288 grad(E)=35.835 E(BOND)=4989.876 E(ANGL)=3933.704 | | E(DIHE)=2482.689 E(IMPR)=315.600 E(VDW )=1206.379 E(ELEC)=-32410.545 | | E(HARM)=0.000 E(CDIH)=24.902 E(NCS )=0.000 E(NOE )=59.107 | | 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)=54.167 E(kin)=52.973 temperature=1.959 | | Etotal =79.079 grad(E)=0.235 E(BOND)=61.299 E(ANGL)=60.444 | | E(DIHE)=9.878 E(IMPR)=7.585 E(VDW )=42.724 E(ELEC)=54.962 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=4.716 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-6195.480 E(kin)=13505.852 temperature=499.390 | | Etotal =-19701.332 grad(E)=35.940 E(BOND)=5050.609 E(ANGL)=3928.803 | | E(DIHE)=2506.678 E(IMPR)=313.751 E(VDW )=1252.991 E(ELEC)=-32838.845 | | E(HARM)=0.000 E(CDIH)=24.073 E(NCS )=0.000 E(NOE )=60.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=715.292 E(kin)=91.265 temperature=3.375 | | Etotal =668.645 grad(E)=0.416 E(BOND)=89.311 E(ANGL)=108.249 | | E(DIHE)=26.235 E(IMPR)=21.703 E(VDW )=363.883 E(ELEC)=898.020 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=8.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1128849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-5940.839 E(kin)=13411.409 temperature=495.898 | | Etotal =-19352.249 grad(E)=36.189 E(BOND)=5053.534 E(ANGL)=3861.630 | | E(DIHE)=2517.072 E(IMPR)=325.340 E(VDW )=1094.431 E(ELEC)=-32291.577 | | E(HARM)=0.000 E(CDIH)=27.127 E(NCS )=0.000 E(NOE )=60.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5878.212 E(kin)=13521.839 temperature=499.982 | | Etotal =-19400.051 grad(E)=35.881 E(BOND)=4997.266 E(ANGL)=3876.748 | | E(DIHE)=2499.410 E(IMPR)=317.373 E(VDW )=1202.085 E(ELEC)=-32369.515 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=53.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.659 E(kin)=76.453 temperature=2.827 | | Etotal =84.526 grad(E)=0.278 E(BOND)=64.985 E(ANGL)=68.487 | | E(DIHE)=8.058 E(IMPR)=10.821 E(VDW )=43.061 E(ELEC)=60.851 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6186.667 E(kin)=13506.296 temperature=499.407 | | Etotal =-19692.963 grad(E)=35.938 E(BOND)=5049.127 E(ANGL)=3927.357 | | E(DIHE)=2506.476 E(IMPR)=313.852 E(VDW )=1251.577 E(ELEC)=-32825.808 | | E(HARM)=0.000 E(CDIH)=24.040 E(NCS )=0.000 E(NOE )=60.416 | | 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 1800 steps ----------------------- | E(kin)+E(total)=707.246 E(kin)=90.924 temperature=3.362 | | Etotal =661.299 grad(E)=0.413 E(BOND)=89.158 E(ANGL)=107.684 | | E(DIHE)=25.930 E(IMPR)=21.483 E(VDW )=358.963 E(ELEC)=888.871 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-5794.912 E(kin)=13322.791 temperature=492.622 | | Etotal =-19117.703 grad(E)=36.494 E(BOND)=5029.965 E(ANGL)=4001.123 | | E(DIHE)=2492.224 E(IMPR)=350.154 E(VDW )=1147.209 E(ELEC)=-32226.392 | | E(HARM)=0.000 E(CDIH)=26.228 E(NCS )=0.000 E(NOE )=61.786 | | 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)=-5868.350 E(kin)=13503.979 temperature=499.321 | | Etotal =-19372.329 grad(E)=35.877 E(BOND)=4987.109 E(ANGL)=3907.675 | | E(DIHE)=2513.510 E(IMPR)=337.309 E(VDW )=1063.115 E(ELEC)=-32266.529 | | E(HARM)=0.000 E(CDIH)=24.630 E(NCS )=0.000 E(NOE )=60.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.007 E(kin)=85.292 temperature=3.154 | | Etotal =98.366 grad(E)=0.403 E(BOND)=64.777 E(ANGL)=64.132 | | E(DIHE)=11.801 E(IMPR)=7.869 E(VDW )=33.815 E(ELEC)=44.445 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=7.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6178.064 E(kin)=13506.233 temperature=499.405 | | Etotal =-19684.297 grad(E)=35.936 E(BOND)=5047.451 E(ANGL)=3926.825 | | E(DIHE)=2506.666 E(IMPR)=314.486 E(VDW )=1246.483 E(ELEC)=-32810.692 | | E(HARM)=0.000 E(CDIH)=24.056 E(NCS )=0.000 E(NOE )=60.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=699.558 E(kin)=90.777 temperature=3.357 | | Etotal =654.570 grad(E)=0.413 E(BOND)=89.156 E(ANGL)=106.788 | | E(DIHE)=25.676 E(IMPR)=21.569 E(VDW )=355.439 E(ELEC)=881.485 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=8.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1130006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-5987.346 E(kin)=13470.531 temperature=498.084 | | Etotal =-19457.877 grad(E)=35.918 E(BOND)=4948.949 E(ANGL)=3834.771 | | E(DIHE)=2472.657 E(IMPR)=315.204 E(VDW )=1090.502 E(ELEC)=-32204.091 | | E(HARM)=0.000 E(CDIH)=20.705 E(NCS )=0.000 E(NOE )=63.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5863.374 E(kin)=13548.177 temperature=500.955 | | Etotal =-19411.551 grad(E)=35.851 E(BOND)=4983.494 E(ANGL)=3892.951 | | E(DIHE)=2491.231 E(IMPR)=327.485 E(VDW )=1143.445 E(ELEC)=-32331.928 | | E(HARM)=0.000 E(CDIH)=24.586 E(NCS )=0.000 E(NOE )=57.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.762 E(kin)=72.363 temperature=2.676 | | Etotal =107.269 grad(E)=0.339 E(BOND)=56.419 E(ANGL)=67.264 | | E(DIHE)=18.900 E(IMPR)=9.908 E(VDW )=32.017 E(ELEC)=61.119 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=7.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-6169.782 E(kin)=13507.337 temperature=499.445 | | Etotal =-19677.120 grad(E)=35.934 E(BOND)=5045.768 E(ANGL)=3925.934 | | E(DIHE)=2506.260 E(IMPR)=314.828 E(VDW )=1243.772 E(ELEC)=-32798.093 | | E(HARM)=0.000 E(CDIH)=24.070 E(NCS )=0.000 E(NOE )=60.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=692.231 E(kin)=90.590 temperature=3.350 | | Etotal =647.608 grad(E)=0.412 E(BOND)=89.040 E(ANGL)=106.076 | | E(DIHE)=25.641 E(IMPR)=21.445 E(VDW )=351.157 E(ELEC)=873.235 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=8.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-5818.731 E(kin)=13541.388 temperature=500.704 | | Etotal =-19360.119 grad(E)=35.621 E(BOND)=4840.731 E(ANGL)=3894.786 | | E(DIHE)=2472.456 E(IMPR)=320.163 E(VDW )=1076.377 E(ELEC)=-32065.601 | | E(HARM)=0.000 E(CDIH)=38.150 E(NCS )=0.000 E(NOE )=62.819 | | 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)=-5909.574 E(kin)=13501.674 temperature=499.236 | | Etotal =-19411.248 grad(E)=35.789 E(BOND)=4941.674 E(ANGL)=3901.883 | | E(DIHE)=2469.471 E(IMPR)=319.419 E(VDW )=1087.648 E(ELEC)=-32223.513 | | E(HARM)=0.000 E(CDIH)=22.469 E(NCS )=0.000 E(NOE )=69.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.546 E(kin)=75.541 temperature=2.793 | | Etotal =83.113 grad(E)=0.263 E(BOND)=67.651 E(ANGL)=68.045 | | E(DIHE)=10.812 E(IMPR)=5.510 E(VDW )=57.337 E(ELEC)=99.711 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=5.385 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-6163.110 E(kin)=13507.192 temperature=499.440 | | Etotal =-19670.302 grad(E)=35.931 E(BOND)=5043.099 E(ANGL)=3925.317 | | E(DIHE)=2505.317 E(IMPR)=314.946 E(VDW )=1239.768 E(ELEC)=-32783.360 | | E(HARM)=0.000 E(CDIH)=24.029 E(NCS )=0.000 E(NOE )=60.583 | | 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 1950 steps ----------------------- | E(kin)+E(total)=684.561 E(kin)=90.240 temperature=3.337 | | Etotal =640.769 grad(E)=0.409 E(BOND)=90.072 E(ANGL)=105.341 | | E(DIHE)=26.027 E(IMPR)=21.199 E(VDW )=347.624 E(ELEC)=866.885 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=8.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-5888.827 E(kin)=13593.301 temperature=502.624 | | Etotal =-19482.128 grad(E)=35.708 E(BOND)=4830.638 E(ANGL)=3904.760 | | E(DIHE)=2490.842 E(IMPR)=318.972 E(VDW )=1104.394 E(ELEC)=-32211.555 | | E(HARM)=0.000 E(CDIH)=26.095 E(NCS )=0.000 E(NOE )=53.726 | | 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)=-5892.939 E(kin)=13532.592 temperature=500.379 | | Etotal =-19425.532 grad(E)=35.792 E(BOND)=4950.902 E(ANGL)=3880.931 | | E(DIHE)=2493.089 E(IMPR)=311.033 E(VDW )=1099.043 E(ELEC)=-32241.174 | | E(HARM)=0.000 E(CDIH)=24.285 E(NCS )=0.000 E(NOE )=56.360 | | 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)=47.276 E(kin)=68.476 temperature=2.532 | | Etotal =76.399 grad(E)=0.264 E(BOND)=59.784 E(ANGL)=47.487 | | E(DIHE)=9.366 E(IMPR)=7.305 E(VDW )=33.562 E(ELEC)=76.828 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6156.356 E(kin)=13507.827 temperature=499.463 | | Etotal =-19664.183 grad(E)=35.927 E(BOND)=5040.794 E(ANGL)=3924.207 | | E(DIHE)=2505.011 E(IMPR)=314.848 E(VDW )=1236.250 E(ELEC)=-32769.806 | | E(HARM)=0.000 E(CDIH)=24.035 E(NCS )=0.000 E(NOE )=60.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=677.306 E(kin)=89.848 temperature=3.322 | | Etotal =633.977 grad(E)=0.407 E(BOND)=90.591 E(ANGL)=104.517 | | E(DIHE)=25.813 E(IMPR)=20.973 E(VDW )=343.995 E(ELEC)=860.242 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=8.125 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9073 SELRPN: 0 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.00919 0.01391 0.03381 ang. mom. [amu A/ps] : 589628.64696-486343.75392 252364.37630 kin. ener. [Kcal/mol] : 0.77044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 21945 exclusions, 7197 interactions(1-4) and 14748 GB exclusions NBONDS: found 1130055 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)=-2094.525 E(kin)=13517.669 temperature=499.827 | | Etotal =-15612.195 grad(E)=44.429 E(BOND)=6824.023 E(ANGL)=3993.159 | | E(DIHE)=4151.403 E(IMPR)=446.561 E(VDW )=1104.394 E(ELEC)=-32211.555 | | E(HARM)=0.000 E(CDIH)=26.095 E(NCS )=0.000 E(NOE )=53.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4023.703 E(kin)=13360.222 temperature=494.006 | | Etotal =-17383.925 grad(E)=39.796 E(BOND)=5174.814 E(ANGL)=3882.998 | | E(DIHE)=3936.667 E(IMPR)=388.645 E(VDW )=1025.959 E(ELEC)=-31886.948 | | E(HARM)=0.000 E(CDIH)=36.459 E(NCS )=0.000 E(NOE )=57.481 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3650.246 E(kin)=13741.570 temperature=508.106 | | Etotal =-17391.815 grad(E)=39.592 E(BOND)=5213.582 E(ANGL)=3838.635 | | E(DIHE)=3989.591 E(IMPR)=395.074 E(VDW )=1070.178 E(ELEC)=-31984.153 | | E(HARM)=0.000 E(CDIH)=30.732 E(NCS )=0.000 E(NOE )=54.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=451.573 E(kin)=369.231 temperature=13.653 | | Etotal =270.075 grad(E)=0.923 E(BOND)=212.598 E(ANGL)=90.315 | | E(DIHE)=58.377 E(IMPR)=13.738 E(VDW )=48.612 E(ELEC)=102.456 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=2.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4032.703 E(kin)=13559.601 temperature=501.378 | | Etotal =-17592.304 grad(E)=39.358 E(BOND)=5109.872 E(ANGL)=3784.574 | | E(DIHE)=3977.982 E(IMPR)=388.207 E(VDW )=1102.610 E(ELEC)=-32038.599 | | E(HARM)=0.000 E(CDIH)=25.571 E(NCS )=0.000 E(NOE )=57.479 | | 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)=-4043.999 E(kin)=13526.454 temperature=500.152 | | Etotal =-17570.453 grad(E)=39.250 E(BOND)=5124.832 E(ANGL)=3797.273 | | E(DIHE)=3948.915 E(IMPR)=396.906 E(VDW )=1021.173 E(ELEC)=-31953.671 | | E(HARM)=0.000 E(CDIH)=30.081 E(NCS )=0.000 E(NOE )=64.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.739 E(kin)=114.550 temperature=4.236 | | Etotal =109.379 grad(E)=0.270 E(BOND)=107.773 E(ANGL)=53.541 | | E(DIHE)=13.015 E(IMPR)=10.271 E(VDW )=49.847 E(ELEC)=82.513 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3847.123 E(kin)=13634.012 temperature=504.129 | | Etotal =-17481.134 grad(E)=39.421 E(BOND)=5169.207 E(ANGL)=3817.954 | | E(DIHE)=3969.253 E(IMPR)=395.990 E(VDW )=1045.675 E(ELEC)=-31968.912 | | E(HARM)=0.000 E(CDIH)=30.407 E(NCS )=0.000 E(NOE )=59.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=375.638 E(kin)=293.761 temperature=10.862 | | Etotal =224.566 grad(E)=0.701 E(BOND)=174.286 E(ANGL)=77.068 | | E(DIHE)=46.928 E(IMPR)=12.164 E(VDW )=54.994 E(ELEC)=94.261 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4182.057 E(kin)=13653.559 temperature=504.852 | | Etotal =-17835.616 grad(E)=38.809 E(BOND)=4918.304 E(ANGL)=3869.769 | | E(DIHE)=3944.889 E(IMPR)=406.384 E(VDW )=1156.277 E(ELEC)=-32209.409 | | E(HARM)=0.000 E(CDIH)=25.111 E(NCS )=0.000 E(NOE )=53.059 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4132.172 E(kin)=13544.215 temperature=500.809 | | Etotal =-17676.387 grad(E)=39.016 E(BOND)=5073.866 E(ANGL)=3813.049 | | E(DIHE)=3961.286 E(IMPR)=389.969 E(VDW )=1173.409 E(ELEC)=-32177.542 | | E(HARM)=0.000 E(CDIH)=31.076 E(NCS )=0.000 E(NOE )=58.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.957 E(kin)=109.573 temperature=4.052 | | Etotal =105.788 grad(E)=0.182 E(BOND)=88.608 E(ANGL)=47.654 | | E(DIHE)=13.894 E(IMPR)=9.428 E(VDW )=75.006 E(ELEC)=116.167 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=9.598 | | 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)=-3942.139 E(kin)=13604.079 temperature=503.022 | | Etotal =-17546.219 grad(E)=39.286 E(BOND)=5137.427 E(ANGL)=3816.319 | | E(DIHE)=3966.597 E(IMPR)=393.983 E(VDW )=1088.253 E(ELEC)=-32038.455 | | E(HARM)=0.000 E(CDIH)=30.630 E(NCS )=0.000 E(NOE )=59.028 | | 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 150 steps ----------------------- | E(kin)+E(total)=335.812 E(kin)=251.643 temperature=9.305 | | Etotal =214.061 grad(E)=0.613 E(BOND)=157.758 E(ANGL)=68.717 | | E(DIHE)=39.327 E(IMPR)=11.676 E(VDW )=86.702 E(ELEC)=141.754 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=7.445 | | 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 1134424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4196.023 E(kin)=13475.031 temperature=498.251 | | Etotal =-17671.054 grad(E)=39.163 E(BOND)=5046.539 E(ANGL)=3856.031 | | E(DIHE)=3922.676 E(IMPR)=397.581 E(VDW )=1009.974 E(ELEC)=-32000.841 | | E(HARM)=0.000 E(CDIH)=27.560 E(NCS )=0.000 E(NOE )=69.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4224.852 E(kin)=13523.018 temperature=500.025 | | Etotal =-17747.870 grad(E)=38.871 E(BOND)=5050.277 E(ANGL)=3824.322 | | E(DIHE)=3945.091 E(IMPR)=397.857 E(VDW )=1079.782 E(ELEC)=-32139.705 | | E(HARM)=0.000 E(CDIH)=24.013 E(NCS )=0.000 E(NOE )=70.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.209 E(kin)=95.616 temperature=3.535 | | Etotal =95.638 grad(E)=0.271 E(BOND)=82.677 E(ANGL)=53.589 | | E(DIHE)=16.399 E(IMPR)=8.278 E(VDW )=49.291 E(ELEC)=93.577 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=7.959 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4012.818 E(kin)=13583.814 temperature=502.273 | | Etotal =-17596.631 grad(E)=39.182 E(BOND)=5115.639 E(ANGL)=3818.320 | | E(DIHE)=3961.220 E(IMPR)=394.951 E(VDW )=1086.135 E(ELEC)=-32063.768 | | E(HARM)=0.000 E(CDIH)=28.976 E(NCS )=0.000 E(NOE )=61.894 | | 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 200 steps ----------------------- | E(kin)+E(total)=315.974 E(kin)=225.856 temperature=8.351 | | Etotal =210.423 grad(E)=0.576 E(BOND)=147.643 E(ANGL)=65.356 | | E(DIHE)=36.248 E(IMPR)=11.054 E(VDW )=79.113 E(ELEC)=138.499 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=9.058 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.07919 0.02051 -0.02135 ang. mom. [amu A/ps] : 217209.64773 266637.65004-462890.57978 kin. ener. [Kcal/mol] : 3.87440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-4645.589 E(kin)=12871.661 temperature=475.941 | | Etotal =-17517.250 grad(E)=38.524 E(BOND)=4941.818 E(ANGL)=3955.523 | | E(DIHE)=3922.676 E(IMPR)=556.614 E(VDW )=1009.974 E(ELEC)=-32000.841 | | E(HARM)=0.000 E(CDIH)=27.560 E(NCS )=0.000 E(NOE )=69.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5441.263 E(kin)=12932.226 temperature=478.180 | | Etotal =-18373.489 grad(E)=36.299 E(BOND)=4408.972 E(ANGL)=3551.636 | | E(DIHE)=3945.450 E(IMPR)=445.925 E(VDW )=1054.869 E(ELEC)=-31880.531 | | E(HARM)=0.000 E(CDIH)=26.142 E(NCS )=0.000 E(NOE )=74.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5345.893 E(kin)=12939.478 temperature=478.448 | | Etotal =-18285.371 grad(E)=36.301 E(BOND)=4507.676 E(ANGL)=3550.954 | | E(DIHE)=3953.014 E(IMPR)=464.709 E(VDW )=1038.616 E(ELEC)=-31895.644 | | E(HARM)=0.000 E(CDIH)=25.128 E(NCS )=0.000 E(NOE )=70.176 | | 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)=192.567 E(kin)=188.194 temperature=6.959 | | Etotal =129.838 grad(E)=0.533 E(BOND)=102.916 E(ANGL)=74.731 | | E(DIHE)=14.960 E(IMPR)=25.906 E(VDW )=26.154 E(ELEC)=49.082 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=8.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1134695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5379.692 E(kin)=12853.158 temperature=475.256 | | Etotal =-18232.850 grad(E)=36.223 E(BOND)=4526.480 E(ANGL)=3532.996 | | E(DIHE)=3950.480 E(IMPR)=440.445 E(VDW )=1185.077 E(ELEC)=-31962.557 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=72.654 | | 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)=-5477.686 E(kin)=12835.473 temperature=474.603 | | Etotal =-18313.159 grad(E)=36.181 E(BOND)=4482.016 E(ANGL)=3536.904 | | E(DIHE)=3947.949 E(IMPR)=447.169 E(VDW )=1106.135 E(ELEC)=-31926.609 | | E(HARM)=0.000 E(CDIH)=21.537 E(NCS )=0.000 E(NOE )=71.741 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.680 E(kin)=63.804 temperature=2.359 | | Etotal =81.408 grad(E)=0.154 E(BOND)=49.124 E(ANGL)=49.217 | | E(DIHE)=11.263 E(IMPR)=10.668 E(VDW )=42.541 E(ELEC)=40.794 | | E(HARM)=0.000 E(CDIH)=4.546 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5411.789 E(kin)=12887.476 temperature=476.525 | | Etotal =-18299.265 grad(E)=36.241 E(BOND)=4494.846 E(ANGL)=3543.929 | | E(DIHE)=3950.481 E(IMPR)=455.939 E(VDW )=1072.376 E(ELEC)=-31911.126 | | E(HARM)=0.000 E(CDIH)=23.332 E(NCS )=0.000 E(NOE )=70.958 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.682 E(kin)=149.827 temperature=5.540 | | Etotal =109.250 grad(E)=0.397 E(BOND)=81.652 E(ANGL)=63.662 | | E(DIHE)=13.481 E(IMPR)=21.665 E(VDW )=48.853 E(ELEC)=47.711 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5521.404 E(kin)=12829.198 temperature=474.371 | | Etotal =-18350.602 grad(E)=36.043 E(BOND)=4476.197 E(ANGL)=3542.773 | | E(DIHE)=3927.193 E(IMPR)=436.866 E(VDW )=1098.012 E(ELEC)=-31928.303 | | E(HARM)=0.000 E(CDIH)=20.623 E(NCS )=0.000 E(NOE )=76.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5492.409 E(kin)=12863.311 temperature=475.632 | | Etotal =-18355.720 grad(E)=36.169 E(BOND)=4492.680 E(ANGL)=3537.250 | | E(DIHE)=3927.324 E(IMPR)=450.132 E(VDW )=1177.553 E(ELEC)=-32029.750 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=63.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.600 E(kin)=61.394 temperature=2.270 | | Etotal =67.205 grad(E)=0.137 E(BOND)=47.100 E(ANGL)=39.880 | | E(DIHE)=18.958 E(IMPR)=8.916 E(VDW )=42.384 E(ELEC)=65.280 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=7.640 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5438.663 E(kin)=12879.421 temperature=476.228 | | Etotal =-18318.083 grad(E)=36.217 E(BOND)=4494.124 E(ANGL)=3541.703 | | E(DIHE)=3942.762 E(IMPR)=454.003 E(VDW )=1107.435 E(ELEC)=-31950.667 | | E(HARM)=0.000 E(CDIH)=24.090 E(NCS )=0.000 E(NOE )=68.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.880 E(kin)=127.874 temperature=4.728 | | Etotal =100.851 grad(E)=0.335 E(BOND)=72.008 E(ANGL)=56.938 | | E(DIHE)=18.977 E(IMPR)=18.625 E(VDW )=68.177 E(ELEC)=77.878 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=10.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5294.651 E(kin)=12923.182 temperature=477.846 | | Etotal =-18217.833 grad(E)=36.060 E(BOND)=4478.892 E(ANGL)=3505.415 | | E(DIHE)=3949.530 E(IMPR)=460.163 E(VDW )=948.662 E(ELEC)=-31657.214 | | E(HARM)=0.000 E(CDIH)=28.464 E(NCS )=0.000 E(NOE )=68.255 | | 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)=-5385.347 E(kin)=12820.439 temperature=474.047 | | Etotal =-18205.786 grad(E)=36.189 E(BOND)=4495.384 E(ANGL)=3538.624 | | E(DIHE)=3924.161 E(IMPR)=450.085 E(VDW )=1073.315 E(ELEC)=-31775.114 | | E(HARM)=0.000 E(CDIH)=25.699 E(NCS )=0.000 E(NOE )=62.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.910 E(kin)=69.781 temperature=2.580 | | Etotal =83.101 grad(E)=0.206 E(BOND)=58.562 E(ANGL)=50.691 | | E(DIHE)=8.990 E(IMPR)=17.520 E(VDW )=68.117 E(ELEC)=86.433 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=6.018 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5425.334 E(kin)=12864.675 temperature=475.682 | | Etotal =-18290.009 grad(E)=36.210 E(BOND)=4494.439 E(ANGL)=3540.933 | | E(DIHE)=3938.112 E(IMPR)=453.024 E(VDW )=1098.905 E(ELEC)=-31906.779 | | E(HARM)=0.000 E(CDIH)=24.492 E(NCS )=0.000 E(NOE )=66.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.103 E(kin)=118.884 temperature=4.396 | | Etotal =108.255 grad(E)=0.308 E(BOND)=68.895 E(ANGL)=55.458 | | E(DIHE)=18.846 E(IMPR)=18.434 E(VDW )=69.745 E(ELEC)=110.431 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=9.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.03930 -0.00835 -0.02796 ang. mom. [amu A/ps] : 632166.37538 285139.10117 293958.16901 kin. ener. [Kcal/mol] : 1.29910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-5871.445 E(kin)=12152.504 temperature=449.349 | | Etotal =-18023.949 grad(E)=35.643 E(BOND)=4400.181 E(ANGL)=3593.945 | | E(DIHE)=3949.530 E(IMPR)=644.228 E(VDW )=948.662 E(ELEC)=-31657.214 | | E(HARM)=0.000 E(CDIH)=28.464 E(NCS )=0.000 E(NOE )=68.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6616.434 E(kin)=12210.495 temperature=451.493 | | Etotal =-18826.929 grad(E)=34.077 E(BOND)=4089.579 E(ANGL)=3284.844 | | E(DIHE)=3947.802 E(IMPR)=475.576 E(VDW )=932.073 E(ELEC)=-31659.036 | | E(HARM)=0.000 E(CDIH)=24.226 E(NCS )=0.000 E(NOE )=78.008 | | 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)=-6429.397 E(kin)=12260.060 temperature=453.326 | | Etotal =-18689.457 grad(E)=34.097 E(BOND)=4138.474 E(ANGL)=3295.822 | | E(DIHE)=3948.271 E(IMPR)=521.433 E(VDW )=1003.353 E(ELEC)=-31683.914 | | E(HARM)=0.000 E(CDIH)=22.274 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.356 E(kin)=116.990 temperature=4.326 | | Etotal =149.839 grad(E)=0.489 E(BOND)=57.268 E(ANGL)=74.998 | | E(DIHE)=9.820 E(IMPR)=41.014 E(VDW )=35.987 E(ELEC)=40.658 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=12.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6591.694 E(kin)=12226.017 temperature=452.067 | | Etotal =-18817.711 grad(E)=33.817 E(BOND)=4062.330 E(ANGL)=3287.113 | | E(DIHE)=3961.288 E(IMPR)=480.268 E(VDW )=952.404 E(ELEC)=-31654.830 | | E(HARM)=0.000 E(CDIH)=24.459 E(NCS )=0.000 E(NOE )=69.258 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6581.412 E(kin)=12165.867 temperature=449.843 | | Etotal =-18747.278 grad(E)=34.020 E(BOND)=4110.063 E(ANGL)=3258.787 | | E(DIHE)=3942.364 E(IMPR)=484.695 E(VDW )=1011.310 E(ELEC)=-31643.051 | | E(HARM)=0.000 E(CDIH)=23.137 E(NCS )=0.000 E(NOE )=65.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.902 E(kin)=62.090 temperature=2.296 | | Etotal =70.339 grad(E)=0.321 E(BOND)=41.295 E(ANGL)=48.507 | | E(DIHE)=12.231 E(IMPR)=10.110 E(VDW )=63.917 E(ELEC)=59.666 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6505.404 E(kin)=12212.963 temperature=451.585 | | Etotal =-18718.367 grad(E)=34.059 E(BOND)=4124.268 E(ANGL)=3277.305 | | E(DIHE)=3945.317 E(IMPR)=503.064 E(VDW )=1007.331 E(ELEC)=-31663.482 | | E(HARM)=0.000 E(CDIH)=22.705 E(NCS )=0.000 E(NOE )=65.