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 11:38:34 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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_14.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4426.08 COOR>REMARK E-NOE_restraints: 52.4495 COOR>REMARK E-CDIH_restraints: 7.90503 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.29651E-02 COOR>REMARK RMS-CDIH_restraints: 0.828569 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:32:54 created by user: COOR>ATOM 1 HA1 GLY 1 50.748 22.777 -45.550 1.00 37.75 COOR>ATOM 2 HA2 GLY 1 49.711 22.726 -46.967 1.00 37.75 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.652000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.112000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.010000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.468000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.913000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -50.407000 X-PLOR>evaluate ($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= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 5128(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 260(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3697(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 5414(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 5248(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 5248(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 5248(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 5248(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 3212(MAXB= 36000) NTHETA= 5305(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 5521(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 5324(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 5324(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 5324(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 5324(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 5324(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 5540(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3430(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 5325(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 5334(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4105(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 5550(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3544(MAXA= 36000) NBOND= 3328(MAXB= 36000) NTHETA= 5363(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4192(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 5579(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 5379(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 5379(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 5379(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 5420(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 5523(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 4080(MAXB= 36000) NTHETA= 5739(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4951(MAXA= 36000) NBOND= 4266(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 5868(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3912(MAXB= 36000) NTHETA= 5655(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4344(MAXB= 36000) NTHETA= 5871(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3912(MAXB= 36000) NTHETA= 5655(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4344(MAXB= 36000) NTHETA= 5871(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4477(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 5674(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4382(MAXB= 36000) NTHETA= 5890(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 4094(MAXB= 36000) NTHETA= 5746(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4861(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5509(MAXA= 36000) NBOND= 4638(MAXB= 36000) NTHETA= 6018(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4861(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5509(MAXA= 36000) NBOND= 4638(MAXB= 36000) NTHETA= 6018(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4861(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5509(MAXA= 36000) NBOND= 4638(MAXB= 36000) NTHETA= 6018(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4861(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5509(MAXA= 36000) NBOND= 4638(MAXB= 36000) NTHETA= 6018(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4861(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5509(MAXA= 36000) NBOND= 4638(MAXB= 36000) NTHETA= 6018(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 5809(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4652(MAXB= 36000) NTHETA= 6025(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 5809(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4652(MAXB= 36000) NTHETA= 6025(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 5809(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4652(MAXB= 36000) NTHETA= 6025(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 5809(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4652(MAXB= 36000) NTHETA= 6025(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 5809(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4652(MAXB= 36000) NTHETA= 6025(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4930(MAXA= 36000) NBOND= 4252(MAXB= 36000) NTHETA= 5825(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5578(MAXA= 36000) NBOND= 4684(MAXB= 36000) NTHETA= 6041(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4346(MAXB= 36000) NTHETA= 5872(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5719(MAXA= 36000) NBOND= 4778(MAXB= 36000) NTHETA= 6088(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4378(MAXB= 36000) NTHETA= 5888(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4810(MAXB= 36000) NTHETA= 6104(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4512(MAXB= 36000) NTHETA= 5955(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4944(MAXB= 36000) NTHETA= 6171(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5449(MAXA= 36000) NBOND= 4598(MAXB= 36000) NTHETA= 5998(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6097(MAXA= 36000) NBOND= 5030(MAXB= 36000) NTHETA= 6214(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5449(MAXA= 36000) NBOND= 4598(MAXB= 36000) NTHETA= 5998(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6097(MAXA= 36000) NBOND= 5030(MAXB= 36000) NTHETA= 6214(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5614(MAXA= 