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.684 E(kin)=104.828 temperature=3.876 | | Etotal =120.563 grad(E)=0.416 E(BOND)=51.906 E(ANGL)=65.816 | | E(DIHE)=11.478 E(IMPR)=35.065 E(VDW )=52.020 E(ELEC)=54.991 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6627.212 E(kin)=12293.120 temperature=454.549 | | Etotal =-18920.332 grad(E)=33.669 E(BOND)=4096.299 E(ANGL)=3156.354 | | E(DIHE)=3954.068 E(IMPR)=476.303 E(VDW )=987.452 E(ELEC)=-31679.735 | | E(HARM)=0.000 E(CDIH)=23.025 E(NCS )=0.000 E(NOE )=65.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6629.040 E(kin)=12175.579 temperature=450.202 | | Etotal =-18804.619 grad(E)=33.988 E(BOND)=4108.601 E(ANGL)=3224.448 | | E(DIHE)=3948.313 E(IMPR)=479.769 E(VDW )=987.426 E(ELEC)=-31642.323 | | E(HARM)=0.000 E(CDIH)=22.152 E(NCS )=0.000 E(NOE )=66.996 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.978 E(kin)=56.443 temperature=2.087 | | Etotal =57.188 grad(E)=0.200 E(BOND)=32.801 E(ANGL)=58.646 | | E(DIHE)=8.659 E(IMPR)=9.996 E(VDW )=36.193 E(ELEC)=57.069 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=8.308 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6546.616 E(kin)=12200.502 temperature=451.124 | | Etotal =-18747.118 grad(E)=34.035 E(BOND)=4119.046 E(ANGL)=3259.686 | | E(DIHE)=3946.316 E(IMPR)=495.299 E(VDW )=1000.696 E(ELEC)=-31656.429 | | E(HARM)=0.000 E(CDIH)=22.521 E(NCS )=0.000 E(NOE )=65.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.458 E(kin)=93.266 temperature=3.449 | | Etotal =111.506 grad(E)=0.360 E(BOND)=47.004 E(ANGL)=68.228 | | E(DIHE)=10.715 E(IMPR)=31.203 E(VDW )=48.257 E(ELEC)=56.578 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=8.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1125520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6453.576 E(kin)=12176.633 temperature=450.241 | | Etotal =-18630.210 grad(E)=34.017 E(BOND)=4089.732 E(ANGL)=3212.675 | | E(DIHE)=3937.864 E(IMPR)=506.316 E(VDW )=892.055 E(ELEC)=-31365.050 | | E(HARM)=0.000 E(CDIH)=25.375 E(NCS )=0.000 E(NOE )=70.824 | | 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)=-6555.670 E(kin)=12148.034 temperature=449.184 | | Etotal =-18703.704 grad(E)=34.002 E(BOND)=4103.742 E(ANGL)=3243.269 | | E(DIHE)=3946.784 E(IMPR)=493.997 E(VDW )=921.666 E(ELEC)=-31502.808 | | E(HARM)=0.000 E(CDIH)=23.247 E(NCS )=0.000 E(NOE )=66.399 | | 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 50 steps ----------------------- | E(kin)+E(total)=68.490 E(kin)=57.650 temperature=2.132 | | Etotal =89.162 grad(E)=0.240 E(BOND)=46.010 E(ANGL)=42.813 | | E(DIHE)=18.055 E(IMPR)=14.155 E(VDW )=26.240 E(ELEC)=77.483 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=4.716 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6548.880 E(kin)=12187.385 temperature=450.639 | | Etotal =-18736.264 grad(E)=34.027 E(BOND)=4115.220 E(ANGL)=3255.582 | | E(DIHE)=3946.433 E(IMPR)=494.974 E(VDW )=980.938 E(ELEC)=-31618.024 | | E(HARM)=0.000 E(CDIH)=22.703 E(NCS )=0.000 E(NOE )=65.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.437 E(kin)=88.718 temperature=3.280 | | Etotal =108.010 grad(E)=0.334 E(BOND)=47.224 E(ANGL)=63.246 | | E(DIHE)=12.948 E(IMPR)=27.940 E(VDW )=55.586 E(ELEC)=91.250 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=8.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.02907 -0.06216 0.03753 ang. mom. [amu A/ps] :-102712.66342 -60819.45090 478813.93523 kin. ener. [Kcal/mol] : 3.31625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-6818.374 E(kin)=11592.350 temperature=428.637 | | Etotal =-18410.724 grad(E)=33.690 E(BOND)=4020.751 E(ANGL)=3298.615 | | E(DIHE)=3937.864 E(IMPR)=708.842 E(VDW )=892.055 E(ELEC)=-31365.050 | | E(HARM)=0.000 E(CDIH)=25.375 E(NCS )=0.000 E(NOE )=70.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1123960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7733.884 E(kin)=11566.381 temperature=427.677 | | Etotal =-19300.265 grad(E)=32.595 E(BOND)=3815.205 E(ANGL)=3068.796 | | E(DIHE)=3943.154 E(IMPR)=530.715 E(VDW )=977.348 E(ELEC)=-31719.893 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=64.740 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7407.977 E(kin)=11604.116 temperature=429.072 | | Etotal =-19012.093 grad(E)=32.755 E(BOND)=3896.091 E(ANGL)=3128.986 | | E(DIHE)=3940.588 E(IMPR)=566.659 E(VDW )=901.001 E(ELEC)=-31530.451 | | E(HARM)=0.000 E(CDIH)=21.114 E(NCS )=0.000 E(NOE )=63.918 | | 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)=273.604 E(kin)=79.913 temperature=2.955 | | Etotal =228.543 grad(E)=0.275 E(BOND)=49.721 E(ANGL)=55.931 | | E(DIHE)=7.360 E(IMPR)=56.546 E(VDW )=35.374 E(ELEC)=120.278 | | E(HARM)=0.000 E(CDIH)=4.960 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 | ------------------------------------------------------------------------------- NBONDS: found 1122506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7919.130 E(kin)=11431.681 temperature=422.696 | | Etotal =-19350.810 grad(E)=32.468 E(BOND)=3800.572 E(ANGL)=3083.108 | | E(DIHE)=3957.765 E(IMPR)=525.215 E(VDW )=1102.311 E(ELEC)=-31904.926 | | E(HARM)=0.000 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=62.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7900.925 E(kin)=11513.832 temperature=425.734 | | Etotal =-19414.757 grad(E)=32.408 E(BOND)=3846.721 E(ANGL)=2998.860 | | E(DIHE)=3960.644 E(IMPR)=503.624 E(VDW )=1008.889 E(ELEC)=-31817.120 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=63.014 | | 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)=67.130 E(kin)=49.229 temperature=1.820 | | Etotal =58.860 grad(E)=0.117 E(BOND)=30.319 E(ANGL)=45.644 | | E(DIHE)=10.992 E(IMPR)=17.880 E(VDW )=50.093 E(ELEC)=54.352 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7654.451 E(kin)=11558.974 temperature=427.403 | | Etotal =-19213.425 grad(E)=32.581 E(BOND)=3871.406 E(ANGL)=3063.923 | | E(DIHE)=3950.616 E(IMPR)=535.141 E(VDW )=954.945 E(ELEC)=-31673.785 | | E(HARM)=0.000 E(CDIH)=20.863 E(NCS )=0.000 E(NOE )=63.466 | | 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)=316.911 E(kin)=80.266 temperature=2.968 | | Etotal =261.501 grad(E)=0.274 E(BOND)=48.011 E(ANGL)=82.699 | | E(DIHE)=13.713 E(IMPR)=52.459 E(VDW )=69.212 E(ELEC)=171.042 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=4.649 | | 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 1122590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8088.938 E(kin)=11493.751 temperature=424.991 | | Etotal =-19582.689 grad(E)=32.280 E(BOND)=3813.116 E(ANGL)=3034.233 | | E(DIHE)=3942.267 E(IMPR)=524.749 E(VDW )=1083.846 E(ELEC)=-32069.221 | | E(HARM)=0.000 E(CDIH)=28.250 E(NCS )=0.000 E(NOE )=60.070 | | 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)=-7941.448 E(kin)=11516.515 temperature=425.833 | | Etotal =-19457.963 grad(E)=32.361 E(BOND)=3852.935 E(ANGL)=3044.242 | | E(DIHE)=3950.690 E(IMPR)=509.639 E(VDW )=1171.897 E(ELEC)=-32068.521 | | E(HARM)=0.000 E(CDIH)=22.778 E(NCS )=0.000 E(NOE )=58.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.338 E(kin)=50.532 temperature=1.868 | | Etotal =100.646 grad(E)=0.108 E(BOND)=34.867 E(ANGL)=43.674 | | E(DIHE)=8.357 E(IMPR)=16.123 E(VDW )=76.179 E(ELEC)=131.057 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=2.438 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7750.117 E(kin)=11544.821 temperature=426.880 | | Etotal =-19294.938 grad(E)=32.508 E(BOND)=3865.249 E(ANGL)=3057.363 | | E(DIHE)=3950.641 E(IMPR)=526.641 E(VDW )=1027.262 E(ELEC)=-31805.364 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=61.770 | | 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 150 steps ----------------------- | E(kin)+E(total)=295.213 E(kin)=74.477 temperature=2.754 | | Etotal =249.507 grad(E)=0.254 E(BOND)=44.919 E(ANGL)=72.672 | | E(DIHE)=12.192 E(IMPR)=45.451 E(VDW )=124.850 E(ELEC)=244.652 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=4.706 | | 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 1123945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8110.534 E(kin)=11463.778 temperature=423.883 | | Etotal =-19574.312 grad(E)=32.379 E(BOND)=3832.491 E(ANGL)=3085.604 | | E(DIHE)=3966.799 E(IMPR)=481.089 E(VDW )=1094.304 E(ELEC)=-32114.516 | | E(HARM)=0.000 E(CDIH)=19.100 E(NCS )=0.000 E(NOE )=60.818 | | 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)=-8085.636 E(kin)=11496.609 temperature=425.097 | | Etotal =-19582.245 grad(E)=32.249 E(BOND)=3834.014 E(ANGL)=2997.557 | | E(DIHE)=3959.965 E(IMPR)=505.568 E(VDW )=1117.500 E(ELEC)=-32082.493 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=63.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.238 E(kin)=49.599 temperature=1.834 | | Etotal =57.244 grad(E)=0.181 E(BOND)=43.528 E(ANGL)=37.034 | | E(DIHE)=6.079 E(IMPR)=15.876 E(VDW )=34.902 E(ELEC)=36.733 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=6.282 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7833.996 E(kin)=11532.768 temperature=426.434 | | Etotal =-19366.764 grad(E)=32.443 E(BOND)=3857.440 E(ANGL)=3042.411 | | E(DIHE)=3952.972 E(IMPR)=521.373 E(VDW )=1049.822 E(ELEC)=-31874.646 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=62.280 | | 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 200 steps ----------------------- | E(kin)+E(total)=294.473 E(kin)=72.187 temperature=2.669 | | Etotal =250.972 grad(E)=0.263 E(BOND)=46.583 E(ANGL)=70.530 | | E(DIHE)=11.706 E(IMPR)=41.178 E(VDW )=116.284 E(ELEC)=244.189 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=5.221 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.01919 -0.00055 -0.01683 ang. mom. [amu A/ps] : 476897.95400-317093.12549 -85239.53342 kin. ener. [Kcal/mol] : 0.35337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-8564.662 E(kin)=10796.918 temperature=399.225 | | Etotal =-19361.580 grad(E)=32.143 E(BOND)=3769.931 E(ANGL)=3168.460 | | E(DIHE)=3966.799 E(IMPR)=673.525 E(VDW )=1094.304 E(ELEC)=-32114.516 | | E(HARM)=0.000 E(CDIH)=19.100 E(NCS )=0.000 E(NOE )=60.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9277.764 E(kin)=10844.646 temperature=400.990 | | Etotal =-20122.410 grad(E)=31.203 E(BOND)=3637.065 E(ANGL)=2906.562 | | E(DIHE)=3911.302 E(IMPR)=530.988 E(VDW )=989.372 E(ELEC)=-32191.701 | | E(HARM)=0.000 E(CDIH)=20.975 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9007.457 E(kin)=10905.130 temperature=403.227 | | Etotal =-19912.588 grad(E)=31.425 E(BOND)=3688.548 E(ANGL)=2936.958 | | E(DIHE)=3948.319 E(IMPR)=553.154 E(VDW )=1041.668 E(ELEC)=-32158.812 | | E(HARM)=0.000 E(CDIH)=19.408 E(NCS )=0.000 E(NOE )=58.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.445 E(kin)=72.075 temperature=2.665 | | Etotal =201.278 grad(E)=0.267 E(BOND)=54.558 E(ANGL)=65.092 | | E(DIHE)=18.080 E(IMPR)=31.818 E(VDW )=52.851 E(ELEC)=39.766 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9469.967 E(kin)=10819.990 temperature=400.078 | | Etotal =-20289.957 grad(E)=30.802 E(BOND)=3589.145 E(ANGL)=2843.809 | | E(DIHE)=3961.522 E(IMPR)=547.057 E(VDW )=1169.138 E(ELEC)=-32484.564 | | E(HARM)=0.000 E(CDIH)=14.718 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9407.603 E(kin)=10839.678 temperature=400.806 | | Etotal =-20247.282 grad(E)=31.155 E(BOND)=3642.344 E(ANGL)=2879.382 | | E(DIHE)=3925.547 E(IMPR)=543.169 E(VDW )=1103.406 E(ELEC)=-32425.589 | | E(HARM)=0.000 E(CDIH)=19.368 E(NCS )=0.000 E(NOE )=65.090 | | 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)=86.890 E(kin)=56.225 temperature=2.079 | | Etotal =92.618 grad(E)=0.208 E(BOND)=45.642 E(ANGL)=38.592 | | E(DIHE)=14.729 E(IMPR)=9.646 E(VDW )=52.726 E(ELEC)=133.393 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=4.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9207.530 E(kin)=10872.404 temperature=402.016 | | Etotal =-20079.935 grad(E)=31.290 E(BOND)=3665.446 E(ANGL)=2908.170 | | E(DIHE)=3936.933 E(IMPR)=548.161 E(VDW )=1072.537 E(ELEC)=-32292.200 | | E(HARM)=0.000 E(CDIH)=19.388 E(NCS )=0.000 E(NOE )=61.630 | | 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 100 steps ----------------------- | E(kin)+E(total)=264.814 E(kin)=72.450 temperature=2.679 | | Etotal =229.239 grad(E)=0.275 E(BOND)=55.349 E(ANGL)=60.761 | | E(DIHE)=20.039 E(IMPR)=24.034 E(VDW )=61.152 E(ELEC)=165.771 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=7.099 | | 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 1127061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9604.911 E(kin)=10882.260 temperature=402.381 | | Etotal =-20487.171 grad(E)=30.851 E(BOND)=3630.294 E(ANGL)=2805.763 | | E(DIHE)=3949.707 E(IMPR)=575.252 E(VDW )=1234.839 E(ELEC)=-32767.858 | | E(HARM)=0.000 E(CDIH)=18.188 E(NCS )=0.000 E(NOE )=66.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9462.397 E(kin)=10836.550 temperature=400.691 | | Etotal =-20298.947 grad(E)=31.117 E(BOND)=3641.237 E(ANGL)=2890.987 | | E(DIHE)=3944.687 E(IMPR)=553.697 E(VDW )=1253.811 E(ELEC)=-32662.626 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=60.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.318 E(kin)=63.381 temperature=2.344 | | Etotal =106.680 grad(E)=0.208 E(BOND)=45.843 E(ANGL)=47.281 | | E(DIHE)=7.393 E(IMPR)=13.944 E(VDW )=51.647 E(ELEC)=103.234 | | E(HARM)=0.000 E(CDIH)=3.458 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 150 steps ----------------------------- | E(kin)+E(total)=-9292.486 E(kin)=10860.453 temperature=401.575 | | Etotal =-20152.939 grad(E)=31.232 E(BOND)=3657.376 E(ANGL)=2902.442 | | E(DIHE)=3939.517 E(IMPR)=550.007 E(VDW )=1132.962 E(ELEC)=-32415.675 | | E(HARM)=0.000 E(CDIH)=19.174 E(NCS )=0.000 E(NOE )=61.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.954 E(kin)=71.582 temperature=2.647 | | Etotal =222.455 grad(E)=0.267 E(BOND)=53.601 E(ANGL)=57.202 | | E(DIHE)=17.300 E(IMPR)=21.371 E(VDW )=103.365 E(ELEC)=228.833 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9668.836 E(kin)=10888.011 temperature=402.593 | | Etotal =-20556.847 grad(E)=30.880 E(BOND)=3552.916 E(ANGL)=2796.723 | | E(DIHE)=3957.848 E(IMPR)=530.860 E(VDW )=1269.065 E(ELEC)=-32750.619 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=67.912 | | 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)=-9606.307 E(kin)=10826.618 temperature=400.323 | | Etotal =-20432.925 grad(E)=30.992 E(BOND)=3623.661 E(ANGL)=2879.465 | | E(DIHE)=3937.166 E(IMPR)=549.020 E(VDW )=1228.256 E(ELEC)=-32735.122 | | E(HARM)=0.000 E(CDIH)=21.691 E(NCS )=0.000 E(NOE )=62.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.637 E(kin)=43.567 temperature=1.611 | | Etotal =58.812 grad(E)=0.112 E(BOND)=46.528 E(ANGL)=30.321 | | E(DIHE)=16.469 E(IMPR)=15.688 E(VDW )=39.779 E(ELEC)=53.475 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9370.941 E(kin)=10851.994 temperature=401.262 | | Etotal =-20222.935 grad(E)=31.172 E(BOND)=3648.947 E(ANGL)=2896.698 | | E(DIHE)=3938.930 E(IMPR)=549.760 E(VDW )=1156.785 E(ELEC)=-32495.537 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=61.678 | | 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 200 steps ----------------------- | E(kin)+E(total)=256.903 E(kin)=67.322 temperature=2.489 | | Etotal =229.517 grad(E)=0.260 E(BOND)=53.937 E(ANGL)=52.753 | | E(DIHE)=17.126 E(IMPR)=20.106 E(VDW )=100.556 E(ELEC)=243.150 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=6.392 | | 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] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.05091 -0.00330 -0.02681 ang. mom. [amu A/ps] : -33570.22245-124488.83651-141671.47041 kin. ener. [Kcal/mol] : 1.80047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-10025.305 E(kin)=10295.445 temperature=380.683 | | Etotal =-20320.750 grad(E)=30.732 E(BOND)=3498.341 E(ANGL)=2875.050 | | E(DIHE)=3957.848 E(IMPR)=743.205 E(VDW )=1269.065 E(ELEC)=-32750.619 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=67.912 | | 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 1131031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10787.639 E(kin)=10256.804 temperature=379.254 | | Etotal =-21044.443 grad(E)=30.033 E(BOND)=3418.741 E(ANGL)=2683.386 | | E(DIHE)=3955.546 E(IMPR)=552.097 E(VDW )=1059.707 E(ELEC)=-32784.646 | | E(HARM)=0.000 E(CDIH)=20.158 E(NCS )=0.000 E(NOE )=50.568 | | 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)=-10554.760 E(kin)=10235.230 temperature=378.456 | | Etotal =-20789.990 grad(E)=30.489 E(BOND)=3489.871 E(ANGL)=2778.869 | | E(DIHE)=3947.431 E(IMPR)=570.747 E(VDW )=1158.898 E(ELEC)=-32817.605 | | E(HARM)=0.000 E(CDIH)=21.104 E(NCS )=0.000 E(NOE )=60.696 | | 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)=220.805 E(kin)=84.612 temperature=3.129 | | Etotal =165.883 grad(E)=0.278 E(BOND)=53.418 E(ANGL)=53.081 | | E(DIHE)=9.148 E(IMPR)=42.445 E(VDW )=56.780 E(ELEC)=37.031 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10905.738 E(kin)=10233.102 temperature=378.378 | | Etotal =-21138.840 grad(E)=29.798 E(BOND)=3381.379 E(ANGL)=2607.368 | | E(DIHE)=3958.052 E(IMPR)=529.865 E(VDW )=1384.760 E(ELEC)=-33079.857 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=63.682 | | 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)=-10871.830 E(kin)=10154.334 temperature=375.465 | | Etotal =-21026.164 grad(E)=30.233 E(BOND)=3438.046 E(ANGL)=2707.248 | | E(DIHE)=3954.357 E(IMPR)=544.380 E(VDW )=1199.013 E(ELEC)=-32943.663 | | E(HARM)=0.000 E(CDIH)=18.276 E(NCS )=0.000 E(NOE )=56.178 | | 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)=29.749 E(kin)=63.768 temperature=2.358 | | Etotal =66.441 grad(E)=0.300 E(BOND)=43.167 E(ANGL)=46.771 | | E(DIHE)=7.872 E(IMPR)=13.634 E(VDW )=93.481 E(ELEC)=92.947 | | E(HARM)=0.000 E(CDIH)=3.588 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10713.295 E(kin)=10194.782 temperature=376.961 | | Etotal =-20908.077 grad(E)=30.361 E(BOND)=3463.959 E(ANGL)=2743.058 | | E(DIHE)=3950.894 E(IMPR)=557.563 E(VDW )=1178.955 E(ELEC)=-32880.634 | | E(HARM)=0.000 E(CDIH)=19.690 E(NCS )=0.000 E(NOE )=58.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.502 E(kin)=85.140 temperature=3.148 | | Etotal =172.946 grad(E)=0.316 E(BOND)=55.044 E(ANGL)=61.522 | | E(DIHE)=9.210 E(IMPR)=34.169 E(VDW )=79.898 E(ELEC)=94.752 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=7.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11070.661 E(kin)=10160.077 temperature=375.678 | | Etotal =-21230.738 grad(E)=29.905 E(BOND)=3448.798 E(ANGL)=2603.596 | | E(DIHE)=3950.769 E(IMPR)=510.764 E(VDW )=1300.832 E(ELEC)=-33116.621 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=54.988 | | 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)=-10959.360 E(kin)=10161.353 temperature=375.725 | | Etotal =-21120.714 grad(E)=30.133 E(BOND)=3438.754 E(ANGL)=2687.700 | | E(DIHE)=3932.518 E(IMPR)=515.911 E(VDW )=1329.758 E(ELEC)=-33108.399 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=63.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.165 E(kin)=51.163 temperature=1.892 | | Etotal =75.792 grad(E)=0.195 E(BOND)=35.771 E(ANGL)=43.488 | | E(DIHE)=10.836 E(IMPR)=7.985 E(VDW )=27.371 E(ELEC)=43.661 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.378 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10795.317 E(kin)=10183.639 temperature=376.549 | | Etotal =-20978.956 grad(E)=30.285 E(BOND)=3455.557 E(ANGL)=2724.606 | | E(DIHE)=3944.769 E(IMPR)=543.679 E(VDW )=1229.223 E(ELEC)=-32956.556 | | E(HARM)=0.000 E(CDIH)=19.681 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 150 steps ----------------------- | E(kin)+E(total)=218.165 E(kin)=77.158 temperature=2.853 | | Etotal =178.613 grad(E)=0.302 E(BOND)=50.869 E(ANGL)=61.925 | | E(DIHE)=13.066 E(IMPR)=34.426 E(VDW )=97.771 E(ELEC)=134.718 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=7.599 | | 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 1130306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11005.370 E(kin)=10205.238 temperature=377.347 | | Etotal =-21210.609 grad(E)=29.934 E(BOND)=3387.240 E(ANGL)=2753.353 | | E(DIHE)=3922.109 E(IMPR)=530.608 E(VDW )=1176.937 E(ELEC)=-33065.045 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=68.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11014.952 E(kin)=10135.164 temperature=374.756 | | Etotal =-21150.116 grad(E)=30.077 E(BOND)=3420.703 E(ANGL)=2708.025 | | E(DIHE)=3935.974 E(IMPR)=533.735 E(VDW )=1227.812 E(ELEC)=-33055.458 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=60.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.818 E(kin)=47.174 temperature=1.744 | | Etotal =54.915 grad(E)=0.188 E(BOND)=42.353 E(ANGL)=45.819 | | E(DIHE)=10.738 E(IMPR)=13.260 E(VDW )=42.925 E(ELEC)=42.992 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10850.225 E(kin)=10171.520 temperature=376.101 | | Etotal =-21021.746 grad(E)=30.233 E(BOND)=3446.844 E(ANGL)=2720.461 | | E(DIHE)=3942.570 E(IMPR)=541.193 E(VDW )=1228.870 E(ELEC)=-32981.281 | | E(HARM)=0.000 E(CDIH)=19.403 E(NCS )=0.000 E(NOE )=60.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.323 E(kin)=73.905 temperature=2.733 | | Etotal =173.706 grad(E)=0.292 E(BOND)=51.156 E(ANGL)=58.757 | | E(DIHE)=13.091 E(IMPR)=30.844 E(VDW )=87.352 E(ELEC)=126.126 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=6.854 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.01193 0.02547 -0.04061 ang. mom. [amu A/ps] :-136434.21485-327425.96709 8073.32806 kin. ener. [Kcal/mol] : 1.32283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-11558.522 E(kin)=9415.328 temperature=348.140 | | Etotal =-20973.850 grad(E)=29.871 E(BOND)=3333.393 E(ANGL)=2831.715 | | E(DIHE)=3922.109 E(IMPR)=742.852 E(VDW )=1176.937 E(ELEC)=-33065.045 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=68.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1131430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12281.467 E(kin)=9516.122 temperature=351.867 | | Etotal =-21797.589 grad(E)=28.904 E(BOND)=3303.336 E(ANGL)=2511.507 | | E(DIHE)=3943.972 E(IMPR)=526.107 E(VDW )=1304.729 E(ELEC)=-33465.537 | | E(HARM)=0.000 E(CDIH)=24.345 E(NCS )=0.000 E(NOE )=53.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12022.970 E(kin)=9555.296 temperature=353.315 | | Etotal =-21578.266 grad(E)=29.088 E(BOND)=3276.081 E(ANGL)=2590.499 | | E(DIHE)=3931.720 E(IMPR)=558.481 E(VDW )=1274.041 E(ELEC)=-33295.302 | | E(HARM)=0.000 E(CDIH)=20.884 E(NCS )=0.000 E(NOE )=65.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.069 E(kin)=74.803 temperature=2.766 | | Etotal =186.969 grad(E)=0.277 E(BOND)=58.534 E(ANGL)=70.288 | | E(DIHE)=8.822 E(IMPR)=48.957 E(VDW )=51.656 E(ELEC)=115.723 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=9.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12433.522 E(kin)=9586.666 temperature=354.475 | | Etotal =-22020.188 grad(E)=28.259 E(BOND)=3208.949 E(ANGL)=2415.194 | | E(DIHE)=3946.316 E(IMPR)=481.209 E(VDW )=1352.760 E(ELEC)=-33511.736 | | E(HARM)=0.000 E(CDIH)=19.808 E(NCS )=0.000 E(NOE )=67.311 | | 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)=-12381.082 E(kin)=9484.714 temperature=350.705 | | Etotal =-21865.796 grad(E)=28.784 E(BOND)=3238.925 E(ANGL)=2500.703 | | E(DIHE)=3935.905 E(IMPR)=504.811 E(VDW )=1313.068 E(ELEC)=-33439.823 | | E(HARM)=0.000 E(CDIH)=18.114 E(NCS )=0.000 E(NOE )=62.501 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.896 E(kin)=58.772 temperature=2.173 | | Etotal =62.775 grad(E)=0.260 E(BOND)=40.605 E(ANGL)=41.376 | | E(DIHE)=9.240 E(IMPR)=17.069 E(VDW )=25.109 E(ELEC)=35.864 | | E(HARM)=0.000 E(CDIH)=3.731 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12202.026 E(kin)=9520.005 temperature=352.010 | | Etotal =-21722.031 grad(E)=28.936 E(BOND)=3257.503 E(ANGL)=2545.601 | | E(DIHE)=3933.812 E(IMPR)=531.646 E(VDW )=1293.554 E(ELEC)=-33367.563 | | E(HARM)=0.000 E(CDIH)=19.499 E(NCS )=0.000 E(NOE )=63.916 | | 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 100 steps ----------------------- | E(kin)+E(total)=240.435 E(kin)=75.962 temperature=2.809 | | Etotal =200.293 grad(E)=0.309 E(BOND)=53.690 E(ANGL)=73.089 | | E(DIHE)=9.272 E(IMPR)=45.433 E(VDW )=45.058 E(ELEC)=112.074 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12469.166 E(kin)=9469.011 temperature=350.125 | | Etotal =-21938.176 grad(E)=28.706 E(BOND)=3283.621 E(ANGL)=2485.793 | | E(DIHE)=3934.711 E(IMPR)=477.433 E(VDW )=1363.001 E(ELEC)=-33556.252 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=58.039 | | 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)=-12507.713 E(kin)=9468.424 temperature=350.103 | | Etotal =-21976.137 grad(E)=28.717 E(BOND)=3238.142 E(ANGL)=2492.618 | | E(DIHE)=3929.479 E(IMPR)=484.414 E(VDW )=1459.943 E(ELEC)=-33658.921 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=62.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.540 E(kin)=54.607 temperature=2.019 | | Etotal =59.030 grad(E)=0.286 E(BOND)=39.661 E(ANGL)=47.870 | | E(DIHE)=11.145 E(IMPR)=14.237 E(VDW )=52.069 E(ELEC)=75.864 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=4.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12303.922 E(kin)=9502.811 temperature=351.375 | | Etotal =-21806.733 grad(E)=28.863 E(BOND)=3251.050 E(ANGL)=2527.940 | | E(DIHE)=3932.368 E(IMPR)=515.902 E(VDW )=1349.017 E(ELEC)=-33464.682 | | E(HARM)=0.000 E(CDIH)=18.331 E(NCS )=0.000 E(NOE )=63.342 | | 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 150 steps ----------------------- | E(kin)+E(total)=244.122 E(kin)=73.703 temperature=2.725 | | Etotal =205.561 grad(E)=0.318 E(BOND)=50.293 E(ANGL)=70.349 | | E(DIHE)=10.144 E(IMPR)=44.039 E(VDW )=91.703 E(ELEC)=170.753 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1136237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12603.343 E(kin)=9484.233 temperature=350.688 | | Etotal =-22087.576 grad(E)=28.446 E(BOND)=3221.629 E(ANGL)=2490.746 | | E(DIHE)=3952.370 E(IMPR)=505.555 E(VDW )=1284.141 E(ELEC)=-33607.564 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=51.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12561.084 E(kin)=9481.859 temperature=350.600 | | Etotal =-22042.943 grad(E)=28.701 E(BOND)=3231.981 E(ANGL)=2483.666 | | E(DIHE)=3929.956 E(IMPR)=501.032 E(VDW )=1345.387 E(ELEC)=-33605.644 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=54.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.995 E(kin)=40.060 temperature=1.481 | | Etotal =51.591 grad(E)=0.143 E(BOND)=41.125 E(ANGL)=36.204 | | E(DIHE)=10.044 E(IMPR)=19.851 E(VDW )=31.590 E(ELEC)=45.682 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=3.883 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12368.212 E(kin)=9497.573 temperature=351.181 | | Etotal =-21865.785 grad(E)=28.823 E(BOND)=3246.282 E(ANGL)=2516.872 | | E(DIHE)=3931.765 E(IMPR)=512.185 E(VDW )=1348.110 E(ELEC)=-33499.922 | | E(HARM)=0.000 E(CDIH)=17.794 E(NCS )=0.000 E(NOE )=61.130 | | 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 200 steps ----------------------- | E(kin)+E(total)=240.151 E(kin)=67.510 temperature=2.496 | | Etotal =206.926 grad(E)=0.293 E(BOND)=48.867 E(ANGL)=66.385 | | E(DIHE)=10.173 E(IMPR)=39.932 E(VDW )=80.988 E(ELEC)=161.601 | | E(HARM)=0.000 E(CDIH)=4.073 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.01032 0.03349 -0.01791 ang. mom. [amu A/ps] :-375594.84933 47479.52945-407493.57476 kin. ener. [Kcal/mol] : 0.83966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-12975.258 E(kin)=8887.295 temperature=328.615 | | Etotal =-21862.553 grad(E)=28.482 E(BOND)=3171.679 E(ANGL)=2563.497 | | E(DIHE)=3952.370 E(IMPR)=707.776 E(VDW )=1284.141 E(ELEC)=-33607.564 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=51.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1140048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13804.556 E(kin)=8816.959 temperature=326.015 | | Etotal =-22621.516 grad(E)=27.713 E(BOND)=3139.644 E(ANGL)=2364.272 | | E(DIHE)=3942.601 E(IMPR)=510.085 E(VDW )=1444.448 E(ELEC)=-34102.581 | | E(HARM)=0.000 E(CDIH)=21.827 E(NCS )=0.000 E(NOE )=58.188 | | 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)=-13500.728 E(kin)=8889.974 temperature=328.714 | | Etotal =-22390.702 grad(E)=27.942 E(BOND)=3114.815 E(ANGL)=2403.235 | | E(DIHE)=3946.229 E(IMPR)=526.003 E(VDW )=1339.182 E(ELEC)=-33797.346 | | E(HARM)=0.000 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=53.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.786 E(kin)=60.828 temperature=2.249 | | Etotal =218.462 grad(E)=0.239 E(BOND)=42.225 E(ANGL)=41.200 | | E(DIHE)=7.781 E(IMPR)=51.845 E(VDW )=56.552 E(ELEC)=174.647 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=4.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1140805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14070.423 E(kin)=8836.549 temperature=326.739 | | Etotal =-22906.972 grad(E)=27.254 E(BOND)=3100.082 E(ANGL)=2309.773 | | E(DIHE)=3925.056 E(IMPR)=504.341 E(VDW )=1388.882 E(ELEC)=-34212.353 | | E(HARM)=0.000 E(CDIH)=18.862 E(NCS )=0.000 E(NOE )=58.386 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13955.545 E(kin)=8821.160 temperature=326.170 | | Etotal =-22776.705 grad(E)=27.601 E(BOND)=3073.576 E(ANGL)=2347.272 | | E(DIHE)=3940.145 E(IMPR)=492.283 E(VDW )=1417.700 E(ELEC)=-34123.626 | | E(HARM)=0.000 E(CDIH)=18.922 E(NCS )=0.000 E(NOE )=57.023 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.996 E(kin)=43.288 temperature=1.601 | | Etotal =78.681 grad(E)=0.197 E(BOND)=40.287 E(ANGL)=29.931 | | E(DIHE)=10.437 E(IMPR)=15.641 E(VDW )=25.265 E(ELEC)=51.057 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13728.137 E(kin)=8855.567 temperature=327.442 | | Etotal =-22583.704 grad(E)=27.771 E(BOND)=3094.195 E(ANGL)=2375.253 | | E(DIHE)=3943.187 E(IMPR)=509.143 E(VDW )=1378.441 E(ELEC)=-33960.486 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=55.421 | | 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 100 steps ----------------------- | E(kin)+E(total)=297.104 E(kin)=63.014 temperature=2.330 | | Etotal =253.393 grad(E)=0.277 E(BOND)=46.132 E(ANGL)=45.603 | | E(DIHE)=9.695 E(IMPR)=41.839 E(VDW )=58.817 E(ELEC)=207.771 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=4.465 | | 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 1142406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14293.308 E(kin)=8824.785 temperature=326.304 | | Etotal =-23118.092 grad(E)=27.324 E(BOND)=3085.817 E(ANGL)=2293.755 | | E(DIHE)=3936.880 E(IMPR)=477.513 E(VDW )=1543.042 E(ELEC)=-34533.176 | | E(HARM)=0.000 E(CDIH)=21.002 E(NCS )=0.000 E(NOE )=57.075 | | 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)=-14200.927 E(kin)=8817.768 temperature=326.045 | | Etotal =-23018.695 grad(E)=27.438 E(BOND)=3048.777 E(ANGL)=2313.157 | | E(DIHE)=3938.147 E(IMPR)=476.678 E(VDW )=1552.269 E(ELEC)=-34422.590 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=54.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.201 E(kin)=42.250 temperature=1.562 | | Etotal =68.966 grad(E)=0.187 E(BOND)=41.917 E(ANGL)=30.993 | | E(DIHE)=9.073 E(IMPR)=8.641 E(VDW )=75.886 E(ELEC)=125.244 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13885.733 E(kin)=8842.967 temperature=326.976 | | Etotal =-22728.701 grad(E)=27.660 E(BOND)=3079.056 E(ANGL)=2354.554 | | E(DIHE)=3941.507 E(IMPR)=498.321 E(VDW )=1436.384 E(ELEC)=-34114.521 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=331.569 E(kin)=59.663 temperature=2.206 | | Etotal =294.005 grad(E)=0.296 E(BOND)=49.627 E(ANGL)=50.631 | | E(DIHE)=9.785 E(IMPR)=37.764 E(VDW )=104.597 E(ELEC)=285.414 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1144440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14360.808 E(kin)=8794.901 temperature=325.199 | | Etotal =-23155.709 grad(E)=27.251 E(BOND)=3017.966 E(ANGL)=2346.964 | | E(DIHE)=3903.041 E(IMPR)=497.210 E(VDW )=1508.579 E(ELEC)=-34514.707 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=63.232 | | 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)=-14292.730 E(kin)=8796.690 temperature=325.265 | | Etotal =-23089.420 grad(E)=27.349 E(BOND)=3044.760 E(ANGL)=2309.473 | | E(DIHE)=3926.563 E(IMPR)=487.000 E(VDW )=1543.592 E(ELEC)=-34478.972 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=60.412 | | 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)=43.124 E(kin)=44.369 temperature=1.641 | | Etotal =62.084 grad(E)=0.106 E(BOND)=40.629 E(ANGL)=35.687 | | E(DIHE)=15.027 E(IMPR)=16.201 E(VDW )=36.949 E(ELEC)=53.613 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=2.438 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13987.483 E(kin)=8831.398 temperature=326.548 | | Etotal =-22818.881 grad(E)=27.582 E(BOND)=3070.482 E(ANGL)=2343.284 | | E(DIHE)=3937.771 E(IMPR)=495.491 E(VDW )=1463.186 E(ELEC)=-34205.634 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=56.402 | | 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 200 steps ----------------------- | E(kin)+E(total)=337.605 E(kin)=59.695 temperature=2.207 | | Etotal =300.317 grad(E)=0.294 E(BOND)=49.803 E(ANGL)=51.206 | | E(DIHE)=13.043 E(IMPR)=34.048 E(VDW )=103.449 E(ELEC)=294.481 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=4.509 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.02070 -0.00814 0.01287 ang. mom. [amu A/ps] : 36994.83052 68137.65464 42918.97061 kin. ener. [Kcal/mol] : 0.35810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-14932.638 E(kin)=8000.662 temperature=295.831 | | Etotal =-22933.300 grad(E)=27.378 E(BOND)=2973.255 E(ANGL)=2419.728 | | E(DIHE)=3903.041 E(IMPR)=691.565 E(VDW )=1508.579 E(ELEC)=-34514.707 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=63.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1147853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15580.877 E(kin)=8204.763 temperature=303.378 | | Etotal =-23785.640 grad(E)=26.541 E(BOND)=2956.936 E(ANGL)=2162.869 | | E(DIHE)=3945.779 E(IMPR)=455.856 E(VDW )=1410.236 E(ELEC)=-34779.814 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=48.545 | | 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)=-15293.477 E(kin)=8197.070 temperature=303.094 | | Etotal =-23490.546 grad(E)=26.839 E(BOND)=2948.781 E(ANGL)=2227.128 | | E(DIHE)=3938.348 E(IMPR)=506.261 E(VDW )=1483.615 E(ELEC)=-34668.334 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=54.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.889 E(kin)=51.651 temperature=1.910 | | Etotal =199.782 grad(E)=0.201 E(BOND)=45.374 E(ANGL)=51.221 | | E(DIHE)=15.310 E(IMPR)=44.705 E(VDW )=40.118 E(ELEC)=96.968 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=4.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1149234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15726.434 E(kin)=8124.164 temperature=300.398 | | Etotal =-23850.598 grad(E)=26.547 E(BOND)=2948.803 E(ANGL)=2191.876 | | E(DIHE)=3965.618 E(IMPR)=470.615 E(VDW )=1637.326 E(ELEC)=-35133.779 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=54.763 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15669.380 E(kin)=8129.556 temperature=300.597 | | Etotal =-23798.936 grad(E)=26.526 E(BOND)=2900.787 E(ANGL)=2176.503 | | E(DIHE)=3949.274 E(IMPR)=475.636 E(VDW )=1545.775 E(ELEC)=-34923.609 | | E(HARM)=0.000 E(CDIH)=19.649 E(NCS )=0.000 E(NOE )=57.048 | | 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)=33.049 E(kin)=32.156 temperature=1.189 | | Etotal =42.360 grad(E)=0.107 E(BOND)=38.451 E(ANGL)=29.628 | | E(DIHE)=12.069 E(IMPR)=20.949 E(VDW )=65.060 E(ELEC)=112.854 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=4.857 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15481.428 E(kin)=8163.313 temperature=301.845 | | Etotal =-23644.741 grad(E)=26.682 E(BOND)=2924.784 E(ANGL)=2201.815 | | E(DIHE)=3943.811 E(IMPR)=490.949 E(VDW )=1514.695 E(ELEC)=-34795.971 | | E(HARM)=0.000 E(CDIH)=19.407 E(NCS )=0.000 E(NOE )=55.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.376 E(kin)=54.685 temperature=2.022 | | Etotal =211.258 grad(E)=0.224 E(BOND)=48.420 E(ANGL)=48.902 | | E(DIHE)=14.828 E(IMPR)=38.120 E(VDW )=62.347 E(ELEC)=165.411 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15924.769 E(kin)=8222.000 temperature=304.015 | | Etotal =-24146.769 grad(E)=26.218 E(BOND)=2869.949 E(ANGL)=2166.036 | | E(DIHE)=3930.784 E(IMPR)=455.745 E(VDW )=1667.522 E(ELEC)=-35315.964 | | E(HARM)=0.000 E(CDIH)=28.782 E(NCS )=0.000 E(NOE )=50.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15796.235 E(kin)=8139.904 temperature=300.980 | | Etotal =-23936.139 grad(E)=26.395 E(BOND)=2894.046 E(ANGL)=2197.163 | | E(DIHE)=3929.061 E(IMPR)=464.821 E(VDW )=1659.344 E(ELEC)=-35152.744 | | E(HARM)=0.000 E(CDIH)=18.672 E(NCS )=0.000 E(NOE )=53.497 | | 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)=55.463 E(kin)=30.548 temperature=1.130 | | Etotal =77.366 grad(E)=0.104 E(BOND)=39.852 E(ANGL)=30.199 | | E(DIHE)=11.629 E(IMPR)=17.662 E(VDW )=17.982 E(ELEC)=76.558 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15586.364 E(kin)=8155.510 temperature=301.557 | | Etotal =-23741.874 grad(E)=26.587 E(BOND)=2914.538 E(ANGL)=2200.265 | | E(DIHE)=3938.895 E(IMPR)=482.239 E(VDW )=1562.912 E(ELEC)=-34914.895 | | E(HARM)=0.000 E(CDIH)=19.162 E(NCS )=0.000 E(NOE )=55.011 | | 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 150 steps ----------------------- | E(kin)+E(total)=249.424 E(kin)=49.259 temperature=1.821 | | Etotal =224.984 grad(E)=0.236 E(BOND)=47.983 E(ANGL)=43.624 | | E(DIHE)=15.492 E(IMPR)=34.992 E(VDW )=85.725 E(ELEC)=220.182 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=4.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1157717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15830.188 E(kin)=8139.315 temperature=300.958 | | Etotal =-23969.502 grad(E)=26.576 E(BOND)=2900.922 E(ANGL)=2184.159 | | E(DIHE)=3958.690 E(IMPR)=487.908 E(VDW )=1760.434 E(ELEC)=-35333.060 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=55.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15919.229 E(kin)=8100.534 temperature=299.524 | | Etotal =-24019.763 grad(E)=26.308 E(BOND)=2881.759 E(ANGL)=2190.180 | | E(DIHE)=3949.717 E(IMPR)=467.068 E(VDW )=1681.378 E(ELEC)=-35267.566 | | E(HARM)=0.000 E(CDIH)=21.272 E(NCS )=0.000 E(NOE )=56.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.841 E(kin)=35.808 temperature=1.324 | | Etotal =60.951 grad(E)=0.155 E(BOND)=40.752 E(ANGL)=28.755 | | E(DIHE)=6.833 E(IMPR)=26.319 E(VDW )=30.470 E(ELEC)=34.105 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=6.695 | | 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)=-15669.580 E(kin)=8141.766 temperature=301.049 | | Etotal =-23811.346 grad(E)=26.517 E(BOND)=2906.344 E(ANGL)=2197.743 | | E(DIHE)=3941.600 E(IMPR)=478.446 E(VDW )=1592.528 E(ELEC)=-35003.063 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=55.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.691 E(kin)=52.030 temperature=1.924 | | Etotal =231.022 grad(E)=0.249 E(BOND)=48.409 E(ANGL)=40.658 | | E(DIHE)=14.616 E(IMPR)=33.685 E(VDW )=91.516 E(ELEC)=244.891 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=5.413 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.03478 0.01622 -0.00904 ang. mom. [amu A/ps] : 61185.95084 310528.87669-192429.92014 kin. ener. [Kcal/mol] : 0.84295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-16484.609 E(kin)=7310.298 temperature=270.305 | | Etotal =-23794.907 grad(E)=26.812 E(BOND)=2857.303 E(ANGL)=2252.776 | | E(DIHE)=3958.690 E(IMPR)=637.505 E(VDW )=1760.434 E(ELEC)=-35333.060 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=55.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17289.247 E(kin)=7475.718 temperature=276.421 | | Etotal =-24764.965 grad(E)=25.623 E(BOND)=2793.697 E(ANGL)=2065.324 | | E(DIHE)=3934.364 E(IMPR)=430.226 E(VDW )=1706.119 E(ELEC)=-35775.070 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=64.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16938.868 E(kin)=7538.292 temperature=278.735 | | Etotal =-24477.160 grad(E)=25.866 E(BOND)=2812.092 E(ANGL)=2079.555 | | E(DIHE)=3953.844 E(IMPR)=459.179 E(VDW )=1672.638 E(ELEC)=-35524.944 | | E(HARM)=0.000 E(CDIH)=19.136 E(NCS )=0.000 E(NOE )=51.339 | | 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)=271.186 E(kin)=62.526 temperature=2.312 | | Etotal =252.201 grad(E)=0.357 E(BOND)=48.470 E(ANGL)=60.292 | | E(DIHE)=8.656 E(IMPR)=46.121 E(VDW )=45.348 E(ELEC)=116.478 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17428.678 E(kin)=7438.311 temperature=275.038 | | Etotal =-24866.989 grad(E)=25.469 E(BOND)=2851.750 E(ANGL)=1994.005 | | E(DIHE)=3974.416 E(IMPR)=435.103 E(VDW )=1878.134 E(ELEC)=-36070.757 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=59.270 | | 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)=-17380.255 E(kin)=7453.345 temperature=275.594 | | Etotal =-24833.600 grad(E)=25.510 E(BOND)=2773.601 E(ANGL)=2028.833 | | E(DIHE)=3941.714 E(IMPR)=429.483 E(VDW )=1787.955 E(ELEC)=-35871.470 | | E(HARM)=0.000 E(CDIH)=17.771 E(NCS )=0.000 E(NOE )=58.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.152 E(kin)=36.223 temperature=1.339 | | Etotal =44.688 grad(E)=0.238 E(BOND)=43.417 E(ANGL)=45.380 | | E(DIHE)=18.220 E(IMPR)=12.467 E(VDW )=62.399 E(ELEC)=94.915 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=3.148 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17159.561 E(kin)=7495.819 temperature=277.164 | | Etotal =-24655.380 grad(E)=25.688 E(BOND)=2792.846 E(ANGL)=2054.194 | | E(DIHE)=3947.779 E(IMPR)=444.331 E(VDW )=1730.296 E(ELEC)=-35698.207 | | E(HARM)=0.000 E(CDIH)=18.454 E(NCS )=0.000 E(NOE )=54.926 | | 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 100 steps ----------------------- | E(kin)+E(total)=293.359 E(kin)=66.444 temperature=2.457 | | Etotal =254.094 grad(E)=0.352 E(BOND)=49.876 E(ANGL)=59.080 | | E(DIHE)=15.500 E(IMPR)=36.902 E(VDW )=79.370 E(ELEC)=203.244 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=5.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17569.599 E(kin)=7477.317 temperature=276.480 | | Etotal =-25046.916 grad(E)=25.075 E(BOND)=2769.238 E(ANGL)=2004.117 | | E(DIHE)=3943.675 E(IMPR)=434.879 E(VDW )=1787.178 E(ELEC)=-36057.614 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=56.979 | | 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)=-17487.517 E(kin)=7454.558 temperature=275.639 | | Etotal =-24942.075 grad(E)=25.414 E(BOND)=2764.600 E(ANGL)=2007.492 | | E(DIHE)=3955.705 E(IMPR)=429.031 E(VDW )=1836.503 E(ELEC)=-36008.666 | | E(HARM)=0.000 E(CDIH)=17.557 E(NCS )=0.000 E(NOE )=55.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.501 E(kin)=35.136 temperature=1.299 | | Etotal =60.007 grad(E)=0.208 E(BOND)=37.911 E(ANGL)=30.696 | | E(DIHE)=15.249 E(IMPR)=14.682 E(VDW )=47.493 E(ELEC)=37.036 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=4.743 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17268.880 E(kin)=7482.065 temperature=276.656 | | Etotal =-24750.945 grad(E)=25.597 E(BOND)=2783.431 E(ANGL)=2038.627 | | E(DIHE)=3950.421 E(IMPR)=439.231 E(VDW )=1765.699 E(ELEC)=-35801.693 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=55.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.294 E(kin)=61.099 temperature=2.259 | | Etotal =250.016 grad(E)=0.337 E(BOND)=48.112 E(ANGL)=55.908 | | E(DIHE)=15.863 E(IMPR)=32.120 E(VDW )=86.361 E(ELEC)=222.294 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17655.321 E(kin)=7513.661 temperature=277.824 | | Etotal =-25168.983 grad(E)=25.122 E(BOND)=2735.883 E(ANGL)=1987.163 | | E(DIHE)=3942.201 E(IMPR)=443.852 E(VDW )=1802.450 E(ELEC)=-36157.882 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=63.834 | | 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)=-17620.385 E(kin)=7449.546 temperature=275.453 | | Etotal =-25069.931 grad(E)=25.303 E(BOND)=2753.640 E(ANGL)=1992.946 | | E(DIHE)=3954.653 E(IMPR)=431.417 E(VDW )=1874.012 E(ELEC)=-36144.851 | | E(HARM)=0.000 E(CDIH)=16.094 E(NCS )=0.000 E(NOE )=52.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.718 E(kin)=25.673 temperature=0.949 | | Etotal =37.060 grad(E)=0.116 E(BOND)=45.905 E(ANGL)=21.437 | | E(DIHE)=6.484 E(IMPR)=10.419 E(VDW )=50.802 E(ELEC)=77.510 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=4.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17356.756 E(kin)=7473.935 temperature=276.355 | | Etotal =-24830.691 grad(E)=25.523 E(BOND)=2775.983 E(ANGL)=2027.207 | | E(DIHE)=3951.479 E(IMPR)=437.277 E(VDW )=1792.777 E(ELEC)=-35887.483 | | E(HARM)=0.000 E(CDIH)=17.640 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 200 steps ----------------------- | E(kin)+E(total)=291.309 E(kin)=56.239 temperature=2.079 | | Etotal =257.493 grad(E)=0.324 E(BOND)=49.288 E(ANGL)=53.390 | | E(DIHE)=14.233 E(IMPR)=28.502 E(VDW )=91.862 E(ELEC)=246.257 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=5.450 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.02078 0.01448 0.02672 ang. mom. [amu A/ps] : 277970.38213-453855.88882 28619.06839 kin. ener. [Kcal/mol] : 0.73464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-18190.276 E(kin)=6807.016 temperature=251.695 | | Etotal =-24997.292 grad(E)=25.539 E(BOND)=2698.721 E(ANGL)=2054.692 | | E(DIHE)=3942.201 E(IMPR)=585.176 E(VDW )=1802.450 E(ELEC)=-36157.882 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=63.834 | | 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 1165940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18908.644 E(kin)=6811.180 temperature=251.849 | | Etotal =-25719.824 grad(E)=24.518 E(BOND)=2684.588 E(ANGL)=1888.792 | | E(DIHE)=3952.127 E(IMPR)=415.718 E(VDW )=1915.427 E(ELEC)=-36644.909 | | E(HARM)=0.000 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=48.722 | | 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)=-18654.451 E(kin)=6848.335 temperature=253.223 | | Etotal =-25502.786 grad(E)=24.951 E(BOND)=2677.653 E(ANGL)=1923.898 | | E(DIHE)=3954.971 E(IMPR)=444.703 E(VDW )=1851.748 E(ELEC)=-36426.292 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=53.991 | | 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)=225.159 E(kin)=62.509 temperature=2.311 | | Etotal =185.372 grad(E)=0.266 E(BOND)=53.708 E(ANGL)=47.199 | | E(DIHE)=6.856 E(IMPR)=24.924 E(VDW )=35.877 E(ELEC)=145.429 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=5.278 | | 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 1166045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19049.626 E(kin)=6820.908 temperature=252.209 | | Etotal =-25870.535 grad(E)=24.304 E(BOND)=2669.227 E(ANGL)=1859.815 | | E(DIHE)=3959.823 E(IMPR)=382.768 E(VDW )=1952.768 E(ELEC)=-36765.339 | | E(HARM)=0.000 E(CDIH)=16.151 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)=-18984.370 E(kin)=6778.489 temperature=250.640 | | Etotal =-25762.859 grad(E)=24.646 E(BOND)=2651.100 E(ANGL)=1866.805 | | E(DIHE)=3954.725 E(IMPR)=415.081 E(VDW )=1950.192 E(ELEC)=-36671.083 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=54.