36000) NBOND= 4708(MAXB= 36000) NTHETA= 6053(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6262(MAXA= 36000) NBOND= 5140(MAXB= 36000) NTHETA= 6269(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4748(MAXB= 36000) NTHETA= 6073(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6322(MAXA= 36000) NBOND= 5180(MAXB= 36000) NTHETA= 6289(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5941(MAXA= 36000) NBOND= 4926(MAXB= 36000) NTHETA= 6162(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6589(MAXA= 36000) NBOND= 5358(MAXB= 36000) NTHETA= 6378(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6100(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 6215(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6748(MAXA= 36000) NBOND= 5464(MAXB= 36000) NTHETA= 6431(MAXT= 36000) NGRP= 1493(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6118(MAXA= 36000) NBOND= 5044(MAXB= 36000) NTHETA= 6221(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6766(MAXA= 36000) NBOND= 5476(MAXB= 36000) NTHETA= 6437(MAXT= 36000) NGRP= 1499(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6118(MAXA= 36000) NBOND= 5044(MAXB= 36000) NTHETA= 6221(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6766(MAXA= 36000) NBOND= 5476(MAXB= 36000) NTHETA= 6437(MAXT= 36000) NGRP= 1499(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6277(MAXA= 36000) NBOND= 5150(MAXB= 36000) NTHETA= 6274(MAXT= 36000) NGRP= 1336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6925(MAXA= 36000) NBOND= 5582(MAXB= 36000) NTHETA= 6490(MAXT= 36000) NGRP= 1552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6478(MAXA= 36000) NBOND= 5284(MAXB= 36000) NTHETA= 6341(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5716(MAXB= 36000) NTHETA= 6557(MAXT= 36000) NGRP= 1619(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5386(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5818(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5386(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5818(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5386(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5818(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5386(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5818(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5390(MAXB= 36000) NTHETA= 6394(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5822(MAXB= 36000) NTHETA= 6610(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6691(MAXA= 36000) NBOND= 5426(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7339(MAXA= 36000) NBOND= 5858(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6691(MAXA= 36000) NBOND= 5426(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7339(MAXA= 36000) NBOND= 5858(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6691(MAXA= 36000) NBOND= 5426(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7339(MAXA= 36000) NBOND= 5858(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6691(MAXA= 36000) NBOND= 5426(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7339(MAXA= 36000) NBOND= 5858(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6691(MAXA= 36000) NBOND= 5426(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1474(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7339(MAXA= 36000) NBOND= 5858(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5458(MAXB= 36000) NTHETA= 6428(MAXT= 36000) NGRP= 1490(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7387(MAXA= 36000) NBOND= 5890(MAXB= 36000) NTHETA= 6644(MAXT= 36000) NGRP= 1706(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5576(MAXB= 36000) NTHETA= 6487(MAXT= 36000) NGRP= 1549(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6008(MAXB= 36000) NTHETA= 6703(MAXT= 36000) NGRP= 1765(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6970(MAXA= 36000) NBOND= 5612(MAXB= 36000) NTHETA= 6505(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6044(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6976(MAXA= 36000) NBOND= 5616(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7624(MAXA= 36000) NBOND= 6048(MAXB= 36000) NTHETA= 6723(MAXT= 36000) NGRP= 1785(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6976(MAXA= 36000) NBOND= 5616(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7624(MAXA= 36000) NBOND= 6048(MAXB= 36000) NTHETA= 6723(MAXT= 36000) NGRP= 1785(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6976(MAXA= 36000) NBOND= 5616(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7624(MAXA= 36000) NBOND= 6048(MAXB= 36000) NTHETA= 6723(MAXT= 36000) NGRP= 1785(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7159(MAXA= 36000) NBOND= 5738(MAXB= 36000) NTHETA= 6568(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7807(MAXA= 36000) NBOND= 6170(MAXB= 36000) NTHETA= 6784(MAXT= 36000) NGRP= 1846(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7204(MAXA= 36000) NBOND= 5768(MAXB= 36000) NTHETA= 6583(MAXT= 36000) NGRP= 1645(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7852(MAXA= 36000) NBOND= 6200(MAXB= 36000) NTHETA= 6799(MAXT= 36000) NGRP= 1861(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7387(MAXA= 36000) NBOND= 5890(MAXB= 36000) NTHETA= 6644(MAXT= 36000) NGRP= 1706(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8035(MAXA= 36000) NBOND= 6322(MAXB= 36000) NTHETA= 6860(MAXT= 36000) NGRP= 1922(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7561(MAXA= 36000) NBOND= 6006(MAXB= 36000) NTHETA= 6702(MAXT= 36000) NGRP= 1764(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8209(MAXA= 36000) NBOND= 6438(MAXB= 36000) NTHETA= 6918(MAXT= 36000) NGRP= 1980(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7789(MAXA= 36000) NBOND= 6158(MAXB= 36000) NTHETA= 6778(MAXT= 36000) NGRP= 1840(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8437(MAXA= 36000) NBOND= 6590(MAXB= 36000) NTHETA= 6994(MAXT= 36000) NGRP= 2056(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7930(MAXA= 36000) NBOND= 6252(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8578(MAXA= 36000) NBOND= 6684(MAXB= 36000) NTHETA= 7041(MAXT= 36000) NGRP= 2103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7930(MAXA= 36000) NBOND= 6252(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8578(MAXA= 36000) NBOND= 6684(MAXB= 36000) NTHETA= 7041(MAXT= 36000) NGRP= 2103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7930(MAXA= 36000) NBOND= 6252(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8578(MAXA= 