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.348 E(kin)=34.716 temperature=1.284 | | Etotal =57.418 grad(E)=0.177 E(BOND)=52.384 E(ANGL)=29.269 | | E(DIHE)=4.261 E(IMPR)=15.395 E(VDW )=27.298 E(ELEC)=53.280 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=2.687 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18819.411 E(kin)=6813.412 temperature=251.932 | | Etotal =-25632.823 grad(E)=24.799 E(BOND)=2664.377 E(ANGL)=1895.352 | | E(DIHE)=3954.848 E(IMPR)=429.892 E(VDW )=1900.970 E(ELEC)=-36548.688 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=54.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.795 E(kin)=61.448 temperature=2.272 | | Etotal =189.048 grad(E)=0.273 E(BOND)=54.686 E(ANGL)=48.550 | | E(DIHE)=5.709 E(IMPR)=25.465 E(VDW )=58.643 E(ELEC)=164.240 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19192.403 E(kin)=6814.528 temperature=251.973 | | Etotal =-26006.932 grad(E)=24.212 E(BOND)=2687.377 E(ANGL)=1832.267 | | E(DIHE)=3938.893 E(IMPR)=403.438 E(VDW )=1924.396 E(ELEC)=-36869.734 | | E(HARM)=0.000 E(CDIH)=20.000 E(NCS )=0.000 E(NOE )=56.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19131.494 E(kin)=6778.487 temperature=250.640 | | Etotal =-25909.981 grad(E)=24.508 E(BOND)=2638.506 E(ANGL)=1852.914 | | E(DIHE)=3936.858 E(IMPR)=410.463 E(VDW )=1944.100 E(ELEC)=-36771.478 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=60.971 | | 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)=47.554 E(kin)=33.195 temperature=1.227 | | Etotal =55.970 grad(E)=0.252 E(BOND)=48.566 E(ANGL)=33.938 | | E(DIHE)=8.116 E(IMPR)=10.519 E(VDW )=16.990 E(ELEC)=60.168 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.548 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18923.439 E(kin)=6801.770 temperature=251.501 | | Etotal =-25725.209 grad(E)=24.702 E(BOND)=2655.753 E(ANGL)=1881.206 | | E(DIHE)=3948.852 E(IMPR)=423.416 E(VDW )=1915.346 E(ELEC)=-36622.951 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=56.416 | | 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)=241.281 E(kin)=56.175 temperature=2.077 | | Etotal =204.794 grad(E)=0.299 E(BOND)=54.117 E(ANGL)=48.534 | | E(DIHE)=10.752 E(IMPR)=23.518 E(VDW )=52.936 E(ELEC)=173.839 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=5.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1171775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19269.251 E(kin)=6720.237 temperature=248.487 | | Etotal =-25989.488 grad(E)=24.665 E(BOND)=2674.850 E(ANGL)=1919.157 | | E(DIHE)=3942.051 E(IMPR)=420.393 E(VDW )=2077.321 E(ELEC)=-37102.223 | | E(HARM)=0.000 E(CDIH)=22.172 E(NCS )=0.000 E(NOE )=56.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19208.732 E(kin)=6769.908 temperature=250.323 | | Etotal =-25978.640 grad(E)=24.453 E(BOND)=2627.801 E(ANGL)=1851.440 | | E(DIHE)=3944.231 E(IMPR)=413.753 E(VDW )=2003.457 E(ELEC)=-36888.716 | | E(HARM)=0.000 E(CDIH)=17.724 E(NCS )=0.000 E(NOE )=51.670 | | 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)=25.241 E(kin)=41.017 temperature=1.517 | | Etotal =51.196 grad(E)=0.254 E(BOND)=54.963 E(ANGL)=36.582 | | E(DIHE)=7.296 E(IMPR)=12.432 E(VDW )=61.315 E(ELEC)=118.538 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=4.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18994.762 E(kin)=6793.805 temperature=251.207 | | Etotal =-25788.567 grad(E)=24.640 E(BOND)=2648.765 E(ANGL)=1873.764 | | E(DIHE)=3947.696 E(IMPR)=421.000 E(VDW )=1937.374 E(ELEC)=-36689.392 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=55.230 | | 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 200 steps ----------------------- | E(kin)+E(total)=243.070 E(kin)=54.568 temperature=2.018 | | Etotal =210.127 grad(E)=0.308 E(BOND)=55.662 E(ANGL)=47.616 | | E(DIHE)=10.199 E(IMPR)=21.702 E(VDW )=67.061 E(ELEC)=198.548 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.04899 0.01763 -0.05154 ang. mom. [amu A/ps] : -11316.49042 86960.89151-234022.65711 kin. ener. [Kcal/mol] : 2.91004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-19684.636 E(kin)=6148.054 temperature=227.330 | | Etotal =-25832.690 grad(E)=25.246 E(BOND)=2640.017 E(ANGL)=1982.365 | | E(DIHE)=3942.051 E(IMPR)=548.815 E(VDW )=2077.321 E(ELEC)=-37102.223 | | E(HARM)=0.000 E(CDIH)=22.172 E(NCS )=0.000 E(NOE )=56.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20552.184 E(kin)=6124.612 temperature=226.463 | | Etotal =-26676.797 grad(E)=23.754 E(BOND)=2528.293 E(ANGL)=1703.471 | | E(DIHE)=3942.570 E(IMPR)=400.645 E(VDW )=1994.270 E(ELEC)=-37314.638 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=54.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20212.864 E(kin)=6189.305 temperature=228.855 | | Etotal =-26402.169 grad(E)=24.147 E(BOND)=2524.780 E(ANGL)=1780.619 | | E(DIHE)=3952.291 E(IMPR)=408.970 E(VDW )=2007.212 E(ELEC)=-37144.647 | | E(HARM)=0.000 E(CDIH)=17.177 E(NCS )=0.000 E(NOE )=51.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.959 E(kin)=52.475 temperature=1.940 | | Etotal =220.637 grad(E)=0.278 E(BOND)=54.738 E(ANGL)=47.651 | | E(DIHE)=6.422 E(IMPR)=25.809 E(VDW )=53.655 E(ELEC)=98.104 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=3.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1176405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20686.588 E(kin)=6061.654 temperature=224.135 | | Etotal =-26748.243 grad(E)=23.865 E(BOND)=2515.065 E(ANGL)=1740.936 | | E(DIHE)=3929.328 E(IMPR)=388.862 E(VDW )=2072.555 E(ELEC)=-37466.032 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=54.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20621.714 E(kin)=6100.310 temperature=225.564 | | Etotal =-26722.024 grad(E)=23.758 E(BOND)=2485.535 E(ANGL)=1734.918 | | E(DIHE)=3936.411 E(IMPR)=392.178 E(VDW )=2081.696 E(ELEC)=-37427.861 | | E(HARM)=0.000 E(CDIH)=16.377 E(NCS )=0.000 E(NOE )=58.722 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.932 E(kin)=29.679 temperature=1.097 | | Etotal =49.321 grad(E)=0.175 E(BOND)=51.245 E(ANGL)=26.747 | | E(DIHE)=5.856 E(IMPR)=10.665 E(VDW )=43.762 E(ELEC)=97.441 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=2.073 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20417.289 E(kin)=6144.807 temperature=227.209 | | Etotal =-26562.097 grad(E)=23.953 E(BOND)=2505.158 E(ANGL)=1757.768 | | E(DIHE)=3944.351 E(IMPR)=400.574 E(VDW )=2044.454 E(ELEC)=-37286.254 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=55.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=275.497 E(kin)=61.622 temperature=2.279 | | Etotal =226.127 grad(E)=0.303 E(BOND)=56.535 E(ANGL)=44.890 | | E(DIHE)=10.040 E(IMPR)=21.457 E(VDW )=61.514 E(ELEC)=172.082 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=4.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20781.738 E(kin)=6076.599 temperature=224.687 | | Etotal =-26858.337 grad(E)=23.832 E(BOND)=2485.851 E(ANGL)=1706.803 | | E(DIHE)=3957.204 E(IMPR)=382.527 E(VDW )=2026.010 E(ELEC)=-37484.174 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=52.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20751.024 E(kin)=6098.421 temperature=225.494 | | Etotal =-26849.445 grad(E)=23.613 E(BOND)=2464.584 E(ANGL)=1723.635 | | E(DIHE)=3944.345 E(IMPR)=392.539 E(VDW )=2076.386 E(ELEC)=-37515.912 | | E(HARM)=0.000 E(CDIH)=15.856 E(NCS )=0.000 E(NOE )=49.123 | | 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)=30.745 E(kin)=37.907 temperature=1.402 | | Etotal =42.215 grad(E)=0.164 E(BOND)=55.654 E(ANGL)=30.626 | | E(DIHE)=9.548 E(IMPR)=14.213 E(VDW )=39.482 E(ELEC)=62.834 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=4.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20528.534 E(kin)=6129.345 temperature=226.638 | | Etotal =-26657.879 grad(E)=23.840 E(BOND)=2491.633 E(ANGL)=1746.391 | | E(DIHE)=3944.349 E(IMPR)=397.896 E(VDW )=2055.098 E(ELEC)=-37362.807 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=53.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=275.073 E(kin)=59.065 temperature=2.184 | | Etotal =230.286 grad(E)=0.309 E(BOND)=59.406 E(ANGL)=43.761 | | E(DIHE)=9.879 E(IMPR)=19.714 E(VDW )=57.174 E(ELEC)=181.047 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20884.851 E(kin)=6098.017 temperature=225.479 | | Etotal =-26982.867 grad(E)=23.566 E(BOND)=2512.571 E(ANGL)=1720.271 | | E(DIHE)=3933.048 E(IMPR)=394.209 E(VDW )=2052.409 E(ELEC)=-37665.753 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=54.129 | | 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)=-20831.323 E(kin)=6097.296 temperature=225.453 | | Etotal =-26928.619 grad(E)=23.561 E(BOND)=2464.120 E(ANGL)=1712.293 | | E(DIHE)=3950.795 E(IMPR)=383.953 E(VDW )=2064.368 E(ELEC)=-37569.901 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=51.616 | | 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)=27.063 E(kin)=34.380 temperature=1.271 | | Etotal =43.930 grad(E)=0.148 E(BOND)=44.462 E(ANGL)=27.458 | | E(DIHE)=11.203 E(IMPR)=8.147 E(VDW )=22.406 E(ELEC)=58.938 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=5.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20604.231 E(kin)=6121.333 temperature=226.342 | | Etotal =-26725.564 grad(E)=23.770 E(BOND)=2484.755 E(ANGL)=1737.866 | | E(DIHE)=3945.960 E(IMPR)=394.410 E(VDW )=2057.415 E(ELEC)=-37414.581 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=52.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=272.254 E(kin)=55.719 temperature=2.060 | | Etotal =232.379 grad(E)=0.303 E(BOND)=57.297 E(ANGL)=42.927 | | E(DIHE)=10.600 E(IMPR)=18.561 E(VDW )=50.924 E(ELEC)=183.012 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00282 0.00147 -0.00604 ang. mom. [amu A/ps] : 267166.82112 294567.90163 65908.20992 kin. ener. [Kcal/mol] : 0.02524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-21546.452 E(kin)=5383.726 temperature=199.068 | | Etotal =-26930.179 grad(E)=23.724 E(BOND)=2479.833 E(ANGL)=1778.330 | | E(DIHE)=3933.048 E(IMPR)=421.577 E(VDW )=2052.409 E(ELEC)=-37665.753 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=54.129 | | 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 1188274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22269.814 E(kin)=5480.441 temperature=202.644 | | Etotal =-27750.255 grad(E)=22.317 E(BOND)=2397.693 E(ANGL)=1554.582 | | E(DIHE)=3944.437 E(IMPR)=346.736 E(VDW )=2108.127 E(ELEC)=-38175.422 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=57.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21957.174 E(kin)=5498.799 temperature=203.323 | | Etotal =-27455.972 grad(E)=22.706 E(BOND)=2370.647 E(ANGL)=1602.416 | | E(DIHE)=3938.112 E(IMPR)=363.541 E(VDW )=2094.530 E(ELEC)=-37895.136 | | E(HARM)=0.000 E(CDIH)=17.156 E(NCS )=0.000 E(NOE )=52.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.248 E(kin)=38.990 temperature=1.442 | | Etotal =195.093 grad(E)=0.275 E(BOND)=46.687 E(ANGL)=46.182 | | E(DIHE)=5.474 E(IMPR)=10.301 E(VDW )=21.761 E(ELEC)=160.771 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=3.254 | | 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 1189580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22342.591 E(kin)=5345.685 temperature=197.661 | | Etotal =-27688.276 grad(E)=22.439 E(BOND)=2432.404 E(ANGL)=1564.653 | | E(DIHE)=3946.294 E(IMPR)=374.811 E(VDW )=2361.459 E(ELEC)=-38436.331 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=51.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22334.768 E(kin)=5414.387 temperature=200.202 | | Etotal =-27749.155 grad(E)=22.334 E(BOND)=2334.503 E(ANGL)=1553.883 | | E(DIHE)=3945.129 E(IMPR)=364.754 E(VDW )=2267.632 E(ELEC)=-38281.627 | | E(HARM)=0.000 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=50.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.751 E(kin)=29.194 temperature=1.079 | | Etotal =28.778 grad(E)=0.167 E(BOND)=47.683 E(ANGL)=30.312 | | E(DIHE)=5.649 E(IMPR)=9.131 E(VDW )=63.809 E(ELEC)=86.266 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=2.589 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22145.971 E(kin)=5456.593 temperature=201.762 | | Etotal =-27602.564 grad(E)=22.520 E(BOND)=2352.575 E(ANGL)=1578.150 | | E(DIHE)=3941.621 E(IMPR)=364.147 E(VDW )=2181.081 E(ELEC)=-38088.381 | | E(HARM)=0.000 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=51.807 | | 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 100 steps ----------------------- | E(kin)+E(total)=242.428 E(kin)=54.476 temperature=2.014 | | Etotal =202.321 grad(E)=0.294 E(BOND)=50.530 E(ANGL)=45.985 | | E(DIHE)=6.576 E(IMPR)=9.753 E(VDW )=98.811 E(ELEC)=232.354 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22438.818 E(kin)=5424.865 temperature=200.589 | | Etotal =-27863.682 grad(E)=22.086 E(BOND)=2344.878 E(ANGL)=1538.207 | | E(DIHE)=3943.286 E(IMPR)=343.000 E(VDW )=2358.240 E(ELEC)=-38454.940 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=48.160 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22403.818 E(kin)=5422.203 temperature=200.491 | | Etotal =-27826.022 grad(E)=22.244 E(BOND)=2344.341 E(ANGL)=1548.707 | | E(DIHE)=3941.997 E(IMPR)=360.867 E(VDW )=2334.625 E(ELEC)=-38422.287 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=49.757 | | 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)=32.751 E(kin)=30.236 temperature=1.118 | | Etotal =37.132 grad(E)=0.184 E(BOND)=41.160 E(ANGL)=20.919 | | E(DIHE)=5.240 E(IMPR)=14.685 E(VDW )=21.700 E(ELEC)=47.286 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=3.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22231.920 E(kin)=5445.130 temperature=201.338 | | Etotal =-27677.050 grad(E)=22.428 E(BOND)=2349.830 E(ANGL)=1568.335 | | E(DIHE)=3941.746 E(IMPR)=363.054 E(VDW )=2232.262 E(ELEC)=-38199.683 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=51.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.051 E(kin)=50.457 temperature=1.866 | | Etotal =197.091 grad(E)=0.293 E(BOND)=47.770 E(ANGL)=41.812 | | E(DIHE)=6.166 E(IMPR)=11.734 E(VDW )=109.111 E(ELEC)=248.020 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1193295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22372.886 E(kin)=5450.121 temperature=201.523 | | Etotal =-27823.007 grad(E)=22.155 E(BOND)=2359.576 E(ANGL)=1534.835 | | E(DIHE)=3958.543 E(IMPR)=370.486 E(VDW )=2256.766 E(ELEC)=-38367.867 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=49.270 | | 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)=-22416.789 E(kin)=5401.456 temperature=199.723 | | Etotal =-27818.244 grad(E)=22.249 E(BOND)=2333.271 E(ANGL)=1548.945 | | E(DIHE)=3952.796 E(IMPR)=362.989 E(VDW )=2260.021 E(ELEC)=-38341.127 | | E(HARM)=0.000 E(CDIH)=18.235 E(NCS )=0.000 E(NOE )=46.626 | | 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)=18.801 E(kin)=28.076 temperature=1.038 | | Etotal =33.401 grad(E)=0.120 E(BOND)=41.780 E(ANGL)=24.285 | | E(DIHE)=9.114 E(IMPR)=16.034 E(VDW )=42.258 E(ELEC)=53.947 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=1.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22278.137 E(kin)=5434.211 temperature=200.935 | | Etotal =-27712.348 grad(E)=22.383 E(BOND)=2345.690 E(ANGL)=1563.488 | | E(DIHE)=3944.509 E(IMPR)=363.038 E(VDW )=2239.202 E(ELEC)=-38235.044 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=49.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.327 E(kin)=49.640 temperature=1.835 | | Etotal =182.073 grad(E)=0.272 E(BOND)=46.897 E(ANGL)=39.104 | | E(DIHE)=8.495 E(IMPR)=12.944 E(VDW )=97.569 E(ELEC)=224.976 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.632 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.01143 0.01206 -0.00453 ang. mom. [amu A/ps] :-117412.74877 -56824.34556 95083.40880 kin. ener. [Kcal/mol] : 0.16083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-23081.292 E(kin)=4704.344 temperature=173.947 | | Etotal =-27785.636 grad(E)=22.226 E(BOND)=2328.110 E(ANGL)=1588.803 | | E(DIHE)=3958.543 E(IMPR)=385.354 E(VDW )=2256.766 E(ELEC)=-38367.867 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=49.270 | | 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 1194699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23800.682 E(kin)=4762.814 temperature=176.109 | | Etotal =-28563.497 grad(E)=20.926 E(BOND)=2203.090 E(ANGL)=1395.967 | | E(DIHE)=3936.292 E(IMPR)=334.963 E(VDW )=2250.547 E(ELEC)=-38748.929 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=46.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23497.190 E(kin)=4821.262 temperature=178.270 | | Etotal =-28318.452 grad(E)=21.252 E(BOND)=2217.741 E(ANGL)=1443.887 | | E(DIHE)=3946.306 E(IMPR)=339.806 E(VDW )=2176.527 E(ELEC)=-38512.039 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=50.445 | | 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)=229.060 E(kin)=43.737 temperature=1.617 | | Etotal =206.838 grad(E)=0.314 E(BOND)=55.056 E(ANGL)=45.603 | | E(DIHE)=9.057 E(IMPR)=11.323 E(VDW )=38.142 E(ELEC)=128.061 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=2.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1195842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23944.339 E(kin)=4748.549 temperature=175.582 | | Etotal =-28692.889 grad(E)=20.569 E(BOND)=2224.482 E(ANGL)=1351.586 | | E(DIHE)=3942.736 E(IMPR)=331.815 E(VDW )=2478.159 E(ELEC)=-39092.918 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=51.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23870.731 E(kin)=4749.816 temperature=175.629 | | Etotal =-28620.548 grad(E)=20.820 E(BOND)=2187.505 E(ANGL)=1388.368 | | E(DIHE)=3938.604 E(IMPR)=329.272 E(VDW )=2369.050 E(ELEC)=-38897.339 | | E(HARM)=0.000 E(CDIH)=16.005 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.819 E(kin)=27.412 temperature=1.014 | | Etotal =51.387 grad(E)=0.205 E(BOND)=36.657 E(ANGL)=25.559 | | E(DIHE)=4.513 E(IMPR)=7.999 E(VDW )=57.793 E(ELEC)=99.500 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=3.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23683.961 E(kin)=4785.539 temperature=176.949 | | Etotal =-28469.500 grad(E)=21.036 E(BOND)=2202.623 E(ANGL)=1416.127 | | E(DIHE)=3942.455 E(IMPR)=334.539 E(VDW )=2272.789 E(ELEC)=-38704.689 | | E(HARM)=0.000 E(CDIH)=17.440 E(NCS )=0.000 E(NOE )=49.216 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.982 E(kin)=51.071 temperature=1.888 | | Etotal =213.370 grad(E)=0.342 E(BOND)=49.153 E(ANGL)=46.228 | | E(DIHE)=8.126 E(IMPR)=11.128 E(VDW )=107.999 E(ELEC)=224.196 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=2.996 | | 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 1198238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24013.483 E(kin)=4787.399 temperature=177.018 | | Etotal =-28800.882 grad(E)=20.539 E(BOND)=2209.571 E(ANGL)=1356.114 | | E(DIHE)=3919.495 E(IMPR)=329.996 E(VDW )=2425.288 E(ELEC)=-39105.505 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=50.667 | | 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)=-23993.803 E(kin)=4742.091 temperature=175.343 | | Etotal =-28735.893 grad(E)=20.702 E(BOND)=2176.733 E(ANGL)=1377.685 | | E(DIHE)=3932.240 E(IMPR)=321.145 E(VDW )=2432.675 E(ELEC)=-39042.835 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=50.466 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.263 E(kin)=29.389 temperature=1.087 | | Etotal =31.429 grad(E)=0.175 E(BOND)=45.674 E(ANGL)=22.657 | | E(DIHE)=8.297 E(IMPR)=9.153 E(VDW )=25.661 E(ELEC)=37.658 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=3.058 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-23787.242 E(kin)=4771.056 temperature=176.414 | | Etotal =-28558.298 grad(E)=20.925 E(BOND)=2193.993 E(ANGL)=1403.313 | | E(DIHE)=3939.050 E(IMPR)=330.074 E(VDW )=2326.084 E(ELEC)=-38817.404 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=49.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.596 E(kin)=49.460 temperature=1.829 | | Etotal =215.524 grad(E)=0.336 E(BOND)=49.548 E(ANGL)=43.866 | | E(DIHE)=9.495 E(IMPR)=12.262 E(VDW )=116.945 E(ELEC)=243.704 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.074 | | 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 1201381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24078.637 E(kin)=4717.232 temperature=174.424 | | Etotal =-28795.869 grad(E)=20.553 E(BOND)=2175.169 E(ANGL)=1377.366 | | E(DIHE)=3933.264 E(IMPR)=329.426 E(VDW )=2417.274 E(ELEC)=-39091.318 | | E(HARM)=0.000 E(CDIH)=14.843 E(NCS )=0.000 E(NOE )=48.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24067.581 E(kin)=4739.089 temperature=175.232 | | Etotal =-28806.670 grad(E)=20.599 E(BOND)=2164.713 E(ANGL)=1365.289 | | E(DIHE)=3924.853 E(IMPR)=320.648 E(VDW )=2408.303 E(ELEC)=-39050.478 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=44.672 | | 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)=21.873 E(kin)=21.375 temperature=0.790 | | Etotal =24.241 grad(E)=0.110 E(BOND)=39.622 E(ANGL)=17.716 | | E(DIHE)=4.656 E(IMPR)=9.804 E(VDW )=23.638 E(ELEC)=57.482 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23857.326 E(kin)=4763.064 temperature=176.118 | | Etotal =-28620.391 grad(E)=20.843 E(BOND)=2186.673 E(ANGL)=1393.807 | | E(DIHE)=3935.501 E(IMPR)=327.718 E(VDW )=2346.639 E(ELEC)=-38875.673 | | E(HARM)=0.000 E(CDIH)=16.552 E(NCS )=0.000 E(NOE )=48.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.906 E(kin)=46.266 temperature=1.711 | | Etotal =215.758 grad(E)=0.328 E(BOND)=48.934 E(ANGL)=42.340 | | E(DIHE)=10.527 E(IMPR)=12.388 E(VDW )=108.001 E(ELEC)=235.702 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00940 -0.02410 -0.01104 ang. mom. [amu A/ps] : 176416.70361 363285.39596 -60496.87077 kin. ener. [Kcal/mol] : 0.42891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-24733.514 E(kin)=4016.425 temperature=148.511 | | Etotal =-28749.938 grad(E)=20.676 E(BOND)=2160.526 E(ANGL)=1427.262 | | E(DIHE)=3933.264 E(IMPR)=340.102 E(VDW )=2417.274 E(ELEC)=-39091.318 | | E(HARM)=0.000 E(CDIH)=14.843 E(NCS )=0.000 E(NOE )=48.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1203074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25445.997 E(kin)=4084.437 temperature=151.026 | | Etotal =-29530.434 grad(E)=19.524 E(BOND)=2053.843 E(ANGL)=1224.419 | | E(DIHE)=3923.133 E(IMPR)=295.775 E(VDW )=2457.701 E(ELEC)=-39545.641 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=48.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25175.702 E(kin)=4145.166 temperature=153.271 | | Etotal =-29320.869 grad(E)=19.574 E(BOND)=2050.313 E(ANGL)=1264.632 | | E(DIHE)=3932.127 E(IMPR)=296.256 E(VDW )=2397.131 E(ELEC)=-39324.615 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=48.