36000) NBOND= 6684(MAXB= 36000) NTHETA= 7041(MAXT= 36000) NGRP= 2103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7930(MAXA= 36000) NBOND= 6252(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8578(MAXA= 36000) NBOND= 6684(MAXB= 36000) NTHETA= 7041(MAXT= 36000) NGRP= 2103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7939(MAXA= 36000) NBOND= 6258(MAXB= 36000) NTHETA= 6828(MAXT= 36000) NGRP= 1890(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8587(MAXA= 36000) NBOND= 6690(MAXB= 36000) NTHETA= 7044(MAXT= 36000) NGRP= 2106(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8644(MAXA= 36000) NBOND= 6728(MAXB= 36000) NTHETA= 7063(MAXT= 36000) NGRP= 2125(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8644(MAXA= 36000) NBOND= 6728(MAXB= 36000) NTHETA= 7063(MAXT= 36000) NGRP= 2125(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8644(MAXA= 36000) NBOND= 6728(MAXB= 36000) NTHETA= 7063(MAXT= 36000) NGRP= 2125(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8644(MAXA= 36000) NBOND= 6728(MAXB= 36000) NTHETA= 7063(MAXT= 36000) NGRP= 2125(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8644(MAXA= 36000) NBOND= 6728(MAXB= 36000) NTHETA= 7063(MAXT= 36000) NGRP= 2125(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8017(MAXA= 36000) NBOND= 6310(MAXB= 36000) NTHETA= 6854(MAXT= 36000) NGRP= 1916(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8665(MAXA= 36000) NBOND= 6742(MAXB= 36000) NTHETA= 7070(MAXT= 36000) NGRP= 2132(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8020(MAXA= 36000) NBOND= 6312(MAXB= 36000) NTHETA= 6855(MAXT= 36000) NGRP= 1917(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8668(MAXA= 36000) NBOND= 6744(MAXB= 36000) NTHETA= 7071(MAXT= 36000) NGRP= 2133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8020(MAXA= 36000) NBOND= 6312(MAXB= 36000) NTHETA= 6855(MAXT= 36000) NGRP= 1917(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8668(MAXA= 36000) NBOND= 6744(MAXB= 36000) NTHETA= 7071(MAXT= 36000) NGRP= 2133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8020(MAXA= 36000) NBOND= 6312(MAXB= 36000) NTHETA= 6855(MAXT= 36000) NGRP= 1917(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8668(MAXA= 36000) NBOND= 6744(MAXB= 36000) NTHETA= 7071(MAXT= 36000) NGRP= 2133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8029(MAXA= 36000) NBOND= 6318(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8677(MAXA= 36000) NBOND= 6750(MAXB= 36000) NTHETA= 7074(MAXT= 36000) NGRP= 2136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8401(MAXA= 36000) NBOND= 6566(MAXB= 36000) NTHETA= 6982(MAXT= 36000) NGRP= 2044(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9049(MAXA= 36000) NBOND= 6998(MAXB= 36000) NTHETA= 7198(MAXT= 36000) NGRP= 2260(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8401(MAXA= 36000) NBOND= 6566(MAXB= 36000) NTHETA= 6982(MAXT= 36000) NGRP= 2044(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9049(MAXA= 36000) NBOND= 6998(MAXB= 36000) NTHETA= 7198(MAXT= 36000) NGRP= 2260(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8401(MAXA= 36000) NBOND= 6566(MAXB= 36000) NTHETA= 6982(MAXT= 36000) NGRP= 2044(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9049(MAXA= 36000) NBOND= 6998(MAXB= 36000) NTHETA= 7198(MAXT= 36000) NGRP= 2260(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8584(MAXA= 36000) NBOND= 6688(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 2105(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9232(MAXA= 36000) NBOND= 7120(MAXB= 36000) NTHETA= 7259(MAXT= 36000) NGRP= 2321(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9508(MAXA= 36000) NBOND= 7304(MAXB= 36000) NTHETA= 7351(MAXT= 36000) NGRP= 2413(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8899(MAXA= 36000) NBOND= 6898(MAXB= 36000) NTHETA= 7148(MAXT= 36000) NGRP= 2210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9547(MAXA= 36000) NBOND= 7330(MAXB= 36000) NTHETA= 7364(MAXT= 36000) NGRP= 2426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000) NTHETA= 7149(MAXT= 36000) NGRP= 2211(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9550(MAXA= 36000) NBOND= 7332(MAXB= 36000) NTHETA= 7365(MAXT= 36000) NGRP= 2427(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000) NTHETA= 7149(MAXT= 36000) NGRP= 2211(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9550(MAXA= 36000) NBOND= 7332(MAXB= 36000) NTHETA= 7365(MAXT= 36000) NGRP= 2427(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000) NTHETA= 7149(MAXT= 36000) NGRP= 2211(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9550(MAXA= 36000) NBOND= 7332(MAXB= 36000) NTHETA= 7365(MAXT= 36000) NGRP= 2427(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8998(MAXA= 36000) NBOND= 6964(MAXB= 36000) NTHETA= 7181(MAXT= 36000) NGRP= 2243(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9646(MAXA= 36000) NBOND= 7396(MAXB= 36000) NTHETA= 7397(MAXT= 36000) NGRP= 2459(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000) NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000) NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9100(MAXA= 36000) NBOND= 7032(MAXB= 36000) NTHETA= 7215(MAXT= 36000) NGRP= 2277(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9748(MAXA= 36000) NBOND= 7464(MAXB= 36000) NTHETA= 7431(MAXT= 36000) NGRP= 2493(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9136(MAXA= 36000) NBOND= 7056(MAXB= 36000) NTHETA= 7227(MAXT= 36000) NGRP= 2289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9784(MAXA= 36000) NBOND= 7488(MAXB= 36000) NTHETA= 7443(MAXT= 36000) NGRP= 2505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9136(MAXA= 36000) NBOND= 7056(MAXB= 36000) NTHETA= 7227(MAXT= 36000) NGRP= 2289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9784(MAXA= 36000) NBOND= 7488(MAXB= 36000) NTHETA= 7443(MAXT= 36000) NGRP= 2505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9136(MAXA= 36000) NBOND= 7056(MAXB= 36000) NTHETA= 7227(MAXT= 36000) NGRP= 2289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9784(MAXA= 36000) NBOND= 7488(MAXB= 36000) NTHETA= 7443(MAXT= 36000) NGRP= 2505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9136(MAXA= 36000) NBOND= 7056(MAXB= 36000) NTHETA= 7227(MAXT= 36000) NGRP= 2289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9784(MAXA= 36000) NBOND= 7488(MAXB= 36000) NTHETA= 7443(MAXT= 36000) NGRP= 2505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9136(MAXA= 36000) NBOND= 7056(MAXB= 36000) NTHETA= 7227(MAXT= 36000) NGRP= 2289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9784(MAXA= 36000) NBOND= 7488(MAXB= 36000) NTHETA= 7443(MAXT= 36000) NGRP= 2505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9895(MAXA= 36000) NBOND= 7562(MAXB= 36000) NTHETA= 7480(MAXT= 36000) NGRP= 2542(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9919(MAXA= 36000) NBOND= 7578(MAXB= 36000) NTHETA= 7488(MAXT= 36000) NGRP= 2550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9919(MAXA= 36000) NBOND= 7578(MAXB= 36000) NTHETA= 7488(MAXT= 36000) NGRP= 2550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9919(MAXA= 36000) NBOND= 7578(MAXB= 36000) NTHETA= 7488(MAXT= 36000) NGRP= 2550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9919(MAXA= 36000) NBOND= 7578(MAXB= 36000) NTHETA= 7488(MAXT= 36000) NGRP= 2550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(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= 9271(MAXA= 36000) NBOND= 7146(MAXB= 36000) NTHETA= 7272(MAXT= 36000) NGRP= 2334(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 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 3 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 1 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN: 2 atoms have been selected out of 9271 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 9271 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9271 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9271 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9271 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9271 SELRPN: 2794 atoms have been selected out of 9271 SELRPN: 2794 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19431 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 886201 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18666.375 grad(E)=10.319 E(BOND)=3.006 E(ANGL)=4.996 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1525.031 E(ELEC)=-21419.452 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18760.387 grad(E)=9.295 E(BOND)=5.392 E(ANGL)=8.462 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1516.133 E(ELEC)=-21510.418 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19085.841 grad(E)=7.698 E(BOND)=176.749 E(ANGL)=248.583 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1453.473 E(ELEC)=-22184.688 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19401.595 grad(E)=5.777 E(BOND)=413.411 E(ANGL)=104.361 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1410.150 E(ELEC)=-22549.561 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19533.146 grad(E)=6.432 E(BOND)=841.747 E(ANGL)=20.497 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1363.937 E(ELEC)=-22979.371 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19977.237 grad(E)=5.696 E(BOND)=917.428 E(ANGL)=26.802 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1364.249 E(ELEC)=-23505.760 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-20261.234 grad(E)=8.684 E(BOND)=1495.677 E(ANGL)=73.547 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1394.533 E(ELEC)=-24445.034 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20929.666 grad(E)=12.323 E(BOND)=1244.514 E(ANGL)=195.186 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1480.364 E(ELEC)=-25069.774 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20934.811 grad(E)=11.439 E(BOND)=1243.178 E(ANGL)=153.482 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1469.157 E(ELEC)=-25020.671 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21678.692 grad(E)=8.938 E(BOND)=1152.572 E(ANGL)=136.435 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1537.166 E(ELEC)=-25724.909 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.836 grad(E)=8.839 E(BOND)=1150.419 E(ANGL)=130.771 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1535.540 E(ELEC)=-25715.610 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21972.941 grad(E)=7.025 E(BOND)=667.242 E(ANGL)=92.367 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1513.774 E(ELEC)=-25466.367 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21986.758 grad(E)=5.806 E(BOND)=727.026 E(ANGL)=59.751 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1516.788 E(ELEC)=-25510.367 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22122.797 grad(E)=4.724 E(BOND)=563.746 E(ANGL)=26.963 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1510.533 E(ELEC)=-25444.083 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.326 grad(E)=5.453 E(BOND)=484.869 E(ANGL)=37.947 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1507.057 E(ELEC)=-25399.242 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22262.302 grad(E)=5.947 E(BOND)=361.284 E(ANGL)=173.069 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1482.414 E(ELEC)=-25499.112 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22264.582 grad(E)=5.485 E(BOND)=373.474 E(ANGL)=143.579 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1485.118 E(ELEC)=-25486.796 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22449.557 grad(E)=5.124 E(BOND)=290.380 E(ANGL)=129.726 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1471.647 E(ELEC)=-25561.354 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-22600.360 grad(E)=6.882 E(BOND)=304.300 E(ANGL)=121.473 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1463.103 E(ELEC)=-25709.279 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22995.529 grad(E)=7.147 E(BOND)=534.608 E(ANGL)=75.859 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1409.523 E(ELEC)=-26235.562 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-23008.840 grad(E)=8.014 E(BOND)=619.556 E(ANGL)=99.252 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1404.299 E(ELEC)=-26351.990 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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 886534 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23073.171 grad(E)=8.945 E(BOND)=1339.771 E(ANGL)=157.251 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1345.591 E(ELEC)=-27135.827 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-23234.214 grad(E)=4.873 E(BOND)=927.101 E(ANGL)=34.392 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1365.184 E(ELEC)=-26780.934 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23309.888 grad(E)=4.446 E(BOND)=817.442 E(ANGL)=30.641 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1359.982 E(ELEC)=-26737.997 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-23379.652 grad(E)=5.337 