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.142 E(kin)=48.341 temperature=1.787 | | Etotal =194.225 grad(E)=0.337 E(BOND)=40.075 E(ANGL)=42.757 | | E(DIHE)=3.105 E(IMPR)=11.383 E(VDW )=18.756 E(ELEC)=138.091 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25537.921 E(kin)=4077.107 temperature=150.755 | | Etotal =-29615.028 grad(E)=19.009 E(BOND)=2048.770 E(ANGL)=1189.319 | | E(DIHE)=3934.929 E(IMPR)=301.247 E(VDW )=2614.726 E(ELEC)=-39767.990 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=49.763 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25501.740 E(kin)=4066.467 temperature=150.361 | | Etotal =-29568.207 grad(E)=19.215 E(BOND)=2026.714 E(ANGL)=1219.671 | | E(DIHE)=3942.287 E(IMPR)=288.435 E(VDW )=2546.123 E(ELEC)=-39649.455 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=44.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.843 E(kin)=19.712 temperature=0.729 | | Etotal =22.652 grad(E)=0.133 E(BOND)=35.088 E(ANGL)=18.967 | | E(DIHE)=6.390 E(IMPR)=9.493 E(VDW )=63.903 E(ELEC)=80.101 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25338.721 E(kin)=4105.817 temperature=151.816 | | Etotal =-29444.538 grad(E)=19.395 E(BOND)=2038.514 E(ANGL)=1242.152 | | E(DIHE)=3937.207 E(IMPR)=292.346 E(VDW )=2471.627 E(ELEC)=-39487.035 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=46.443 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.619 E(kin)=53.955 temperature=1.995 | | Etotal =185.505 grad(E)=0.313 E(BOND)=39.469 E(ANGL)=39.992 | | E(DIHE)=7.144 E(IMPR)=11.187 E(VDW )=88.133 E(ELEC)=197.795 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25556.242 E(kin)=4060.309 temperature=150.133 | | Etotal =-29616.551 grad(E)=19.220 E(BOND)=2037.711 E(ANGL)=1207.726 | | E(DIHE)=3928.941 E(IMPR)=297.935 E(VDW )=2513.590 E(ELEC)=-39663.745 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=46.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25550.721 E(kin)=4059.346 temperature=150.098 | | Etotal =-29610.066 grad(E)=19.146 E(BOND)=2016.033 E(ANGL)=1224.442 | | E(DIHE)=3926.834 E(IMPR)=297.036 E(VDW )=2557.979 E(ELEC)=-39694.649 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=48.303 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.194 E(kin)=18.978 temperature=0.702 | | Etotal =20.040 grad(E)=0.090 E(BOND)=40.364 E(ANGL)=18.804 | | E(DIHE)=5.616 E(IMPR)=8.835 E(VDW )=17.961 E(ELEC)=36.500 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=2.919 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-25409.388 E(kin)=4090.326 temperature=151.243 | | Etotal =-29499.714 grad(E)=19.312 E(BOND)=2031.020 E(ANGL)=1236.249 | | E(DIHE)=3933.749 E(IMPR)=293.909 E(VDW )=2500.411 E(ELEC)=-39556.240 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=47.063 | | 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 150 steps ----------------------- | E(kin)+E(total)=212.554 E(kin)=50.405 temperature=1.864 | | Etotal =170.775 grad(E)=0.286 E(BOND)=41.158 E(ANGL)=35.409 | | E(DIHE)=8.274 E(IMPR)=10.693 E(VDW )=83.324 E(ELEC)=190.012 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.302 | | 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 1205146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25541.465 E(kin)=4058.071 temperature=150.051 | | Etotal =-29599.536 grad(E)=19.176 E(BOND)=2045.966 E(ANGL)=1246.911 | | E(DIHE)=3934.284 E(IMPR)=305.620 E(VDW )=2575.865 E(ELEC)=-39777.695 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=55.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25547.873 E(kin)=4054.859 temperature=149.932 | | Etotal =-29602.732 grad(E)=19.136 E(BOND)=2013.234 E(ANGL)=1233.498 | | E(DIHE)=3928.692 E(IMPR)=294.187 E(VDW )=2512.114 E(ELEC)=-39646.564 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=47.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.290 E(kin)=23.176 temperature=0.857 | | Etotal =26.017 grad(E)=0.102 E(BOND)=38.220 E(ANGL)=17.457 | | E(DIHE)=8.911 E(IMPR)=6.096 E(VDW )=32.987 E(ELEC)=72.690 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=2.883 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-25444.009 E(kin)=4081.460 temperature=150.915 | | Etotal =-29525.469 grad(E)=19.268 E(BOND)=2026.574 E(ANGL)=1235.561 | | E(DIHE)=3932.485 E(IMPR)=293.979 E(VDW )=2503.337 E(ELEC)=-39578.821 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=47.084 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.770 E(kin)=47.704 temperature=1.764 | | Etotal =155.024 grad(E)=0.264 E(BOND)=41.170 E(ANGL)=31.905 | | E(DIHE)=8.717 E(IMPR)=9.750 E(VDW )=74.195 E(ELEC)=173.000 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : -0.00099 0.00605 -0.01855 ang. mom. [amu A/ps] :-175881.73591 61884.28467-234843.04813 kin. ener. [Kcal/mol] : 0.20695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-26154.034 E(kin)=3391.046 temperature=125.387 | | Etotal =-29545.080 grad(E)=19.362 E(BOND)=2045.966 E(ANGL)=1293.445 | | E(DIHE)=3934.284 E(IMPR)=313.543 E(VDW )=2575.865 E(ELEC)=-39777.695 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=55.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1206488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26906.835 E(kin)=3435.318 temperature=127.024 | | Etotal =-30342.152 grad(E)=17.748 E(BOND)=1907.833 E(ANGL)=1093.566 | | E(DIHE)=3923.527 E(IMPR)=274.771 E(VDW )=2518.718 E(ELEC)=-40120.861 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=44.569 | | 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)=-26602.974 E(kin)=3473.173 temperature=128.424 | | Etotal =-30076.147 grad(E)=18.096 E(BOND)=1908.682 E(ANGL)=1126.439 | | E(DIHE)=3930.566 E(IMPR)=280.925 E(VDW )=2454.661 E(ELEC)=-39838.546 | | E(HARM)=0.000 E(CDIH)=14.804 E(NCS )=0.000 E(NOE )=46.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.899 E(kin)=44.918 temperature=1.661 | | Etotal =205.064 grad(E)=0.388 E(BOND)=41.836 E(ANGL)=48.499 | | E(DIHE)=4.899 E(IMPR)=10.543 E(VDW )=56.830 E(ELEC)=113.224 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27026.466 E(kin)=3404.881 temperature=125.898 | | Etotal =-30431.348 grad(E)=17.553 E(BOND)=1906.927 E(ANGL)=1067.512 | | E(DIHE)=3924.632 E(IMPR)=272.900 E(VDW )=2713.150 E(ELEC)=-40371.307 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=42.776 | | 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)=-26974.358 E(kin)=3394.053 temperature=125.498 | | Etotal =-30368.411 grad(E)=17.618 E(BOND)=1873.799 E(ANGL)=1093.961 | | E(DIHE)=3927.951 E(IMPR)=266.668 E(VDW )=2608.759 E(ELEC)=-40199.130 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=47.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.415 E(kin)=18.208 temperature=0.673 | | Etotal =33.281 grad(E)=0.169 E(BOND)=32.665 E(ANGL)=16.041 | | E(DIHE)=3.173 E(IMPR)=5.703 E(VDW )=59.589 E(ELEC)=87.772 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26788.666 E(kin)=3433.613 temperature=126.961 | | Etotal =-30222.279 grad(E)=17.857 E(BOND)=1891.240 E(ANGL)=1110.200 | | E(DIHE)=3929.259 E(IMPR)=273.797 E(VDW )=2531.710 E(ELEC)=-40018.838 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=46.688 | | 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 100 steps ----------------------- | E(kin)+E(total)=248.487 E(kin)=52.341 temperature=1.935 | | Etotal =207.205 grad(E)=0.383 E(BOND)=41.386 E(ANGL)=39.603 | | E(DIHE)=4.329 E(IMPR)=11.075 E(VDW )=96.575 E(ELEC)=206.802 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=3.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1210592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27106.380 E(kin)=3393.596 temperature=125.481 | | Etotal =-30499.976 grad(E)=17.330 E(BOND)=1869.594 E(ANGL)=1058.188 | | E(DIHE)=3922.922 E(IMPR)=262.194 E(VDW )=2675.312 E(ELEC)=-40347.767 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=46.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27096.026 E(kin)=3389.756 temperature=125.339 | | Etotal =-30485.782 grad(E)=17.465 E(BOND)=1866.120 E(ANGL)=1065.820 | | E(DIHE)=3930.189 E(IMPR)=261.605 E(VDW )=2698.669 E(ELEC)=-40367.141 | | E(HARM)=0.000 E(CDIH)=14.572 E(NCS )=0.000 E(NOE )=44.384 | | 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)=22.683 E(kin)=16.715 temperature=0.618 | | Etotal =14.918 grad(E)=0.096 E(BOND)=28.530 E(ANGL)=14.154 | | E(DIHE)=4.731 E(IMPR)=8.486 E(VDW )=16.440 E(ELEC)=29.098 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26891.119 E(kin)=3418.994 temperature=126.420 | | Etotal =-30310.113 grad(E)=17.726 E(BOND)=1882.867 E(ANGL)=1095.407 | | E(DIHE)=3929.569 E(IMPR)=269.733 E(VDW )=2587.363 E(ELEC)=-40134.939 | | E(HARM)=0.000 E(CDIH)=13.967 E(NCS )=0.000 E(NOE )=45.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.657 E(kin)=48.445 temperature=1.791 | | Etotal =210.063 grad(E)=0.368 E(BOND)=39.414 E(ANGL)=39.371 | | E(DIHE)=4.489 E(IMPR)=11.782 E(VDW )=111.814 E(ELEC)=236.119 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=3.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1214267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27102.139 E(kin)=3400.935 temperature=125.752 | | Etotal =-30503.074 grad(E)=17.343 E(BOND)=1876.652 E(ANGL)=1086.759 | | E(DIHE)=3936.858 E(IMPR)=265.745 E(VDW )=2638.982 E(ELEC)=-40365.138 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=47.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27095.525 E(kin)=3380.178 temperature=124.985 | | Etotal =-30475.704 grad(E)=17.456 E(BOND)=1856.189 E(ANGL)=1079.638 | | E(DIHE)=3934.689 E(IMPR)=261.559 E(VDW )=2637.618 E(ELEC)=-40301.359 | | E(HARM)=0.000 E(CDIH)=11.953 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.114 E(kin)=14.297 temperature=0.529 | | Etotal =16.702 grad(E)=0.105 E(BOND)=28.027 E(ANGL)=15.200 | | E(DIHE)=3.394 E(IMPR)=7.362 E(VDW )=21.071 E(ELEC)=33.333 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=1.589 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-26942.221 E(kin)=3409.290 temperature=126.061 | | Etotal =-30351.511 grad(E)=17.659 E(BOND)=1876.197 E(ANGL)=1091.465 | | E(DIHE)=3930.849 E(IMPR)=267.689 E(VDW )=2599.927 E(ELEC)=-40176.544 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=45.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.680 E(kin)=45.758 temperature=1.692 | | Etotal =195.719 grad(E)=0.343 E(BOND)=38.664 E(ANGL)=35.594 | | E(DIHE)=4.786 E(IMPR)=11.410 E(VDW )=99.807 E(ELEC)=217.451 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=2.890 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.01755 -0.00440 -0.00689 ang. mom. [amu A/ps] : 52472.88713 -85734.86091 7586.55006 kin. ener. [Kcal/mol] : 0.20314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-27763.237 E(kin)=2702.538 temperature=99.929 | | Etotal =-30465.775 grad(E)=17.464 E(BOND)=1876.652 E(ANGL)=1124.058 | | E(DIHE)=3936.858 E(IMPR)=265.745 E(VDW )=2638.982 E(ELEC)=-40365.138 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=47.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28492.419 E(kin)=2739.777 temperature=101.306 | | Etotal =-31232.197 grad(E)=15.781 E(BOND)=1733.440 E(ANGL)=932.208 | | E(DIHE)=3928.335 E(IMPR)=229.865 E(VDW )=2723.278 E(ELEC)=-40832.670 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=43.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28201.957 E(kin)=2793.652 temperature=103.298 | | Etotal =-30995.609 grad(E)=16.225 E(BOND)=1743.162 E(ANGL)=972.969 | | E(DIHE)=3943.783 E(IMPR)=242.116 E(VDW )=2642.511 E(ELEC)=-40594.041 | | E(HARM)=0.000 E(CDIH)=11.558 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 50 steps ----------------------- | E(kin)+E(total)=219.838 E(kin)=43.944 temperature=1.625 | | Etotal =188.753 grad(E)=0.349 E(BOND)=25.385 E(ANGL)=43.145 | | E(DIHE)=6.281 E(IMPR)=8.860 E(VDW )=40.242 E(ELEC)=160.613 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=2.099 | | 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 1215855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28577.792 E(kin)=2716.286 temperature=100.437 | | Etotal =-31294.078 grad(E)=15.753 E(BOND)=1718.036 E(ANGL)=921.002 | | E(DIHE)=3924.951 E(IMPR)=238.568 E(VDW )=2791.358 E(ELEC)=-40943.457 | | E(HARM)=0.000 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=43.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28543.231 E(kin)=2714.226 temperature=100.361 | | Etotal =-31257.457 grad(E)=15.764 E(BOND)=1716.836 E(ANGL)=933.330 | | E(DIHE)=3924.679 E(IMPR)=234.800 E(VDW )=2783.647 E(ELEC)=-40906.238 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=43.121 | | 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)=20.443 E(kin)=13.652 temperature=0.505 | | Etotal =22.314 grad(E)=0.106 E(BOND)=17.269 E(ANGL)=13.830 | | E(DIHE)=6.205 E(IMPR)=6.278 E(VDW )=23.015 E(ELEC)=42.734 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.064 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28372.594 E(kin)=2753.939 temperature=101.829 | | Etotal =-31126.533 grad(E)=15.995 E(BOND)=1729.999 E(ANGL)=953.149 | | E(DIHE)=3934.231 E(IMPR)=238.458 E(VDW )=2713.079 E(ELEC)=-40750.139 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=42.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.280 E(kin)=51.341 temperature=1.898 | | Etotal =187.627 grad(E)=0.346 E(BOND)=25.388 E(ANGL)=37.672 | | E(DIHE)=11.411 E(IMPR)=8.505 E(VDW )=77.810 E(ELEC)=195.392 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.118 | | 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 1216005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28603.698 E(kin)=2702.775 temperature=99.937 | | Etotal =-31306.472 grad(E)=15.775 E(BOND)=1705.277 E(ANGL)=930.094 | | E(DIHE)=3923.069 E(IMPR)=239.893 E(VDW )=2782.830 E(ELEC)=-40943.407 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=43.081 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28607.068 E(kin)=2707.529 temperature=100.113 | | Etotal =-31314.597 grad(E)=15.673 E(BOND)=1712.111 E(ANGL)=928.022 | | E(DIHE)=3924.083 E(IMPR)=237.546 E(VDW )=2739.721 E(ELEC)=-40913.046 | | E(HARM)=0.000 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=44.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.408 E(kin)=14.542 temperature=0.538 | | Etotal =14.580 grad(E)=0.090 E(BOND)=13.755 E(ANGL)=9.482 | | E(DIHE)=2.654 E(IMPR)=3.884 E(VDW )=30.370 E(ELEC)=27.707 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28450.752 E(kin)=2738.469 temperature=101.257 | | Etotal =-31189.221 grad(E)=15.888 E(BOND)=1724.036 E(ANGL)=944.774 | | E(DIHE)=3930.848 E(IMPR)=238.154 E(VDW )=2721.959 E(ELEC)=-40804.442 | | E(HARM)=0.000 E(CDIH)=12.034 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.908 E(kin)=48.025 temperature=1.776 | | Etotal =177.199 grad(E)=0.325 E(BOND)=23.746 E(ANGL)=33.413 | | E(DIHE)=10.585 E(IMPR)=7.310 E(VDW )=67.093 E(ELEC)=177.779 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28555.991 E(kin)=2714.997 temperature=100.389 | | Etotal =-31270.987 grad(E)=15.874 E(BOND)=1741.469 E(ANGL)=952.319 | | E(DIHE)=3924.548 E(IMPR)=245.353 E(VDW )=2758.894 E(ELEC)=-40953.642 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=45.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28577.560 E(kin)=2699.223 temperature=99.806 | | Etotal =-31276.782 grad(E)=15.715 E(BOND)=1719.880 E(ANGL)=927.312 | | E(DIHE)=3931.982 E(IMPR)=236.562 E(VDW )=2725.291 E(ELEC)=-40871.967 | | E(HARM)=0.000 E(CDIH)=11.546 E(NCS )=0.000 E(NOE )=42.612 | | 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)=18.081 E(kin)=15.201 temperature=0.562 | | Etotal =21.585 grad(E)=0.129 E(BOND)=15.707 E(ANGL)=15.916 | | E(DIHE)=4.999 E(IMPR)=7.846 E(VDW )=32.112 E(ELEC)=40.065 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=2.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28482.454 E(kin)=2728.657 temperature=100.894 | | Etotal =-31211.111 grad(E)=15.844 E(BOND)=1722.997 E(ANGL)=940.408 | | E(DIHE)=3931.131 E(IMPR)=237.756 E(VDW )=2722.792 E(ELEC)=-40821.323 | | E(HARM)=0.000 E(CDIH)=11.912 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.579 E(kin)=45.567 temperature=1.685 | | Etotal =158.442 grad(E)=0.298 E(BOND)=22.087 E(ANGL)=30.949 | | E(DIHE)=9.514 E(IMPR)=7.480 E(VDW )=60.299 E(ELEC)=157.988 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00610 0.00660 0.00349 ang. mom. [amu A/ps] : 10755.27154 41473.77467-151526.99683 kin. ener. [Kcal/mol] : 0.05033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-29234.581 E(kin)=2036.406 temperature=75.298 | | Etotal =-31270.987 grad(E)=15.874 E(BOND)=1741.469 E(ANGL)=952.319 | | E(DIHE)=3924.548 E(IMPR)=245.353 E(VDW )=2758.894 E(ELEC)=-40953.642 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=45.290 | | 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 1219963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29948.278 E(kin)=2070.947 temperature=76.575 | | Etotal =-32019.225 grad(E)=13.770 E(BOND)=1583.784 E(ANGL)=789.968 | | E(DIHE)=3913.419 E(IMPR)=204.420 E(VDW )=2798.799 E(ELEC)=-41365.487 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=44.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-29681.021 E(kin)=2115.460 temperature=78.221 | | Etotal =-31796.481 grad(E)=14.335 E(BOND)=1598.405 E(ANGL)=825.789 | | E(DIHE)=3921.638 E(IMPR)=217.987 E(VDW )=2738.321 E(ELEC)=-41151.466 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=41.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.712 E(kin)=47.841 temperature=1.769 | | Etotal =184.415 grad(E)=0.440 E(BOND)=35.425 E(ANGL)=34.205 | | E(DIHE)=4.331 E(IMPR)=10.494 E(VDW )=31.511 E(ELEC)=132.546 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.277 | | 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 1220269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30054.265 E(kin)=2044.039 temperature=75.580 | | Etotal =-32098.303 grad(E)=13.523 E(BOND)=1568.338 E(ANGL)=779.779 | | E(DIHE)=3920.711 E(IMPR)=203.955 E(VDW )=2957.685 E(ELEC)=-41582.196 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=41.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30016.526 E(kin)=2040.209 temperature=75.438 | | Etotal =-32056.735 grad(E)=13.785 E(BOND)=1564.279 E(ANGL)=785.600 | | E(DIHE)=3922.040 E(IMPR)=205.663 E(VDW )=2879.301 E(ELEC)=-41470.066 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=43.995 | | 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)=31.942 E(kin)=18.029 temperature=0.667 | | Etotal =32.345 grad(E)=0.208 E(BOND)=21.215 E(ANGL)=13.701 | | E(DIHE)=3.760 E(IMPR)=5.850 E(VDW )=44.726 E(ELEC)=67.331 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=1.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29848.773 E(kin)=2077.834 temperature=76.830 | | Etotal =-31926.608 grad(E)=14.060 E(BOND)=1581.342 E(ANGL)=805.695 | | E(DIHE)=3921.839 E(IMPR)=211.825 E(VDW )=2808.811 E(ELEC)=-41310.766 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=42.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.756 E(kin)=52.178 temperature=1.929 | | Etotal =185.635 grad(E)=0.440 E(BOND)=33.818 E(ANGL)=32.903 | | E(DIHE)=4.060 E(IMPR)=10.495 E(VDW )=80.408 E(ELEC)=190.859 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=2.220 | | 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 1222544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30061.760 E(kin)=2041.748 temperature=75.495 | | Etotal =-32103.508 grad(E)=13.668 E(BOND)=1570.956 E(ANGL)=774.053 | | E(DIHE)=3923.455 E(IMPR)=199.963 E(VDW )=2930.365 E(ELEC)=-41557.313 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=45.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30066.839 E(kin)=2029.697 temperature=75.050 | | Etotal =-32096.536 grad(E)=13.701 E(BOND)=1552.842 E(ANGL)=790.867 | | E(DIHE)=3925.867 E(IMPR)=202.927 E(VDW )=2925.030 E(ELEC)=-41546.520 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=40.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.230 E(kin)=14.446 temperature=0.534 | | Etotal =15.827 grad(E)=0.156 E(BOND)=16.100 E(ANGL)=11.957 | | E(DIHE)=5.224 E(IMPR)=5.408 E(VDW )=24.148 E(ELEC)=25.139 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.695 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-29921.462 E(kin)=2061.789 temperature=76.236 | | Etotal =-31983.251 grad(E)=13.940 E(BOND)=1571.842 E(ANGL)=800.752 | | E(DIHE)=3923.181 E(IMPR)=208.859 E(VDW )=2847.551 E(ELEC)=-41389.351 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=42.221 | | 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)=213.966 E(kin)=48.985 temperature=1.811 | | Etotal =171.680 grad(E)=0.407 E(BOND)=32.083 E(ANGL)=28.606 | | E(DIHE)=4.867 E(IMPR)=10.038 E(VDW )=86.638 E(ELEC)=191.955 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1224033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30049.284 E(kin)=2005.942 temperature=74.171 | | Etotal =-32055.227 grad(E)=13.856 E(BOND)=1589.827 E(ANGL)=819.911 | | E(DIHE)=3919.667 E(IMPR)=202.765 E(VDW )=2920.267 E(ELEC)=-41561.808 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=42.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30065.873 E(kin)=2026.242 temperature=74.922 | | Etotal =-32092.116 grad(E)=13.700 E(BOND)=1559.556 E(ANGL)=783.209 | | E(DIHE)=3926.385 E(IMPR)=204.102 E(VDW )=2925.082 E(ELEC)=-41542.119 | | E(HARM)=0.000 E(CDIH)=10.785 E(NCS )=0.000 E(NOE )=40.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.084 E(kin)=11.451 temperature=0.423 | | Etotal =14.080 grad(E)=0.096 E(BOND)=20.276 E(ANGL)=14.781 | | E(DIHE)=5.155 E(IMPR)=4.141 E(VDW )=4.881 E(ELEC)=17.372 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=1.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29957.565 E(kin)=2052.902 temperature=75.908 | | Etotal =-32010.467 grad(E)=13.880 E(BOND)=1568.770 E(ANGL)=796.366 | | E(DIHE)=3923.982 E(IMPR)=207.670 E(VDW )=2866.934 E(ELEC)=-41427.543 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=41.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.591 E(kin)=45.490 temperature=1.682 | | Etotal =156.132 grad(E)=0.371 E(BOND)=30.051 E(ANGL)=26.945 | | E(DIHE)=5.132 E(IMPR)=9.171 E(VDW )=82.236 E(ELEC)=179.127 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=2.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00990 -0.01172 -0.00141 ang. mom. [amu A/ps] : -70363.37685 12492.59552 -13443.23650 kin. ener. [Kcal/mol] : 0.12869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-30697.395 E(kin)=1357.832 temperature=50.207 | | Etotal =-32055.227 grad(E)=13.856 E(BOND)=1589.827 E(ANGL)=819.911 | | E(DIHE)=3919.667 E(IMPR)=202.765 E(VDW )=2920.267 E(ELEC)=-41561.808 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=42.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31437.302 E(kin)=1376.388 temperature=50.893 | | Etotal =-32813.690 grad(E)=11.417 E(BOND)=1425.379 E(ANGL)=653.170 | | E(DIHE)=3913.681 E(IMPR)=175.769 E(VDW )=2938.707 E(ELEC)=-41971.094 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=40.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31169.970 E(kin)=1442.384 temperature=53.333 | | Etotal =-32612.354 grad(E)=11.814 E(BOND)=1432.273 E(ANGL)=679.030 | | E(DIHE)=3917.059 E(IMPR)=180.784 E(VDW )=2882.808 E(ELEC)=-41754.016 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=39.198 | | 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)=226.930 E(kin)=52.388 temperature=1.937 | | Etotal =186.333 grad(E)=0.555 E(BOND)=32.599 E(ANGL)=37.937 | | E(DIHE)=3.300 E(IMPR)=6.263 E(VDW )=35.739 E(ELEC)=148.391 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.618 | | 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 1225354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31522.571 E(kin)=1353.296 temperature=50.039 | | Etotal =-32875.866 grad(E)=11.073 E(BOND)=1429.794 E(ANGL)=652.967 | | E(DIHE)=3913.944 E(IMPR)=170.568 E(VDW )=3064.769 E(ELEC)=-42158.703 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=39.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31490.096 E(kin)=1361.637 temperature=50.348 | | Etotal =-32851.733 grad(E)=11.191 E(BOND)=1402.115 E(ANGL)=653.741 | | E(DIHE)=3918.075 E(IMPR)=172.426 E(VDW )=3020.043 E(ELEC)=-42067.330 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=38.590 | | 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)=23.373 E(kin)=16.597 temperature=0.614 | | Etotal =25.755 grad(E)=0.207 E(BOND)=28.976 E(ANGL)=14.714 | | E(DIHE)=2.382 E(IMPR)=4.186 E(VDW )=40.600 E(ELEC)=73.524 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=2.213 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31330.033 E(kin)=1402.010 temperature=51.841 | | Etotal =-32732.043 grad(E)=11.502 E(BOND)=1417.194 E(ANGL)=666.386 | | E(DIHE)=3917.567 E(IMPR)=176.605 E(VDW )=2951.425 E(ELEC)=-41910.673 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=38.894 | | 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 100 steps ----------------------- | E(kin)+E(total)=227.249 E(kin)=56.036 temperature=2.072 | | Etotal =178.933 grad(E)=0.522 E(BOND)=34.330 E(ANGL)=31.428 | | E(DIHE)=2.922 E(IMPR)=6.770 E(VDW )=78.557 E(ELEC)=195.587 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=1.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1226211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31492.829 E(kin)=1360.335 temperature=50.300 | | Etotal =-32853.164 grad(E)=11.207 E(BOND)=1417.578 E(ANGL)=648.621 | | E(DIHE)=3912.876 E(IMPR)=175.401 E(VDW )=3005.922 E(ELEC)=-42062.737 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=39.045 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31513.560 E(kin)=1348.888 temperature=49.876 | | Etotal =-32862.448 grad(E)=11.157 E(BOND)=1404.267 E(ANGL)=641.373 | | E(DIHE)=3916.355 E(IMPR)=171.808 E(VDW )=3049.450 E(ELEC)=-42097.152 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=39.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.722 E(kin)=12.344 temperature=0.456 | | Etotal =16.720 grad(E)=0.152 E(BOND)=30.778 E(ANGL)=14.266 | | E(DIHE)=1.986 E(IMPR)=4.041 E(VDW )=13.151 E(ELEC)=29.164 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=1.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31391.209 E(kin)=1384.303 temperature=51.186 | | Etotal =-32775.512 grad(E)=11.387 E(BOND)=1412.885 E(ANGL)=658.048 | | E(DIHE)=3917.163 E(IMPR)=175.006 E(VDW )=2984.100 E(ELEC)=-41972.833 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=39.243 | | 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 150 steps ----------------------- | E(kin)+E(total)=204.803 E(kin)=52.642 temperature=1.946 | | Etotal =158.798 grad(E)=0.465 E(BOND)=33.743 E(ANGL)=29.417 | | E(DIHE)=2.708 E(IMPR)=6.412 E(VDW )=79.417 E(ELEC)=183.068 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=1.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31450.610 E(kin)=1345.865 temperature=49.765 | | Etotal =-32796.474 grad(E)=11.456 E(BOND)=1421.165 E(ANGL)=670.283 | | E(DIHE)=3915.936 E(IMPR)=183.743 E(VDW )=2941.825 E(ELEC)=-41982.815 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=42.479 | | 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)=-31477.012 E(kin)=1347.129 temperature=49.811 | | Etotal =-32824.141 grad(E)=11.226 E(BOND)=1407.758 E(ANGL)=657.992 | | E(DIHE)=3913.222 E(IMPR)=173.501 E(VDW )=2938.438 E(ELEC)=-41964.072 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.961 E(kin)=10.701 temperature=0.396 | | Etotal =17.017 grad(E)=0.128 E(BOND)=29.418 E(ANGL)=10.716 | | E(DIHE)=2.593 E(IMPR)=4.274 E(VDW )=23.142 E(ELEC)=40.651 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.910 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-31412.660 E(kin)=1375.009 temperature=50.842 | | Etotal =-32787.669 grad(E)=11.347 E(BOND)=1411.603 E(ANGL)=658.034 | | E(DIHE)=3916.178 E(IMPR)=174.630 E(VDW )=2972.685 E(ELEC)=-41970.643 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=39.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.313 E(kin)=48.643 temperature=1.799 | | Etotal =139.386 grad(E)=0.413 E(BOND)=32.791 E(ANGL)=26.033 | | E(DIHE)=3.177 E(IMPR)=5.986 E(VDW )=72.492 E(ELEC)=159.884 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.963 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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 9073 SELRPN: 1413 atoms have been selected out of 9073 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 9073 SELRPN: 1413 atoms have been selected out of 9073 SELRPN: 1413 atoms have been selected out of 9073 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 SELRPN: 9073 atoms have been selected out of 9073 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 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 SELRPN: 15 atoms have been selected out of 9073 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 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 SELRPN: 6 atoms have been selected out of 9073 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 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 SELRPN: 12 atoms have been selected out of 9073 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 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 SELRPN: 8 atoms have been selected out of 9073 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 161 atoms have been selected out of 9073 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 SELRPN: 173 atoms have been selected out of 9073 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9073 atoms have been selected out of 9073 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= 27219 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/ps] : 0.00032 -0.00446 0.00756 ang. mom. [amu A/ps] : 56342.11720 4720.92654 136588.29819 kin. ener. [Kcal/mol] : 0.04179 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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)=-32112.817 E(kin)=683.658 temperature=25.279 | | Etotal =-32796.474 grad(E)=11.456 E(BOND)=1421.165 E(ANGL)=670.283 | | E(DIHE)=3915.936 E(IMPR)=183.743 E(VDW )=2941.825 E(ELEC)=-41982.815 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=42.479 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32851.975 E(kin)=703.233 temperature=26.003 | | Etotal =-33555.208 grad(E)=7.915 E(BOND)=1249.585 E(ANGL)=515.609 | | E(DIHE)=3906.601 E(IMPR)=144.834 E(VDW )=3016.299 E(ELEC)=-42433.194 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=35.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32586.053 E(kin)=766.088 temperature=28.327 | | Etotal =-33352.141 grad(E)=8.647 E(BOND)=1271.045 E(ANGL)=546.152 | | E(DIHE)=3910.387 E(IMPR)=150.895 E(VDW )=2934.174 E(ELEC)=-42211.980 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=37.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.896 E(kin)=52.485 temperature=1.941 | | Etotal =183.933 grad(E)=0.760 E(BOND)=32.283 E(ANGL)=32.183 | | E(DIHE)=4.312 E(IMPR)=7.815 E(VDW )=34.797 E(ELEC)=143.178 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=2.898 | | 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 1228446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32942.941 E(kin)=684.295 temperature=25.302 | | Etotal =-33627.236 grad(E)=7.482 E(BOND)=1258.220 E(ANGL)=493.448 | | E(DIHE)=3903.420 E(IMPR)=141.791 E(VDW )=3214.735 E(ELEC)=-42684.849 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=35.619 | | 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)=-32905.976 E(kin)=686.507 temperature=25.384 | | Etotal =-33592.483 grad(E)=7.792 E(BOND)=1243.999 E(ANGL)=504.255 | | E(DIHE)=3907.016 E(IMPR)=142.450 E(VDW )=3136.280 E(ELEC)=-42572.051 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=35.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.862 E(kin)=14.905 temperature=0.551 | | Etotal =26.357 grad(E)=0.289 E(BOND)=15.406 E(ANGL)=11.776 | | E(DIHE)=1.606 E(IMPR)=2.377 E(VDW )=55.031 E(ELEC)=75.233 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=0.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32746.014 E(kin)=726.298 temperature=26.855 | | Etotal =-33472.312 grad(E)=8.219 E(BOND)=1257.522 E(ANGL)=525.203 | | E(DIHE)=3908.702 E(IMPR)=146.673 E(VDW )=3035.227 E(ELEC)=-42392.015 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=36.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.243 E(kin)=55.423 temperature=2.049 | | Etotal =178.057 grad(E)=0.716 E(BOND)=28.682 E(ANGL)=32.032 | | E(DIHE)=3.664 E(IMPR)=7.155 E(VDW )=111.047 E(ELEC)=213.290 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=2.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1229238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32930.837 E(kin)=686.989 temperature=25.402 | | Etotal =-33617.826 grad(E)=7.602 E(BOND)=1243.588 E(ANGL)=500.426 | | E(DIHE)=3895.506 E(IMPR)=139.346 E(VDW )=3116.760 E(ELEC)=-42561.313 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32940.299 E(kin)=674.919 temperature=24.956 | | Etotal =-33615.218 grad(E)=7.698 E(BOND)=1241.787 E(ANGL)=501.735 | | E(DIHE)=3901.112 E(IMPR)=141.852 E(VDW )=3173.674 E(ELEC)=-42621.661 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=37.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.716 E(kin)=10.969 temperature=0.406 | | Etotal =12.531 grad(E)=0.189 E(BOND)=14.694 E(ANGL)=8.597 | | E(DIHE)=2.265 E(IMPR)=2.367 E(VDW )=31.251 E(ELEC)=39.617 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32810.776 E(kin)=709.171 temperature=26.222 | | Etotal =-33519.947 grad(E)=8.046 E(BOND)=1252.277 E(ANGL)=517.381 | | E(DIHE)=3906.172 E(IMPR)=145.066 E(VDW )=3081.376 E(ELEC)=-42468.564 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=36.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.211 E(kin)=51.716 temperature=1.912 | | Etotal =160.395 grad(E)=0.643 E(BOND)=25.989 E(ANGL)=28.828 | | E(DIHE)=4.844 E(IMPR)=6.416 E(VDW )=113.163 E(ELEC)=206.327 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.004 | | 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 1229783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32877.596 E(kin)=657.158 temperature=24.299 | | Etotal =-33534.754 grad(E)=8.086 E(BOND)=1256.780 E(ANGL)=522.335 | | E(DIHE)=3902.011 E(IMPR)=141.230 E(VDW )=3081.429 E(ELEC)=-42484.318 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=37.336 | | 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)=-32913.733 E(kin)=669.270 temperature=24.747 | | Etotal =-33583.003 grad(E)=7.777 E(BOND)=1239.820 E(ANGL)=504.482 | | E(DIHE)=3901.423 E(IMPR)=140.049 E(VDW )=3091.153 E(ELEC)=-42507.034 | | E(HARM)=0.000 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=37.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.319 E(kin)=8.741 temperature=0.323 | | Etotal =23.030 grad(E)=0.129 E(BOND)=15.452 E(ANGL)=8.756 | | E(DIHE)=2.551 E(IMPR)=1.790 E(VDW )=9.682 E(ELEC)=24.163 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32836.515 E(kin)=699.196 temperature=25.853 | | Etotal =-33535.711 grad(E)=7.978 E(BOND)=1249.163 E(ANGL)=514.156 | | E(DIHE)=3904.984 E(IMPR)=143.812 E(VDW )=3083.820 E(ELEC)=-42478.181 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=37.021 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.292 E(kin)=48.203 temperature=1.782 | | Etotal =142.032 grad(E)=0.573 E(BOND)=24.400 E(ANGL)=25.955 | | E(DIHE)=4.843 E(IMPR)=6.033 E(VDW )=98.213 E(ELEC)=179.866 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.69982 0.70020 -10.11869 velocity [A/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= 27219 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33534.754 grad(E)=8.086 E(BOND)=1256.780 E(ANGL)=522.335 | | E(DIHE)=3902.011 E(IMPR)=141.230 E(VDW )=3081.429 E(ELEC)=-42484.318 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=37.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33542.762 grad(E)=7.931 E(BOND)=1253.067 E(ANGL)=518.801 | | E(DIHE)=3901.984 E(IMPR)=140.612 E(VDW )=3081.356 E(ELEC)=-42484.357 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=37.331 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33607.828 grad(E)=6.587 E(BOND)=1222.253 E(ANGL)=490.408 | | E(DIHE)=3901.764 E(IMPR)=135.945 E(VDW )=3080.760 E(ELEC)=-42484.708 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=37.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33744.704 grad(E)=4.516 E(BOND)=1140.232 E(ANGL)=439.274 | | E(DIHE)=3901.301 E(IMPR)=135.528 E(VDW )=3079.269 E(ELEC)=-42486.354 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=37.126 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33776.923 grad(E)=6.834 E(BOND)=1102.375 E(ANGL)=429.498 | | E(DIHE)=3901.426 E(IMPR)=155.111 E(VDW )=3077.658 E(ELEC)=-42488.606 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=36.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33788.125 grad(E)=4.274 E(BOND)=1111.375 E(ANGL)=431.754 | | E(DIHE)=3901.350 E(IMPR)=131.403 E(VDW )=3078.116 E(ELEC)=-42487.851 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=36.912 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33838.484 grad(E)=2.392 E(BOND)=1089.229 E(ANGL)=418.881 | | E(DIHE)=3900.651 E(IMPR)=122.581 E(VDW )=3076.120 E(ELEC)=-42491.237 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=36.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-33843.271 grad(E)=2.882 E(BOND)=1087.134 E(ANGL)=416.563 | | E(DIHE)=3900.411 E(IMPR)=124.661 E(VDW )=3075.447 E(ELEC)=-42492.651 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=36.476 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33858.063 grad(E)=3.731 E(BOND)=1082.865 E(ANGL)=411.808 | | E(DIHE)=3899.477 E(IMPR)=128.377 E(VDW )=3072.735 E(ELEC)=-42498.176 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=36.194 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-33861.058 grad(E)=2.510 E(BOND)=1083.177 E(ANGL)=412.570 | | E(DIHE)=3899.725 E(IMPR)=121.634 E(VDW )=3073.485 E(ELEC)=-42496.568 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=36.272 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33880.475 grad(E)=1.946 E(BOND)=1078.557 E(ANGL)=408.426 | | E(DIHE)=3899.273 E(IMPR)=119.209 E(VDW )=3070.966 E(ELEC)=-42501.651 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=36.057 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-33885.146 grad(E)=2.862 E(BOND)=1077.697 E(ANGL)=406.718 | | E(DIHE)=3898.974 E(IMPR)=123.269 E(VDW )=3069.117 E(ELEC)=-42505.645 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=35.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33910.914 grad(E)=2.535 E(BOND)=1077.723 E(ANGL)=402.335 | | E(DIHE)=3898.055 E(IMPR)=121.033 E(VDW )=3063.719 E(ELEC)=-42517.859 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=35.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33911.039 grad(E)=2.717 E(BOND)=1078.164 E(ANGL)=402.266 | | E(DIHE)=3897.995 E(IMPR)=121.919 E(VDW )=3063.350 E(ELEC)=-42518.769 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=35.474 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33929.108 grad(E)=2.950 E(BOND)=1080.622 E(ANGL)=399.308 | | E(DIHE)=3897.447 E(IMPR)=125.396 E(VDW )=3058.059 E(ELEC)=-42533.255 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=35.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-33930.077 grad(E)=2.355 E(BOND)=1079.346 E(ANGL)=399.347 | | E(DIHE)=3897.529 E(IMPR)=121.940 E(VDW )=3058.955 E(ELEC)=-42530.602 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=35.215 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-33951.330 grad(E)=1.717 E(BOND)=1078.722 E(ANGL)=396.098 | | E(DIHE)=3897.286 E(IMPR)=118.802 E(VDW )=3055.710 E(ELEC)=-42541.286 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=35.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-33957.917 grad(E)=2.491 E(BOND)=1082.512 E(ANGL)=395.626 | | E(DIHE)=3897.145 E(IMPR)=121.663 E(VDW )=3053.091 E(ELEC)=-42551.337 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=35.019 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-33987.984 grad(E)=2.596 E(BOND)=1082.944 E(ANGL)=393.526 | | E(DIHE)=3896.553 E(IMPR)=122.628 E(VDW )=3049.071 E(ELEC)=-42576.374 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=34.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-33988.179 grad(E)=2.814 E(BOND)=1083.658 E(ANGL)=393.855 | | E(DIHE)=3896.514 E(IMPR)=123.790 E(VDW )=3048.823 E(ELEC)=-42578.544 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=34.912 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-33993.899 grad(E)=5.132 E(BOND)=1090.701 E(ANGL)=395.895 | | E(DIHE)=3896.356 E(IMPR)=138.429 E(VDW )=3047.342 E(ELEC)=-42606.108 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=34.843 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-34004.887 grad(E)=2.541 E(BOND)=1085.069 E(ANGL)=393.827 | | E(DIHE)=3896.389 E(IMPR)=122.425 E(VDW )=3047.655 E(ELEC)=-42593.805 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=34.860 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34022.050 grad(E)=1.489 E(BOND)=1086.030 E(ANGL)=391.827 | | E(DIHE)=3896.623 E(IMPR)=118.584 E(VDW )=3047.327 E(ELEC)=-42605.507 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=34.809 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-34023.284 grad(E)=1.804 E(BOND)=1087.882 E(ANGL)=391.823 | | E(DIHE)=3896.722 E(IMPR)=119.552 E(VDW )=3047.364 E(ELEC)=-42609.577 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=34.796 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34033.190 grad(E)=1.722 E(BOND)=1087.482 E(ANGL)=389.895 | | E(DIHE)=3896.865 E(IMPR)=118.576 E(VDW )=3047.023 E(ELEC)=-42615.927 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=34.756 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-34033.238 grad(E)=1.845 E(BOND)=1087.598 E(ANGL)=389.846 | | E(DIHE)=3896.880 E(IMPR)=118.933 E(VDW )=3047.012 E(ELEC)=-42616.399 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=34.754 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34044.062 grad(E)=1.748 E(BOND)=1085.966 E(ANGL)=387.976 | | E(DIHE)=3896.693 E(IMPR)=117.813 E(VDW )=3046.711 E(ELEC)=-42622.305 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=34.711 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34044.146 grad(E)=1.908 E(BOND)=1086.012 E(ANGL)=387.924 | | E(DIHE)=3896.679 E(IMPR)=118.293 E(VDW )=3046.705 E(ELEC)=-42622.869 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=34.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34057.917 grad(E)=1.613 E(BOND)=1083.183 E(ANGL)=385.699 | | E(DIHE)=3896.685 E(IMPR)=116.946 E(VDW )=3046.782 E(ELEC)=-42630.362 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=34.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34058.933 grad(E)=2.079 E(BOND)=1083.123 E(ANGL)=385.596 | | E(DIHE)=3896.717 E(IMPR)=118.516 E(VDW )=3046.947 E(ELEC)=-42633.011 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=34.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-34068.966 grad(E)=2.485 E(BOND)=1081.976 E(ANGL)=385.997 | | E(DIHE)=3897.020 E(IMPR)=120.553 E(VDW )=3047.692 E(ELEC)=-42645.220 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=34.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-34070.125 grad(E)=1.811 E(BOND)=1081.566 E(ANGL)=385.470 | | E(DIHE)=3896.931 E(IMPR)=117.732 E(VDW )=3047.407 E(ELEC)=-42642.259 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=34.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34080.501 grad(E)=1.152 E(BOND)=1080.263 E(ANGL)=384.976 | | E(DIHE)=3896.626 E(IMPR)=116.129 E(VDW )=3047.907 E(ELEC)=-42649.390 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=34.838 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34081.031 grad(E)=1.386 E(BOND)=1080.643 E(ANGL)=385.216 | | E(DIHE)=3896.558 E(IMPR)=116.838 E(VDW )=3048.120 E(ELEC)=-42651.400 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=34.868 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-34088.466 grad(E)=1.379 E(BOND)=1079.455 E(ANGL)=383.879 | | E(DIHE)=3896.138 E(IMPR)=116.065 E(VDW )=3048.835 E(ELEC)=-42656.038 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=34.950 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-34088.683 grad(E)=1.633 E(BOND)=1079.516 E(ANGL)=383.814 | | E(DIHE)=3896.061 E(IMPR)=116.630 E(VDW )=3049.008 E(ELEC)=-42656.973 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=34.968 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34094.785 grad(E)=2.019 E(BOND)=1079.261 E(ANGL)=382.791 | | E(DIHE)=3895.532 E(IMPR)=117.603 E(VDW )=3050.210 E(ELEC)=-42663.695 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=35.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-34095.048 grad(E)=1.654 E(BOND)=1079.118 E(ANGL)=382.837 | | E(DIHE)=3895.617 E(IMPR)=116.498 E(VDW )=3049.982 E(ELEC)=-42662.564 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=35.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34104.459 grad(E)=1.131 E(BOND)=1078.879 E(ANGL)=381.980 | | E(DIHE)=3895.147 E(IMPR)=115.255 E(VDW )=3051.239 E(ELEC)=-42670.435 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=35.184 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-34107.257 grad(E)=1.543 E(BOND)=1080.570 E(ANGL)=382.395 | | E(DIHE)=3894.763 E(IMPR)=116.458 E(VDW )=3052.629 E(ELEC)=-42677.609 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=35.307 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34113.987 grad(E)=2.314 E(BOND)=1083.073 E(ANGL)=382.826 | | E(DIHE)=3894.706 E(IMPR)=120.013 E(VDW )=3055.696 E(ELEC)=-42694.051 | | E(HARM)=0.000 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=35.508 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-34115.039 grad(E)=1.641 E(BOND)=1081.887 E(ANGL)=382.375 | | E(DIHE)=3894.701 E(IMPR)=117.176 E(VDW )=3054.792 E(ELEC)=-42689.650 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=35.450 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34123.959 grad(E)=1.214 E(BOND)=1083.500 E(ANGL)=381.958 | | E(DIHE)=3895.066 E(IMPR)=115.739 E(VDW )=3057.000 E(ELEC)=-42701.110 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=35.553 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34124.153 grad(E)=1.393 E(BOND)=1084.170 E(ANGL)=382.122 | | E(DIHE)=3895.136 E(IMPR)=116.119 E(VDW )=3057.423 E(ELEC)=-42703.059 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=35.