E(BOND)=653.659 E(ANGL)=39.917 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1350.140 E(ELEC)=-26643.413 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23461.433 grad(E)=7.001 E(BOND)=557.553 E(ANGL)=152.561 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1371.730 E(ELEC)=-26763.321 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23482.448 grad(E)=5.375 E(BOND)=577.407 E(ANGL)=82.923 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1363.753 E(ELEC)=-26726.574 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-23610.937 grad(E)=5.336 E(BOND)=536.335 E(ANGL)=104.316 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1398.285 E(ELEC)=-26869.917 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-23636.456 grad(E)=6.208 E(BOND)=550.320 E(ANGL)=137.274 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1431.057 E(ELEC)=-26975.151 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-23731.839 grad(E)=6.155 E(BOND)=486.318 E(ANGL)=60.135 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1460.151 E(ELEC)=-26958.487 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23746.465 grad(E)=4.913 E(BOND)=497.193 E(ANGL)=47.734 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1451.484 E(ELEC)=-26962.919 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-23835.547 grad(E)=4.446 E(BOND)=518.110 E(ANGL)=40.289 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1462.196 E(ELEC)=-27076.186 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-23956.934 grad(E)=5.866 E(BOND)=711.206 E(ANGL)=80.263 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1515.140 E(ELEC)=-27483.587 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-24002.486 grad(E)=8.106 E(BOND)=1036.477 E(ANGL)=141.989 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1619.150 E(ELEC)=-28020.146 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-24079.033 grad(E)=5.408 E(BOND)=847.954 E(ANGL)=66.333 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1563.425 E(ELEC)=-27776.788 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24235.739 grad(E)=4.692 E(BOND)=679.520 E(ANGL)=36.488 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1601.923 E(ELEC)=-27773.714 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-24267.615 grad(E)=5.679 E(BOND)=608.820 E(ANGL)=42.289 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1632.788 E(ELEC)=-27771.555 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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 887445 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-24328.711 grad(E)=7.340 E(BOND)=543.413 E(ANGL)=190.290 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1679.993 E(ELEC)=-27962.450 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-24384.099 grad(E)=5.110 E(BOND)=541.566 E(ANGL)=81.246 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1658.984 E(ELEC)=-27885.939 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24469.967 grad(E)=4.648 E(BOND)=417.075 E(ANGL)=74.603 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1611.351 E(ELEC)=-27793.040 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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 | ------------------------------------------------------------------------------- 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 9271 X-PLOR> vector do (refx=x) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 887397 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 =-24469.967 grad(E)=4.648 E(BOND)=417.075 E(ANGL)=74.603 | | E(DIHE)=1159.671 E(IMPR)=0.018 E(VDW )=1611.351 E(ELEC)=-27793.040 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.450 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24479.769 grad(E)=4.467 E(BOND)=418.419 E(ANGL)=73.775 | | E(DIHE)=1159.460 E(IMPR)=0.018 E(VDW )=1608.541 E(ELEC)=-27799.808 | | E(HARM)=0.001 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=52.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24550.215 grad(E)=3.342 E(BOND)=442.583 E(ANGL)=70.960 | | E(DIHE)=1157.567 E(IMPR)=0.061 E(VDW )=1583.688 E(ELEC)=-27860.712 | | E(HARM)=0.110 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=49.840 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24596.982 grad(E)=4.562 E(BOND)=534.164 E(ANGL)=85.296 | | E(DIHE)=1154.353 E(IMPR)=0.302 E(VDW )=1542.997 E(ELEC)=-27964.739 | | E(HARM)=0.708 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=45.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24783.037 grad(E)=3.198 E(BOND)=622.354 E(ANGL)=80.876 | | E(DIHE)=1149.969 E(IMPR)=2.122 E(VDW )=1470.295 E(ELEC)=-28154.585 | | E(HARM)=2.974 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=38.208 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-24852.105 grad(E)=4.575 E(BOND)=806.914 E(ANGL)=99.553 | | E(DIHE)=1145.473 E(IMPR)=6.047 E(VDW )=1401.673 E(ELEC)=-28359.375 | | E(HARM)=7.940 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=30.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-24987.136 grad(E)=7.738 E(BOND)=961.231 E(ANGL)=185.397 | | E(DIHE)=1137.073 E(IMPR)=23.483 E(VDW )=1293.271 E(ELEC)=-28646.228 | | E(HARM)=29.038 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=20.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-25025.456 grad(E)=5.043 E(BOND)=851.296 E(ANGL)=146.377 | | E(DIHE)=1139.476 E(IMPR)=16.636 E(VDW )=1323.642 E(ELEC)=-28554.839 | | E(HARM)=20.503 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=23.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-25227.800 grad(E)=3.939 E(BOND)=746.658 E(ANGL)=222.639 | | E(DIHE)=1132.573 E(IMPR)=33.280 E(VDW )=1257.187 E(ELEC)=-28684.782 | | E(HARM)=42.584 E(CDIH)=5.135 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-25233.054 grad(E)=4.569 E(BOND)=747.985 E(ANGL)=243.271 | | E(DIHE)=1131.489 E(IMPR)=37.071 E(VDW )=1246.883 E(ELEC)=-28709.068 | | E(HARM)=47.821 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=15.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-25378.210 grad(E)=4.404 E(BOND)=603.452 E(ANGL)=321.639 | | E(DIHE)=1126.124 E(IMPR)=55.458 E(VDW )=1191.326 E(ELEC)=-28768.714 | | E(HARM)=78.441 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=10.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-25381.145 grad(E)=3.832 E(BOND)=605.731 E(ANGL)=308.907 | | E(DIHE)=1126.712 E(IMPR)=52.972 E(VDW )=1197.327 E(ELEC)=-28761.493 | | E(HARM)=74.163 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=11.