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34131.031 grad(E)=1.483 E(BOND)=1083.996 E(ANGL)=379.729 | | E(DIHE)=3895.526 E(IMPR)=116.730 E(VDW )=3059.396 E(ELEC)=-42710.294 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=35.599 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34131.048 grad(E)=1.559 E(BOND)=1084.061 E(ANGL)=379.651 | | E(DIHE)=3895.550 E(IMPR)=116.965 E(VDW )=3059.508 E(ELEC)=-42710.670 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=35.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34136.830 grad(E)=1.633 E(BOND)=1084.324 E(ANGL)=377.681 | | E(DIHE)=3895.802 E(IMPR)=117.037 E(VDW )=3061.749 E(ELEC)=-42717.180 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=35.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34136.984 grad(E)=1.389 E(BOND)=1084.077 E(ANGL)=377.834 | | E(DIHE)=3895.763 E(IMPR)=116.439 E(VDW )=3061.413 E(ELEC)=-42716.281 | | E(HARM)=0.000 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=35.586 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34142.732 grad(E)=1.022 E(BOND)=1084.015 E(ANGL)=376.865 | | E(DIHE)=3895.809 E(IMPR)=115.018 E(VDW )=3063.102 E(ELEC)=-42721.232 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=35.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-34143.033 grad(E)=1.252 E(BOND)=1084.293 E(ANGL)=376.765 | | E(DIHE)=3895.840 E(IMPR)=115.416 E(VDW )=3063.622 E(ELEC)=-42722.645 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=35.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-34148.357 grad(E)=1.338 E(BOND)=1084.326 E(ANGL)=376.607 | | E(DIHE)=3895.776 E(IMPR)=115.458 E(VDW )=3065.424 E(ELEC)=-42729.698 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=35.510 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-34148.395 grad(E)=1.455 E(BOND)=1084.430 E(ANGL)=376.660 | | E(DIHE)=3895.773 E(IMPR)=115.721 E(VDW )=3065.599 E(ELEC)=-42730.340 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=35.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34153.697 grad(E)=1.231 E(BOND)=1084.469 E(ANGL)=377.074 | | E(DIHE)=3895.661 E(IMPR)=115.335 E(VDW )=3067.580 E(ELEC)=-42737.669 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=35.481 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34153.698 grad(E)=1.217 E(BOND)=1084.457 E(ANGL)=377.062 | | E(DIHE)=3895.662 E(IMPR)=115.302 E(VDW )=3067.557 E(ELEC)=-42737.589 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=35.481 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34159.183 grad(E)=0.813 E(BOND)=1082.446 E(ANGL)=375.961 | | E(DIHE)=3895.633 E(IMPR)=114.467 E(VDW )=3069.028 E(ELEC)=-42740.487 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=35.471 | | 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= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-34160.850 grad(E)=1.085 E(BOND)=1081.840 E(ANGL)=375.733 | | E(DIHE)=3895.657 E(IMPR)=114.823 E(VDW )=3070.529 E(ELEC)=-42743.170 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=35.467 | | 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= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-34164.445 grad(E)=1.659 E(BOND)=1079.552 E(ANGL)=374.026 | | E(DIHE)=3895.824 E(IMPR)=116.237 E(VDW )=3073.262 E(ELEC)=-42746.963 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=35.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-34165.004 grad(E)=1.179 E(BOND)=1079.828 E(ANGL)=374.267 | | E(DIHE)=3895.765 E(IMPR)=114.952 E(VDW )=3072.494 E(ELEC)=-42745.950 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=35.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34168.546 grad(E)=1.161 E(BOND)=1079.625 E(ANGL)=373.431 | | E(DIHE)=3895.779 E(IMPR)=114.890 E(VDW )=3074.618 E(ELEC)=-42750.517 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=35.441 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-34168.625 grad(E)=0.999 E(BOND)=1079.529 E(ANGL)=373.451 | | E(DIHE)=3895.774 E(IMPR)=114.593 E(VDW )=3074.334 E(ELEC)=-42749.931 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=35.441 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-34171.896 grad(E)=0.849 E(BOND)=1080.497 E(ANGL)=373.367 | | E(DIHE)=3895.794 E(IMPR)=114.224 E(VDW )=3075.818 E(ELEC)=-42755.269 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=35.462 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-34172.147 grad(E)=1.098 E(BOND)=1081.065 E(ANGL)=373.465 | | E(DIHE)=3895.814 E(IMPR)=114.644 E(VDW )=3076.380 E(ELEC)=-42757.210 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=35.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34175.792 grad(E)=1.087 E(BOND)=1083.206 E(ANGL)=373.704 | | E(DIHE)=3895.808 E(IMPR)=114.584 E(VDW )=3078.537 E(ELEC)=-42765.399 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=35.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34175.796 grad(E)=1.125 E(BOND)=1083.309 E(ANGL)=373.730 | | E(DIHE)=3895.809 E(IMPR)=114.659 E(VDW )=3078.617 E(ELEC)=-42765.691 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=35.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34179.917 grad(E)=0.965 E(BOND)=1084.829 E(ANGL)=373.541 | | E(DIHE)=3895.490 E(IMPR)=114.482 E(VDW )=3080.857 E(ELEC)=-42772.926 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=35.559 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-34179.987 grad(E)=1.096 E(BOND)=1085.176 E(ANGL)=373.597 | | E(DIHE)=3895.451 E(IMPR)=114.764 E(VDW )=3081.206 E(ELEC)=-42773.999 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=35.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-34183.212 grad(E)=1.305 E(BOND)=1085.853 E(ANGL)=373.614 | | E(DIHE)=3894.819 E(IMPR)=115.151 E(VDW )=3083.714 E(ELEC)=-42780.169 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=35.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-34183.333 grad(E)=1.083 E(BOND)=1085.618 E(ANGL)=373.524 | | E(DIHE)=3894.916 E(IMPR)=114.697 E(VDW )=3083.298 E(ELEC)=-42779.188 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=35.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-34186.609 grad(E)=0.881 E(BOND)=1086.148 E(ANGL)=373.631 | | E(DIHE)=3894.326 E(IMPR)=114.327 E(VDW )=3085.445 E(ELEC)=-42784.260 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=35.586 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-34186.610 grad(E)=0.883 E(BOND)=1086.152 E(ANGL)=373.633 | | E(DIHE)=3894.325 E(IMPR)=114.331 E(VDW )=3085.451 E(ELEC)=-42784.273 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=35.586 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-34189.780 grad(E)=0.644 E(BOND)=1086.601 E(ANGL)=373.377 | | E(DIHE)=3894.092 E(IMPR)=114.046 E(VDW )=3087.068 E(ELEC)=-42788.684 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=35.582 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-34190.610 grad(E)=0.922 E(BOND)=1087.587 E(ANGL)=373.522 | | E(DIHE)=3893.924 E(IMPR)=114.533 E(VDW )=3088.483 E(ELEC)=-42792.366 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=35.582 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-34192.633 grad(E)=1.653 E(BOND)=1088.656 E(ANGL)=374.006 | | E(DIHE)=3893.881 E(IMPR)=115.757 E(VDW )=3091.867 E(ELEC)=-42800.488 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=35.594 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-34193.287 grad(E)=1.063 E(BOND)=1088.066 E(ANGL)=373.687 | | E(DIHE)=3893.888 E(IMPR)=114.474 E(VDW )=3090.717 E(ELEC)=-42797.806 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=35.589 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34196.032 grad(E)=0.863 E(BOND)=1087.901 E(ANGL)=373.834 | | E(DIHE)=3893.806 E(IMPR)=114.110 E(VDW )=3093.114 E(ELEC)=-42802.494 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=35.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-34196.033 grad(E)=0.885 E(BOND)=1087.912 E(ANGL)=373.848 | | E(DIHE)=3893.804 E(IMPR)=114.142 E(VDW )=3093.178 E(ELEC)=-42802.615 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=35.611 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-34198.605 grad(E)=0.672 E(BOND)=1086.698 E(ANGL)=373.385 | | E(DIHE)=3893.744 E(IMPR)=113.723 E(VDW )=3094.951 E(ELEC)=-42804.823 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=35.634 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-34198.965 grad(E)=0.917 E(BOND)=1086.278 E(ANGL)=373.298 | | E(DIHE)=3893.723 E(IMPR)=114.074 E(VDW )=3095.936 E(ELEC)=-42806.008 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=35.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-34201.447 grad(E)=1.065 E(BOND)=1084.952 E(ANGL)=372.418 | | E(DIHE)=3894.012 E(IMPR)=114.074 E(VDW )=3098.946 E(ELEC)=-42809.651 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=35.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-34201.507 grad(E)=0.916 E(BOND)=1085.048 E(ANGL)=372.485 | | E(DIHE)=3893.971 E(IMPR)=113.832 E(VDW )=3098.535 E(ELEC)=-42809.168 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=35.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34204.123 grad(E)=0.790 E(BOND)=1085.026 E(ANGL)=371.758 | | E(DIHE)=3894.179 E(IMPR)=113.887 E(VDW )=3101.450 E(ELEC)=-42814.238 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=35.686 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-34204.125 grad(E)=0.815 E(BOND)=1085.045 E(ANGL)=371.747 | | E(DIHE)=3894.187 E(IMPR)=113.933 E(VDW )=3101.544 E(ELEC)=-42814.397 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=35.686 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-34206.305 grad(E)=0.812 E(BOND)=1085.721 E(ANGL)=371.766 | | E(DIHE)=3894.420 E(IMPR)=113.811 E(VDW )=3104.329 E(ELEC)=-42820.121 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=35.696 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-34206.312 grad(E)=0.856 E(BOND)=1085.784 E(ANGL)=371.785 | | E(DIHE)=3894.434 E(IMPR)=113.873 E(VDW )=3104.488 E(ELEC)=-42820.443 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=35.697 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-34208.433 grad(E)=0.766 E(BOND)=1086.568 E(ANGL)=371.902 | | E(DIHE)=3894.574 E(IMPR)=113.456 E(VDW )=3107.689 E(ELEC)=-42826.353 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=35.703 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-34208.435 grad(E)=0.743 E(BOND)=1086.532 E(ANGL)=371.891 | | E(DIHE)=3894.570 E(IMPR)=113.430 E(VDW )=3107.596 E(ELEC)=-42826.183 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=35.703 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-34210.768 grad(E)=0.550 E(BOND)=1086.369 E(ANGL)=371.322 | | E(DIHE)=3894.419 E(IMPR)=113.381 E(VDW )=3109.850 E(ELEC)=-42829.834 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=35.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-34211.393 grad(E)=0.797 E(BOND)=1086.688 E(ANGL)=371.140 | | E(DIHE)=3894.305 E(IMPR)=113.855 E(VDW )=3111.813 E(ELEC)=-42832.929 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=35.689 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-34212.533 grad(E)=1.592 E(BOND)=1087.353 E(ANGL)=370.699 | | E(DIHE)=3894.230 E(IMPR)=115.618 E(VDW )=3116.038 E(ELEC)=-42840.239 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=35.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-34213.225 grad(E)=0.938 E(BOND)=1086.929 E(ANGL)=370.738 | | E(DIHE)=3894.253 E(IMPR)=114.163 E(VDW )=3114.406 E(ELEC)=-42837.462 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=35.680 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34215.505 grad(E)=0.595 E(BOND)=1087.610 E(ANGL)=370.670 | | E(DIHE)=3894.328 E(IMPR)=113.741 E(VDW )=3117.097 E(ELEC)=-42842.706 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=35.681 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-34215.650 grad(E)=0.724 E(BOND)=1087.999 E(ANGL)=370.751 | | E(DIHE)=3894.357 E(IMPR)=113.892 E(VDW )=3117.986 E(ELEC)=-42844.401 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=35.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-34217.514 grad(E)=0.622 E(BOND)=1088.596 E(ANGL)=371.044 | | E(DIHE)=3894.299 E(IMPR)=113.820 E(VDW )=3120.177 E(ELEC)=-42849.094 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=35.685 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-34217.676 grad(E)=0.819 E(BOND)=1088.957 E(ANGL)=371.246 | | E(DIHE)=3894.281 E(IMPR)=114.125 E(VDW )=3121.056 E(ELEC)=-42850.943 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=35.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-34219.576 grad(E)=0.787 E(BOND)=1089.583 E(ANGL)=371.686 | | E(DIHE)=3893.927 E(IMPR)=114.245 E(VDW )=3124.076 E(ELEC)=-42856.598 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=35.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-34219.584 grad(E)=0.740 E(BOND)=1089.518 E(ANGL)=371.644 | | E(DIHE)=3893.947 E(IMPR)=114.170 E(VDW )=3123.897 E(ELEC)=-42856.269 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=35.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34221.485 grad(E)=0.628 E(BOND)=1088.974 E(ANGL)=371.361 | | E(DIHE)=3893.827 E(IMPR)=114.122 E(VDW )=3126.139 E(ELEC)=-42859.478 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=35.686 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-34221.591 grad(E)=0.784 E(BOND)=1088.920 E(ANGL)=371.349 | | E(DIHE)=3893.795 E(IMPR)=114.365 E(VDW )=3126.819 E(ELEC)=-42860.432 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=35.685 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34223.387 grad(E)=0.913 E(BOND)=1088.006 E(ANGL)=370.861 | | E(DIHE)=3893.763 E(IMPR)=114.668 E(VDW )=3129.730 E(ELEC)=-42864.103 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=35.691 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-34223.407 grad(E)=0.823 E(BOND)=1088.058 E(ANGL)=370.882 | | E(DIHE)=3893.765 E(IMPR)=114.517 E(VDW )=3129.447 E(ELEC)=-42863.754 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=35.691 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34225.533 grad(E)=0.635 E(BOND)=1087.473 E(ANGL)=370.755 | | E(DIHE)=3893.680 E(IMPR)=114.315 E(VDW )=3132.210 E(ELEC)=-42867.598 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=35.696 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-34225.596 grad(E)=0.746 E(BOND)=1087.441 E(ANGL)=370.786 | | E(DIHE)=3893.667 E(IMPR)=114.483 E(VDW )=3132.789 E(ELEC)=-42868.386 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=35.697 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-34227.294 grad(E)=0.857 E(BOND)=1087.640 E(ANGL)=371.502 | | E(DIHE)=3893.716 E(IMPR)=114.442 E(VDW )=3135.685 E(ELEC)=-42873.751 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=35.675 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-34227.300 grad(E)=0.809 E(BOND)=1087.607 E(ANGL)=371.447 | | E(DIHE)=3893.712 E(IMPR)=114.385 E(VDW )=3135.521 E(ELEC)=-42873.454 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=35.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-34228.788 grad(E)=0.713 E(BOND)=1088.199 E(ANGL)=372.350 | | E(DIHE)=3893.784 E(IMPR)=114.092 E(VDW )=3138.277 E(ELEC)=-42878.890 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=35.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-34228.812 grad(E)=0.626 E(BOND)=1088.094 E(ANGL)=372.224 | | E(DIHE)=3893.775 E(IMPR)=114.003 E(VDW )=3137.963 E(ELEC)=-42878.279 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=35.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-34230.211 grad(E)=0.449 E(BOND)=1087.952 E(ANGL)=372.072 | | E(DIHE)=3893.787 E(IMPR)=113.624 E(VDW )=3139.411 E(ELEC)=-42880.488 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=35.614 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-34230.805 grad(E)=0.640 E(BOND)=1088.171 E(ANGL)=372.128 | | E(DIHE)=3893.810 E(IMPR)=113.559 E(VDW )=3141.179 E(ELEC)=-42883.133 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=35.582 | | 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= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-34231.992 grad(E)=1.072 E(BOND)=1088.052 E(ANGL)=371.154 | | E(DIHE)=3894.165 E(IMPR)=114.059 E(VDW )=3144.682 E(ELEC)=-42887.446 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=35.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-34232.224 grad(E)=0.741 E(BOND)=1087.978 E(ANGL)=371.366 | | E(DIHE)=3894.060 E(IMPR)=113.538 E(VDW )=3143.663 E(ELEC)=-42886.208 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=35.540 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34233.925 grad(E)=0.562 E(BOND)=1088.196 E(ANGL)=370.674 | | E(DIHE)=3894.131 E(IMPR)=113.516 E(VDW )=3146.231 E(ELEC)=-42889.921 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=35.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-34233.996 grad(E)=0.678 E(BOND)=1088.351 E(ANGL)=370.561 | | E(DIHE)=3894.151 E(IMPR)=113.686 E(VDW )=3146.878 E(ELEC)=-42890.842 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=35.489 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34235.600 grad(E)=0.671 E(BOND)=1089.423 E(ANGL)=370.589 | | E(DIHE)=3894.142 E(IMPR)=113.777 E(VDW )=3149.680 E(ELEC)=-42896.469 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=35.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-34235.614 grad(E)=0.735 E(BOND)=1089.563 E(ANGL)=370.613 | | E(DIHE)=3894.142 E(IMPR)=113.875 E(VDW )=3149.967 E(ELEC)=-42897.038 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=35.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1230677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34237.156 grad(E)=0.724 E(BOND)=1090.992 E(ANGL)=371.134 | | E(DIHE)=3893.966 E(IMPR)=113.956 E(VDW )=3153.128 E(ELEC)=-42903.705 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=35.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-34237.159 grad(E)=0.691 E(BOND)=1090.911 E(ANGL)=371.100 | | E(DIHE)=3893.973 E(IMPR)=113.910 E(VDW )=3152.983 E(ELEC)=-42903.404 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=35.382 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34238.757 grad(E)=0.578 E(BOND)=1091.471 E(ANGL)=371.276 | | E(DIHE)=3893.828 E(IMPR)=113.733 E(VDW )=3155.738 E(ELEC)=-42908.144 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=35.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-34238.813 grad(E)=0.690 E(BOND)=1091.668 E(ANGL)=371.361 | | E(DIHE)=3893.798 E(IMPR)=113.869 E(VDW )=3156.369 E(ELEC)=-42909.216 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=35.306 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-34240.057 grad(E)=0.936 E(BOND)=1091.504 E(ANGL)=371.256 | | E(DIHE)=3893.992 E(IMPR)=113.925 E(VDW )=3159.726 E(ELEC)=-42913.623 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=35.219 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-34240.138 grad(E)=0.737 E(BOND)=1091.472 E(ANGL)=371.235 | | E(DIHE)=3893.951 E(IMPR)=113.706 E(VDW )=3159.053 E(ELEC)=-42912.750 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=35.236 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-34241.618 grad(E)=0.538 E(BOND)=1091.089 E(ANGL)=371.013 | | E(DIHE)=3894.224 E(IMPR)=113.305 E(VDW )=3161.708 E(ELEC)=-42916.045 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=35.169 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-34241.638 grad(E)=0.600 E(BOND)=1091.081 E(ANGL)=371.008 | | E(DIHE)=3894.261 E(IMPR)=113.352 E(VDW )=3162.061 E(ELEC)=-42916.477 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=35.161 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-34243.110 grad(E)=0.438 E(BOND)=1090.865 E(ANGL)=370.817 | | E(DIHE)=3894.367 E(IMPR)=113.131 E(VDW )=3164.070 E(ELEC)=-42919.483 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=35.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-34243.565 grad(E)=0.632 E(BOND)=1091.003 E(ANGL)=370.842 | | E(DIHE)=3894.476 E(IMPR)=113.234 E(VDW )=3165.995 E(ELEC)=-42922.311 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=35.098 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-34244.651 grad(E)=1.123 E(BOND)=1091.161 E(ANGL)=371.157 | | E(DIHE)=3894.446 E(IMPR)=114.038 E(VDW )=3169.837 E(ELEC)=-42928.395 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=35.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-34244.907 grad(E)=0.758 E(BOND)=1091.003 E(ANGL)=370.989 | | E(DIHE)=3894.451 E(IMPR)=113.417 E(VDW )=3168.659 E(ELEC)=-42926.552 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=35.074 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34246.348 grad(E)=0.584 E(BOND)=1090.895 E(ANGL)=371.263 | | E(DIHE)=3894.466 E(IMPR)=113.235 E(VDW )=3171.290 E(ELEC)=-42930.532 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=35.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-34246.356 grad(E)=0.627 E(BOND)=1090.912 E(ANGL)=371.302 | | E(DIHE)=3894.468 E(IMPR)=113.279 E(VDW )=3171.504 E(ELEC)=-42930.850 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=35.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-34247.560 grad(E)=0.536 E(BOND)=1090.321 E(ANGL)=371.218 | | E(DIHE)=3894.510 E(IMPR)=113.075 E(VDW )=3173.378 E(ELEC)=-42933.088 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=35.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-34247.614 grad(E)=0.656 E(BOND)=1090.223 E(ANGL)=371.231 | | E(DIHE)=3894.524 E(IMPR)=113.181 E(VDW )=3173.873 E(ELEC)=-42933.670 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=35.065 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-34248.844 grad(E)=0.590 E(BOND)=1089.732 E(ANGL)=371.040 | | E(DIHE)=3894.471 E(IMPR)=112.978 E(VDW )=3176.229 E(ELEC)=-42936.419 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=35.079 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-34248.844 grad(E)=0.577 E(BOND)=1089.736 E(ANGL)=371.040 | | E(DIHE)=3894.472 E(IMPR)=112.967 E(VDW )=3176.176 E(ELEC)=-42936.359 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=35.079 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34250.055 grad(E)=0.489 E(BOND)=1089.989 E(ANGL)=370.944 | | E(DIHE)=3894.419 E(IMPR)=112.914 E(VDW )=3177.975 E(ELEC)=-42939.476 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=35.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-34250.155 grad(E)=0.637 E(BOND)=1090.175 E(ANGL)=370.966 | | E(DIHE)=3894.404 E(IMPR)=113.088 E(VDW )=3178.666 E(ELEC)=-42940.658 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=35.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-34251.232 grad(E)=0.740 E(BOND)=1091.392 E(ANGL)=371.128 | | E(DIHE)=3894.338 E(IMPR)=113.341 E(VDW )=3181.113 E(ELEC)=-42945.760 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=35.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-34251.267 grad(E)=0.621 E(BOND)=1091.168 E(ANGL)=371.077 | | E(DIHE)=3894.347 E(IMPR)=113.178 E(VDW )=3180.739 E(ELEC)=-42944.990 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=35.144 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-34252.572 grad(E)=0.458 E(BOND)=1092.073 E(ANGL)=371.061 | | E(DIHE)=3894.350 E(IMPR)=112.969 E(VDW )=3182.656 E(ELEC)=-42948.900 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=35.