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-25488.941 grad(E)=3.135 E(BOND)=524.958 E(ANGL)=316.637 | | E(DIHE)=1125.061 E(IMPR)=60.074 E(VDW )=1168.504 E(ELEC)=-28790.765 | | E(HARM)=94.323 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=9.970 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25489.097 grad(E)=3.254 E(BOND)=525.156 E(ANGL)=317.373 | | E(DIHE)=1125.000 E(IMPR)=60.376 E(VDW )=1167.466 E(ELEC)=-28791.903 | | E(HARM)=95.198 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-25568.951 grad(E)=3.257 E(BOND)=521.185 E(ANGL)=311.004 | | E(DIHE)=1122.829 E(IMPR)=61.032 E(VDW )=1156.785 E(ELEC)=-28865.356 | | E(HARM)=111.233 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25569.024 grad(E)=3.355 E(BOND)=522.913 E(ANGL)=311.210 | | E(DIHE)=1122.765 E(IMPR)=61.065 E(VDW )=1156.498 E(ELEC)=-28867.633 | | E(HARM)=111.775 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=9.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-25681.828 grad(E)=2.875 E(BOND)=534.966 E(ANGL)=283.961 | | E(DIHE)=1121.423 E(IMPR)=59.340 E(VDW )=1155.612 E(ELEC)=-28980.175 | | E(HARM)=129.115 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=10.212 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-25704.267 grad(E)=4.267 E(BOND)=576.817 E(ANGL)=280.244 | | E(DIHE)=1120.691 E(IMPR)=58.923 E(VDW )=1156.729 E(ELEC)=-29057.525 | | E(HARM)=142.924 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=10.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-25821.685 grad(E)=3.421 E(BOND)=625.416 E(ANGL)=262.147 | | E(DIHE)=1119.983 E(IMPR)=58.515 E(VDW )=1171.977 E(ELEC)=-29261.537 | | E(HARM)=181.336 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=12.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-25823.758 grad(E)=2.983 E(BOND)=608.964 E(ANGL)=260.761 | | E(DIHE)=1120.010 E(IMPR)=58.348 E(VDW )=1169.734 E(ELEC)=-29237.764 | | E(HARM)=176.365 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=12.256 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25883.276 grad(E)=2.808 E(BOND)=637.420 E(ANGL)=255.154 | | E(DIHE)=1118.391 E(IMPR)=58.124 E(VDW )=1177.448 E(ELEC)=-29342.105 | | E(HARM)=194.812 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=13.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25883.298 grad(E)=2.863 E(BOND)=638.903 E(ANGL)=255.196 | | E(DIHE)=1118.360 E(IMPR)=58.126 E(VDW )=1177.620 E(ELEC)=-29344.168 | | E(HARM)=195.198 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=13.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25957.226 grad(E)=2.475 E(BOND)=659.223 E(ANGL)=244.869 | | E(DIHE)=1116.664 E(IMPR)=58.548 E(VDW )=1182.625 E(ELEC)=-29449.246 | | E(HARM)=214.017 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=13.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-25967.773 grad(E)=3.467 E(BOND)=691.075 E(ANGL)=244.625 | | E(DIHE)=1115.772 E(IMPR)=59.009 E(VDW )=1186.088 E(ELEC)=-29505.995 | | E(HARM)=225.064 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=13.647 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26067.751 grad(E)=2.782 E(BOND)=695.802 E(ANGL)=243.756 | | E(DIHE)=1112.875 E(IMPR)=61.218 E(VDW )=1197.342 E(ELEC)=-29654.485 | | E(HARM)=259.420 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=13.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26071.259 grad(E)=3.313 E(BOND)=709.469 E(ANGL)=248.134 | | E(DIHE)=1112.257 E(IMPR)=61.903 E(VDW )=1200.504 E(ELEC)=-29688.139 | | E(HARM)=267.952 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=13.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26141.019 grad(E)=3.664 E(BOND)=691.280 E(ANGL)=285.956 | | E(DIHE)=1107.835 E(IMPR)=65.878 E(VDW )=1210.966 E(ELEC)=-29833.724 | | E(HARM)=314.175 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=13.810 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-26145.476 grad(E)=2.901 E(BOND)=681.921 E(ANGL)=274.888 | | E(DIHE)=1108.668 E(IMPR)=64.957 E(VDW )=1208.398 E(ELEC)=-29805.054 | | E(HARM)=304.476 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=13.743 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26206.858 grad(E)=2.502 E(BOND)=643.279 E(ANGL)=299.208 | | E(DIHE)=1105.656 E(IMPR)=68.064 E(VDW )=1214.235 E(ELEC)=-29887.638 | | E(HARM)=334.443 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=13.620 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26207.476 grad(E)=2.744 E(BOND)=643.505 E(ANGL)=302.996 | | E(DIHE)=1105.335 E(IMPR)=68.458 E(VDW )=1215.037 E(ELEC)=-29896.784 | | E(HARM)=337.950 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=13.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26264.413 grad(E)=2.611 E(BOND)=618.895 E(ANGL)=320.256 | | E(DIHE)=1102.750 E(IMPR)=72.354 E(VDW )=1226.955 E(ELEC)=-29992.565 | | E(HARM)=369.721 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=13.449 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26264.507 grad(E)=2.713 E(BOND)=619.594 E(ANGL)=321.336 | | E(DIHE)=1102.645 E(IMPR)=72.541 E(VDW )=1227.514 E(ELEC)=-29996.638 | | E(HARM)=371.140 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=13.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-26325.601 grad(E)=2.689 E(BOND)=627.029 E(ANGL)=329.755 | | E(DIHE)=1099.451 E(IMPR)=77.072 E(VDW )=1237.521 E(ELEC)=-30120.575 | | E(HARM)=406.494 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=13.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26326.175 grad(E)=2.946 E(BOND)=631.975 E(ANGL)=331.765 | | E(DIHE)=1099.128 E(IMPR)=77.616 E(VDW )=1238.761 E(ELEC)=-30133.835 | | E(HARM)=410.484 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=13.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-26392.559 grad(E)=2.594 E(BOND)=657.137 E(ANGL)=342.355 | | E(DIHE)=1095.955 E(IMPR)=83.622 E(VDW )=1250.981 E(ELEC)=-30291.782 | | E(HARM)=452.874 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=13.214 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26392.915 grad(E)=2.775 E(BOND)=662.370 E(ANGL)=344.271 | | E(DIHE)=1095.718 E(IMPR)=84.150 E(VDW )=1252.095 E(ELEC)=-30304.285 | | E(HARM)=456.421 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=13.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-26440.620 grad(E)=3.003 E(BOND)=696.535 E(ANGL)=359.623 | | E(DIHE)=1093.285 E(IMPR)=89.740 E(VDW )=1272.270 E(ELEC)=-30467.932 | | E(HARM)=498.855 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=13.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-26442.216 grad(E)=2.560 E(BOND)=684.902 E(ANGL)=355.713 | | E(DIHE)=1093.640 E(IMPR)=88.830 E(VDW )=1269.004 E(ELEC)=-30442.943 | | E(HARM)=492.111 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=13.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26489.194 grad(E)=2.243 E(BOND)=697.603 E(ANGL)=359.102 | | E(DIHE)=1091.443 E(IMPR)=90.825 E(VDW )=1283.116 E(ELEC)=-30548.855 | | E(HARM)=521.846 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=13.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26490.787 grad(E)=2.590 E(BOND)=706.858 E(ANGL)=361.150 | | E(DIHE)=1090.977 E(IMPR)=91.317 E(VDW )=1286.419 E(ELEC)=-30572.165 | | E(HARM)=528.667 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=13.647 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27019.454 grad(E)=2.587 E(BOND)=706.858 E(ANGL)=361.150 | | E(DIHE)=1090.977 E(IMPR)=91.317 E(VDW )=1286.419 E(ELEC)=-30572.165 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=13.647 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-27028.597 grad(E)=2.166 E(BOND)=696.040 E(ANGL)=358.327 | | E(DIHE)=1090.928 E(IMPR)=91.095 E(VDW )=1286.879 E(ELEC)=-30567.665 | | E(HARM)=0.004 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=13.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27048.407 grad(E)=1.862 E(BOND)=663.577 E(ANGL)=348.435 | | E(DIHE)=1090.708 E(IMPR)=90.067 E(VDW )=1289.157 E(ELEC)=-30546.098 | | E(HARM)=0.123 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=13.582 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27071.151 grad(E)=1.371 E(BOND)=634.221 E(ANGL)=341.404 | | E(DIHE)=1090.370 E(IMPR)=88.343 E(VDW )=1292.267 E(ELEC)=-30532.842 | | E(HARM)=0.284 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=13.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-27080.047 grad(E)=1.975 E(BOND)=613.803 E(ANGL)=336.605 | | E(DIHE)=1090.025 E(IMPR)=86.578 E(VDW )=1295.814 E(ELEC)=-30518.289 | | E(HARM)=0.635 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=13.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27116.755 grad(E)=1.826 E(BOND)=576.570 E(ANGL)=329.662 | | E(DIHE)=1089.554 E(IMPR)=83.209 E(VDW )=1303.784 E(ELEC)=-30517.165 | | E(HARM)=1.891 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=13.242 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27117.807 grad(E)=2.164 E(BOND)=573.088 E(ANGL)=330.047 | | E(DIHE)=1089.481 E(IMPR)=82.630 E(VDW )=1305.467 E(ELEC)=-30516.955 | | E(HARM)=2.259 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=13.229 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27155.112 grad(E)=2.161 E(BOND)=564.103 E(ANGL)=322.378 | | E(DIHE)=1088.835 E(IMPR)=79.648 E(VDW )=1315.632 E(ELEC)=-30547.654 | | E(HARM)=5.526 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=13.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27155.116 grad(E)=2.138 E(BOND)=563.955 E(ANGL)=322.335 | | E(DIHE)=1088.840 E(IMPR)=79.673 E(VDW )=1315.515 E(ELEC)=-30547.323 | | E(HARM)=5.481 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=13.312 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-27195.190 grad(E)=2.022 E(BOND)=602.660 E(ANGL)=321.168 | | E(DIHE)=1088.215 E(IMPR)=78.268 E(VDW )=1328.862 E(ELEC)=-30640.266 | | E(HARM)=10.319 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=13.813 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-27195.586 grad(E)=2.229 E(BOND)=609.711 E(ANGL)=321.833 | | E(DIHE)=1088.156 E(IMPR)=78.163 E(VDW )=1330.405 E(ELEC)=-30650.477 | | E(HARM)=10.968 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=13.893 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27238.946 grad(E)=2.268 E(BOND)=673.394 E(ANGL)=317.195 | | E(DIHE)=1087.072 E(IMPR)=77.897 E(VDW )=1351.849 E(ELEC)=-30781.021 | | E(HARM)=18.591 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=14.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-27239.179 grad(E)=2.437 E(BOND)=680.836 E(ANGL)=317.308 | | E(DIHE)=1086.990 E(IMPR)=77.899 E(VDW )=1353.603 E(ELEC)=-30791.344 | | E(HARM)=19.303 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=14.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-27290.551 grad(E)=2.355 E(BOND)=726.163 E(ANGL)=304.191 | | E(DIHE)=1085.606 E(IMPR)=78.690 E(VDW )=1376.328 E(ELEC)=-30908.897 | | E(HARM)=30.285 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=14.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27292.265 grad(E)=2.816 E(BOND)=742.844 E(ANGL)=303.373 | | E(DIHE)=1085.313 E(IMPR)=78.912 E(VDW )=1381.523 E(ELEC)=-30934.826 | | E(HARM)=33.136 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=14.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-27362.757 grad(E)=2.304 E(BOND)=755.496 E(ANGL)=302.074 | | E(DIHE)=1082.981 E(IMPR)=80.764 E(VDW )=1407.000 E(ELEC)=-31060.405 | | E(HARM)=51.081 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=14.621 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-27370.806 grad(E)=3.097 E(BOND)=777.703 E(ANGL)=306.776 | | E(DIHE)=1081.928 E(IMPR)=81.838 E(VDW )=1419.821 E(ELEC)=-31120.340 | | E(HARM)=61.295 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=14.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-27447.988 grad(E)=3.166 E(BOND)=745.278 E(ANGL)=325.507 | | E(DIHE)=1078.785 E(IMPR)=86.384 E(VDW )=1451.140 E(ELEC)=-31252.445 | | E(HARM)=97.585 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=14.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-27448.000 grad(E)=3.128 E(BOND)=745.011 E(ANGL)=325.096 | | E(DIHE)=1078.821 E(IMPR)=86.320 E(VDW )=1450.731 E(ELEC)=-31250.816 | | E(HARM)=97.081 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=14.734 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-27505.914 grad(E)=3.123 E(BOND)=682.474 E(ANGL)=350.083 | | E(DIHE)=1075.580 E(IMPR)=92.855 E(VDW )=1474.738 E(ELEC)=-31341.812 | | E(HARM)=140.379 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=14.143 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-27509.775 grad(E)=2.425 E(BOND)=683.594 E(ANGL)=342.466 | | E(DIHE)=1076.194 E(IMPR)=91.419 E(VDW )=1469.573 E(ELEC)=-31323.389 | | E(HARM)=130.936 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=14.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-27558.267 grad(E)=1.979 E(BOND)=639.320 E(ANGL)=350.930 | | E(DIHE)=1073.665 E(IMPR)=94.029 E(VDW )=1480.587 E(ELEC)=-31365.651 | | E(HARM)=152.056 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=13.