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-34252.652 grad(E)=0.568 E(BOND)=1092.450 E(ANGL)=371.109 | | E(DIHE)=3894.358 E(IMPR)=113.072 E(VDW )=3183.269 E(ELEC)=-42950.132 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=35.195 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-34254.066 grad(E)=0.478 E(BOND)=1092.609 E(ANGL)=370.536 | | E(DIHE)=3894.436 E(IMPR)=112.995 E(VDW )=3185.349 E(ELEC)=-42953.293 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=35.231 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-34254.139 grad(E)=0.591 E(BOND)=1092.758 E(ANGL)=370.441 | | E(DIHE)=3894.465 E(IMPR)=113.106 E(VDW )=3185.947 E(ELEC)=-42954.186 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=35.242 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-34254.776 grad(E)=1.058 E(BOND)=1092.870 E(ANGL)=370.114 | | E(DIHE)=3894.383 E(IMPR)=113.589 E(VDW )=3188.633 E(ELEC)=-42957.735 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=35.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-34255.085 grad(E)=0.638 E(BOND)=1092.742 E(ANGL)=370.173 | | E(DIHE)=3894.410 E(IMPR)=113.040 E(VDW )=3187.649 E(ELEC)=-42956.449 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=35.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-34256.199 grad(E)=0.469 E(BOND)=1092.829 E(ANGL)=370.228 | | E(DIHE)=3894.328 E(IMPR)=112.732 E(VDW )=3189.400 E(ELEC)=-42959.060 | | E(HARM)=0.000 E(CDIH)=8.050 E(NCS )=0.000 E(NOE )=35.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-34256.235 grad(E)=0.551 E(BOND)=1092.903 E(ANGL)=370.271 | | E(DIHE)=3894.314 E(IMPR)=112.769 E(VDW )=3189.780 E(ELEC)=-42959.619 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=35.298 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-34257.239 grad(E)=0.502 E(BOND)=1093.045 E(ANGL)=370.645 | | E(DIHE)=3894.244 E(IMPR)=112.688 E(VDW )=3191.323 E(ELEC)=-42962.494 | | E(HARM)=0.000 E(CDIH)=8.001 E(NCS )=0.000 E(NOE )=35.309 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-34257.265 grad(E)=0.588 E(BOND)=1093.108 E(ANGL)=370.738 | | E(DIHE)=3894.233 E(IMPR)=112.770 E(VDW )=3191.618 E(ELEC)=-42963.037 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=35.311 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34258.274 grad(E)=0.564 E(BOND)=1093.093 E(ANGL)=371.106 | | E(DIHE)=3894.180 E(IMPR)=112.724 E(VDW )=3193.363 E(ELEC)=-42966.028 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=35.309 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-34258.274 grad(E)=0.553 E(BOND)=1093.089 E(ANGL)=371.096 | | E(DIHE)=3894.181 E(IMPR)=112.713 E(VDW )=3193.326 E(ELEC)=-42965.965 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=35.309 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-34259.305 grad(E)=0.481 E(BOND)=1092.599 E(ANGL)=370.781 | | E(DIHE)=3894.298 E(IMPR)=112.580 E(VDW )=3194.789 E(ELEC)=-42967.632 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=35.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-34259.333 grad(E)=0.564 E(BOND)=1092.545 E(ANGL)=370.747 | | E(DIHE)=3894.324 E(IMPR)=112.649 E(VDW )=3195.080 E(ELEC)=-42967.957 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=35.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-34260.331 grad(E)=0.624 E(BOND)=1091.920 E(ANGL)=369.942 | | E(DIHE)=3894.391 E(IMPR)=112.822 E(VDW )=3196.764 E(ELEC)=-42969.425 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=35.278 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-34260.335 grad(E)=0.589 E(BOND)=1091.942 E(ANGL)=369.978 | | E(DIHE)=3894.387 E(IMPR)=112.778 E(VDW )=3196.670 E(ELEC)=-42969.345 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=35.279 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-34261.386 grad(E)=0.501 E(BOND)=1091.732 E(ANGL)=369.507 | | E(DIHE)=3894.395 E(IMPR)=112.590 E(VDW )=3198.317 E(ELEC)=-42971.188 | | E(HARM)=0.000 E(CDIH)=8.000 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-34261.388 grad(E)=0.526 E(BOND)=1091.734 E(ANGL)=369.490 | | E(DIHE)=3894.396 E(IMPR)=112.609 E(VDW )=3198.405 E(ELEC)=-42971.284 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=35.260 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-34262.309 grad(E)=0.554 E(BOND)=1092.113 E(ANGL)=369.856 | | E(DIHE)=3894.367 E(IMPR)=112.385 E(VDW )=3199.736 E(ELEC)=-42974.033 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=35.228 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-34262.314 grad(E)=0.600 E(BOND)=1092.163 E(ANGL)=369.899 | | E(DIHE)=3894.365 E(IMPR)=112.408 E(VDW )=3199.852 E(ELEC)=-42974.267 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=35.226 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-34263.136 grad(E)=0.551 E(BOND)=1092.980 E(ANGL)=370.470 | | E(DIHE)=3894.320 E(IMPR)=112.286 E(VDW )=3201.221 E(ELEC)=-42977.670 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=35.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-34263.147 grad(E)=0.492 E(BOND)=1092.879 E(ANGL)=370.401 | | E(DIHE)=3894.324 E(IMPR)=112.239 E(VDW )=3201.082 E(ELEC)=-42977.328 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=35.183 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-34263.983 grad(E)=0.344 E(BOND)=1093.168 E(ANGL)=370.231 | | E(DIHE)=3894.329 E(IMPR)=112.232 E(VDW )=3201.848 E(ELEC)=-42978.984 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=35.144 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-34264.258 grad(E)=0.475 E(BOND)=1093.649 E(ANGL)=370.175 | | E(DIHE)=3894.343 E(IMPR)=112.429 E(VDW )=3202.619 E(ELEC)=-42980.617 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=35.107 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-34265.068 grad(E)=0.675 E(BOND)=1093.664 E(ANGL)=369.684 | | E(DIHE)=3894.209 E(IMPR)=113.004 E(VDW )=3203.890 E(ELEC)=-42982.534 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=35.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-34265.108 grad(E)=0.549 E(BOND)=1093.623 E(ANGL)=369.747 | | E(DIHE)=3894.232 E(IMPR)=112.788 E(VDW )=3203.660 E(ELEC)=-42982.194 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=35.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34266.023 grad(E)=0.449 E(BOND)=1093.560 E(ANGL)=369.655 | | E(DIHE)=3894.092 E(IMPR)=112.744 E(VDW )=3204.619 E(ELEC)=-42983.636 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=34.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-34266.028 grad(E)=0.484 E(BOND)=1093.573 E(ANGL)=369.659 | | E(DIHE)=3894.081 E(IMPR)=112.777 E(VDW )=3204.700 E(ELEC)=-42983.756 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=34.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-34266.859 grad(E)=0.470 E(BOND)=1093.778 E(ANGL)=369.966 | | E(DIHE)=3894.082 E(IMPR)=112.634 E(VDW )=3205.388 E(ELEC)=-42985.607 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=34.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-34266.884 grad(E)=0.557 E(BOND)=1093.852 E(ANGL)=370.050 | | E(DIHE)=3894.084 E(IMPR)=112.690 E(VDW )=3205.532 E(ELEC)=-42985.986 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=34.953 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-34267.658 grad(E)=0.550 E(BOND)=1094.344 E(ANGL)=370.472 | | E(DIHE)=3894.169 E(IMPR)=112.569 E(VDW )=3206.331 E(ELEC)=-42988.424 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=34.946 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-34267.665 grad(E)=0.500 E(BOND)=1094.286 E(ANGL)=370.426 | | E(DIHE)=3894.161 E(IMPR)=112.533 E(VDW )=3206.260 E(ELEC)=-42988.212 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=34.946 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-34268.490 grad(E)=0.377 E(BOND)=1094.331 E(ANGL)=370.379 | | E(DIHE)=3894.196 E(IMPR)=112.421 E(VDW )=3206.799 E(ELEC)=-42989.492 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=34.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-34268.582 grad(E)=0.499 E(BOND)=1094.425 E(ANGL)=370.402 | | E(DIHE)=3894.217 E(IMPR)=112.524 E(VDW )=3207.054 E(ELEC)=-42990.079 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=34.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-34269.230 grad(E)=0.721 E(BOND)=1093.960 E(ANGL)=370.055 | | E(DIHE)=3894.337 E(IMPR)=112.606 E(VDW )=3207.739 E(ELEC)=-42990.768 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=34.968 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-34269.291 grad(E)=0.547 E(BOND)=1094.024 E(ANGL)=370.108 | | E(DIHE)=3894.309 E(IMPR)=112.455 E(VDW )=3207.581 E(ELEC)=-42990.614 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=34.966 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-34270.088 grad(E)=0.384 E(BOND)=1093.522 E(ANGL)=369.814 | | E(DIHE)=3894.422 E(IMPR)=112.210 E(VDW )=3208.096 E(ELEC)=-42990.965 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-34270.101 grad(E)=0.431 E(BOND)=1093.475 E(ANGL)=369.787 | | E(DIHE)=3894.439 E(IMPR)=112.232 E(VDW )=3208.171 E(ELEC)=-42991.014 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-34270.851 grad(E)=0.303 E(BOND)=1093.335 E(ANGL)=369.736 | | E(DIHE)=3894.397 E(IMPR)=112.186 E(VDW )=3208.596 E(ELEC)=-42991.900 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=34.964 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-34271.095 grad(E)=0.423 E(BOND)=1093.381 E(ANGL)=369.805 | | E(DIHE)=3894.361 E(IMPR)=112.298 E(VDW )=3209.025 E(ELEC)=-42992.764 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=34.963 | | 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= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-34271.774 grad(E)=0.712 E(BOND)=1093.624 E(ANGL)=370.301 | | E(DIHE)=3894.287 E(IMPR)=112.423 E(VDW )=3209.699 E(ELEC)=-42994.982 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=34.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-34271.839 grad(E)=0.542 E(BOND)=1093.521 E(ANGL)=370.157 | | E(DIHE)=3894.302 E(IMPR)=112.263 E(VDW )=3209.542 E(ELEC)=-42994.479 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=34.967 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34272.524 grad(E)=0.490 E(BOND)=1093.674 E(ANGL)=370.448 | | E(DIHE)=3894.284 E(IMPR)=112.039 E(VDW )=3210.040 E(ELEC)=-42995.929 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=34.976 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-34272.528 grad(E)=0.453 E(BOND)=1093.650 E(ANGL)=370.419 | | E(DIHE)=3894.285 E(IMPR)=112.023 E(VDW )=3210.003 E(ELEC)=-42995.824 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=34.976 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-34273.162 grad(E)=0.367 E(BOND)=1093.503 E(ANGL)=370.249 | | E(DIHE)=3894.247 E(IMPR)=111.906 E(VDW )=3210.277 E(ELEC)=-42996.245 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=34.978 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-34273.223 grad(E)=0.485 E(BOND)=1093.485 E(ANGL)=370.204 | | E(DIHE)=3894.232 E(IMPR)=111.983 E(VDW )=3210.397 E(ELEC)=-42996.421 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=34.980 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-34273.893 grad(E)=0.464 E(BOND)=1093.554 E(ANGL)=369.844 | | E(DIHE)=3894.218 E(IMPR)=111.968 E(VDW )=3210.726 E(ELEC)=-42997.077 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=34.980 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-34273.894 grad(E)=0.447 E(BOND)=1093.545 E(ANGL)=369.853 | | E(DIHE)=3894.219 E(IMPR)=111.954 E(VDW )=3210.714 E(ELEC)=-42997.054 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=34.980 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-34274.599 grad(E)=0.352 E(BOND)=1094.052 E(ANGL)=369.656 | | E(DIHE)=3894.315 E(IMPR)=111.922 E(VDW )=3210.953 E(ELEC)=-42998.384 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=34.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-34274.640 grad(E)=0.438 E(BOND)=1094.247 E(ANGL)=369.623 | | E(DIHE)=3894.346 E(IMPR)=112.010 E(VDW )=3211.029 E(ELEC)=-42998.787 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=34.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-34275.283 grad(E)=0.541 E(BOND)=1095.219 E(ANGL)=369.661 | | E(DIHE)=3894.331 E(IMPR)=112.223 E(VDW )=3211.263 E(ELEC)=-43000.885 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=34.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-34275.290 grad(E)=0.488 E(BOND)=1095.110 E(ANGL)=369.647 | | E(DIHE)=3894.332 E(IMPR)=112.163 E(VDW )=3211.240 E(ELEC)=-43000.685 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=34.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-34275.914 grad(E)=0.433 E(BOND)=1095.746 E(ANGL)=369.714 | | E(DIHE)=3894.335 E(IMPR)=112.069 E(VDW )=3211.438 E(ELEC)=-43002.103 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=34.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-34275.915 grad(E)=0.416 E(BOND)=1095.716 E(ANGL)=369.708 | | E(DIHE)=3894.335 E(IMPR)=112.057 E(VDW )=3211.430 E(ELEC)=-43002.048 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=34.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-34276.571 grad(E)=0.322 E(BOND)=1095.475 E(ANGL)=369.516 | | E(DIHE)=3894.328 E(IMPR)=111.999 E(VDW )=3211.461 E(ELEC)=-43002.180 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=34.966 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-34276.718 grad(E)=0.468 E(BOND)=1095.400 E(ANGL)=369.443 | | E(DIHE)=3894.326 E(IMPR)=112.102 E(VDW )=3211.491 E(ELEC)=-43002.276 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=34.964 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-34277.003 grad(E)=0.806 E(BOND)=1094.923 E(ANGL)=369.204 | | E(DIHE)=3894.246 E(IMPR)=112.553 E(VDW )=3211.471 E(ELEC)=-43002.191 | | E(HARM)=0.000 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=34.958 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-34277.206 grad(E)=0.455 E(BOND)=1095.066 E(ANGL)=369.269 | | E(DIHE)=3894.276 E(IMPR)=112.143 E(VDW )=3211.475 E(ELEC)=-43002.226 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=34.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34277.845 grad(E)=0.317 E(BOND)=1094.734 E(ANGL)=369.193 | | E(DIHE)=3894.238 E(IMPR)=112.134 E(VDW )=3211.422 E(ELEC)=-43002.401 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=34.957 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-34277.963 grad(E)=0.427 E(BOND)=1094.611 E(ANGL)=369.196 | | E(DIHE)=3894.217 E(IMPR)=112.265 E(VDW )=3211.394 E(ELEC)=-43002.512 | | E(HARM)=0.000 E(CDIH)=7.911 E(NCS )=0.000 E(NOE )=34.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-34278.490 grad(E)=0.537 E(BOND)=1094.381 E(ANGL)=369.537 | | E(DIHE)=3894.259 E(IMPR)=112.500 E(VDW )=3211.286 E(ELEC)=-43003.330 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=34.961 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-34278.515 grad(E)=0.438 E(BOND)=1094.400 E(ANGL)=369.464 | | E(DIHE)=3894.251 E(IMPR)=112.382 E(VDW )=3211.303 E(ELEC)=-43003.188 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=34.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34279.158 grad(E)=0.338 E(BOND)=1094.081 E(ANGL)=369.769 | | E(DIHE)=3894.312 E(IMPR)=112.258 E(VDW )=3211.209 E(ELEC)=-43003.614 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=34.961 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-34279.175 grad(E)=0.395 E(BOND)=1094.049 E(ANGL)=369.848 | | E(DIHE)=3894.325 E(IMPR)=112.288 E(VDW )=3211.192 E(ELEC)=-43003.697 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=34.962 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.354 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.274 E(NOE)= 3.743 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.913 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.514 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.316 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.166 E(NOE)= 1.383 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.823 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 344 ========== set-i-atoms 103 VAL HB set-j-atoms 110 LYS HA R= 4.703 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 368 ========== set-i-atoms 74 LYS HD2 set-j-atoms 75 VAL HN R= 5.295 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 465 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 34 VAL HN R= 4.933 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.354 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.274 E(NOE)= 3.743 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.543 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.173 E(NOE)= 1.488 ========== spectrum 1 restraint 700 ========== set-i-atoms 50 PHE HN set-j-atoms 70 GLU HN R= 4.651 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 704 ========== set-i-atoms 155 LYS HN set-j-atoms 156 LYS HN R= 3.711 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.033 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.057 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 1336 ========== set-i-atoms 31 VAL HG11 31 VAL HG12 31 VAL HG13 31 VAL HG21 31 VAL HG22 31 VAL HG23 set-j-atoms 32 ILE HB R= 4.775 NOE= 0.00 (- 0.00/+ 4.66) Delta= -0.115 E(NOE)= 0.656 ========== 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= 4.102 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 1408 ========== set-i-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 43 VAL HG21 43 VAL HG22 43 VAL HG23 set-j-atoms 45 ALA HN R= 3.977 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.267 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.127 E(NOE)= 0.809 ========== 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 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.163 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.526 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.126 E(NOE)= 0.800 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 21 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 21 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187497E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.826 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.826018 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 N | 17 CA ) 1.407 1.458 -0.051 0.659 250.000 ( 17 C | 18 N ) 1.262 1.329 -0.067 1.124 250.000 ( 98 CA | 98 C ) 1.474 1.525 -0.051 0.643 250.000 ( 98 C | 99 N ) 1.276 1.329 -0.053 0.698 250.000 ( 111 CA | 111 C ) 1.473 1.525 -0.052 0.667 250.000 ( 111 C | 112 N ) 1.274 1.329 -0.055 0.756 250.000 ( 128 C | 129 N ) 1.276 1.329 -0.053 0.694 250.000 ( 131 N | 131 CA ) 1.509 1.458 0.051 0.640 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191254E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 33 CA | 33 CB | 33 CG ) 117.838 112.595 5.243 2.094 250.000 ( 39 CB | 39 OG1 | 39 HG1 ) 104.360 109.500 -5.140 0.402 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.866 120.002 -5.135 0.402 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 113.830 120.002 -6.171 0.580 50.000 ( 58 HH21| 58 NH2 | 58 HH22) 114.342 120.002 -5.660 0.488 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 117.683 125.190 -7.507 0.858 50.000 ( 80 HN | 80 N | 80 CA ) 113.917 119.237 -5.320 0.431 50.000 ( 80 CB | 80 OG1 | 80 HG1 ) 102.091 109.500 -7.409 0.836 50.000 ( 126 N | 126 CA | 126 HA ) 101.738 108.051 -6.313 0.607 50.000 ( 126 HA | 126 CA | 126 C ) 102.977 108.991 -6.014 0.551 50.000 ( 126 CB | 126 CA | 126 C ) 115.962 110.109 5.853 2.609 250.000 ( 128 N | 128 CA | 128 C ) 106.944 112.500 -5.556 2.351 250.000 ( 130 N | 130 CA | 130 C ) 105.776 111.140 -5.363 2.191 250.000 ( 131 N | 131 CA | 131 C ) 117.387 111.140 6.247 2.972 250.000 ( 136 CE | 136 NZ | 136 HZ2 ) 114.547 109.469 5.078 0.393 50.000 ( 137 CB | 137 CG | 137 HG1 ) 102.323 108.724 -6.401 0.624 50.000 ( 169 N | 169 CA | 169 C ) 106.027 111.140 -5.112 1.990 250.000 ( 171 N | 171 CA | 171 C ) 104.706 111.140 -6.434 3.152 250.000 ( 173 N | 173 CA | 173 C ) 106.037 111.140 -5.102 1.983 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.027 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02651 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.078 180.000 -5.922 1.068 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.790 180.000 5.210 0.827 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.775 180.000 -5.225 0.832 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.365 180.000 5.635 0.967 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.229 180.000 -6.771 1.397 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.925 180.000 -6.075 1.124 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.297 180.000 -6.703 1.369 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -173.187 180.000 -6.813 1.414 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.186 180.000 -5.814 1.030 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -170.933 180.000 -9.067 2.504 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.594 180.000 -8.406 2.153 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.331 180.000 8.669 2.289 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -172.033 180.000 -7.967 1.933 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) 173.676 180.000 6.324 1.218 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -173.724 180.000 -6.276 1.200 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -173.862 180.000 -6.138 1.148 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.274 180.000 -7.726 1.818 100.000 0 ( 126 CA | 126 C | 127 N | 127 CA ) 174.950 180.000 5.050 0.777 100.000 0 ( 128 CA | 128 C | 129 N | 129 CA ) -173.410 180.000 -6.590 1.323 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) -172.834 180.000 -7.166 1.564 100.000 0 ( 150 CA | 150 C | 151 N | 151 CA ) 174.057 180.000 5.943 1.076 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) 174.811 180.000 5.189 0.820 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 173.051 180.000 6.949 1.471 100.000 0 ( 159 CA | 159 C | 160 N | 160 CA ) -173.135 180.000 -6.865 1.436 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 172.348 180.000 7.652 1.784 100.000 0 ( 168 CA | 168 C | 169 N | 169 CA ) 174.964 180.000 5.036 0.772 100.000 0 ( 169 CA | 169 C | 170 N | 170 CA ) -171.969 180.000 -8.031 1.965 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 165.205 180.000 14.795 6.668 100.000 0 ( 171 CA | 171 C | 172 N | 172 CA ) -168.141 180.000 -11.859 4.284 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 29 RMS deviation= 1.396 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.39569 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 29.0000 (real) X-PLOR> X-PLOR> if ($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 9073 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9073 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 271182 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6084.251 grad(E)=2.607 E(BOND)=86.752 E(ANGL)=287.769 | | E(DIHE)=778.865 E(IMPR)=112.288 E(VDW )=-675.472 E(ELEC)=-6717.271 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=34.962 | | 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 | ------------------------------------------------------------------------------- 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 9073 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_10.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= 9073 current= 0 HEAP: maximum use= 3503949 current use= 822672 X-PLOR: total CPU time= 3550.2599 s X-PLOR: entry time at 11:32:42 4-Feb-06 X-PLOR: exit time at 12:31:54 4-Feb-06