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-27564.354 grad(E)=2.665 E(BOND)=630.055 E(ANGL)=358.405 | | E(DIHE)=1072.459 E(IMPR)=95.492 E(VDW )=1486.452 E(ELEC)=-31386.888 | | E(HARM)=163.379 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=13.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 889953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-27613.228 grad(E)=2.706 E(BOND)=607.621 E(ANGL)=372.829 | | E(DIHE)=1070.108 E(IMPR)=99.724 E(VDW )=1503.801 E(ELEC)=-31481.219 | | E(HARM)=198.076 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=13.079 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-27613.797 grad(E)=2.444 E(BOND)=606.135 E(ANGL)=370.354 | | E(DIHE)=1070.320 E(IMPR)=99.267 E(VDW )=1502.015 E(ELEC)=-31472.042 | | E(HARM)=194.501 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=13.103 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-27658.453 grad(E)=2.138 E(BOND)=622.592 E(ANGL)=375.640 | | E(DIHE)=1068.502 E(IMPR)=101.798 E(VDW )=1513.471 E(ELEC)=-31575.760 | | E(HARM)=220.235 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=12.711 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-27659.066 grad(E)=2.365 E(BOND)=628.304 E(ANGL)=377.512 | | E(DIHE)=1068.276 E(IMPR)=102.170 E(VDW )=1515.080 E(ELEC)=-31589.385 | | E(HARM)=223.802 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=12.681 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27699.581 grad(E)=2.391 E(BOND)=687.574 E(ANGL)=384.243 | | E(DIHE)=1065.518 E(IMPR)=102.710 E(VDW )=1525.277 E(ELEC)=-31728.929 | | E(HARM)=249.603 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=12.388 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-27699.646 grad(E)=2.307 E(BOND)=684.140 E(ANGL)=383.661 | | E(DIHE)=1065.621 E(IMPR)=102.678 E(VDW )=1524.853 E(ELEC)=-31723.558 | | E(HARM)=248.563 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=12.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-27739.350 grad(E)=2.228 E(BOND)=746.805 E(ANGL)=382.582 | | E(DIHE)=1064.456 E(IMPR)=101.607 E(VDW )=1529.230 E(ELEC)=-31849.325 | | E(HARM)=269.963 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=12.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-27739.381 grad(E)=2.286 E(BOND)=749.458 E(ANGL)=382.720 | | E(DIHE)=1064.425 E(IMPR)=101.585 E(VDW )=1529.377 E(ELEC)=-31852.949 | | E(HARM)=270.608 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=12.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27782.986 grad(E)=2.291 E(BOND)=774.248 E(ANGL)=374.916 | | E(DIHE)=1062.626 E(IMPR)=99.592 E(VDW )=1531.614 E(ELEC)=-31932.633 | | E(HARM)=290.875 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=12.337 | | 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= 0.0001 ----------------------- | Etotal =-27783.544 grad(E)=2.543 E(BOND)=780.938 E(ANGL)=374.793 | | E(DIHE)=1062.412 E(IMPR)=99.400 E(VDW )=1532.019 E(ELEC)=-31942.718 | | E(HARM)=293.592 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=12.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-27831.307 grad(E)=2.293 E(BOND)=757.142 E(ANGL)=368.963 | | E(DIHE)=1060.009 E(IMPR)=97.899 E(VDW )=1538.350 E(ELEC)=-31987.432 | | E(HARM)=316.840 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=12.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-27831.593 grad(E)=2.467 E(BOND)=757.684 E(ANGL)=369.208 | | E(DIHE)=1059.821 E(IMPR)=97.827 E(VDW )=1538.991 E(ELEC)=-31991.172 | | E(HARM)=318.910 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=12.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-27875.442 grad(E)=2.083 E(BOND)=687.540 E(ANGL)=367.988 | | E(DIHE)=1058.753 E(IMPR)=97.666 E(VDW )=1551.830 E(ELEC)=-32000.899 | | E(HARM)=343.347 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=13.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-27875.485 grad(E)=2.021 E(BOND)=688.721 E(ANGL)=367.770 | | E(DIHE)=1058.781 E(IMPR)=97.655 E(VDW )=1551.394 E(ELEC)=-32000.601 | | E(HARM)=342.555 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=13.088 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27899.007 grad(E)=2.154 E(BOND)=644.219 E(ANGL)=362.067 | | E(DIHE)=1058.443 E(IMPR)=98.212 E(VDW )=1561.256 E(ELEC)=-31997.586 | | E(HARM)=357.425 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=13.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-27899.869 grad(E)=1.808 E(BOND)=647.818 E(ANGL)=362.284 | | E(DIHE)=1058.488 E(IMPR)=98.100 E(VDW )=1559.607 E(ELEC)=-31998.056 | | E(HARM)=354.981 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=13.471 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-27925.130 grad(E)=1.516 E(BOND)=640.305 E(ANGL)=359.098 | | E(DIHE)=1057.584 E(IMPR)=98.932 E(VDW )=1562.765 E(ELEC)=-32024.084 | | E(HARM)=363.796 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=13.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.69143 -5.17379 -12.52520 velocity [A/ps] : 0.00094 0.01851 -0.00089 ang. mom. [amu A/ps] : 3202.50854 -22551.25826 75429.38545 kin. ener. [Kcal/mol] : 0.19077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.69143 -5.17379 -12.52520 velocity [A/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)=-25534.917 E(kin)=2754.010 temperature=99.657 | | Etotal =-28288.927 grad(E)=1.654 E(BOND)=640.305 E(ANGL)=359.098 | | E(DIHE)=1057.584 E(IMPR)=98.932 E(VDW )=1562.765 E(ELEC)=-32024.084 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=13.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 890843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22932.848 E(kin)=2413.911 temperature=87.350 | | Etotal =-25346.759 grad(E)=16.161 E(BOND)=1539.446 E(ANGL)=925.404 | | E(DIHE)=1054.423 E(IMPR)=131.887 E(VDW )=1505.583 E(ELEC)=-31428.464 | | E(HARM)=902.021 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=19.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23931.747 E(kin)=2342.346 temperature=84.761 | | Etotal =-26274.093 grad(E)=13.157 E(BOND)=1201.695 E(ANGL)=763.539 | | E(DIHE)=1056.203 E(IMPR)=117.722 E(VDW )=1639.823 E(ELEC)=-31779.718 | | E(HARM)=702.906 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=18.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=832.006 E(kin)=279.700 temperature=10.121 | | Etotal =691.891 grad(E)=2.329 E(BOND)=166.947 E(ANGL)=134.877 | | E(DIHE)=1.668 E(IMPR)=9.015 E(VDW )=83.864 E(ELEC)=239.832 | | E(HARM)=311.563 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=2.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 892041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23340.349 E(kin)=2814.501 temperature=101.846 | | Etotal =-26154.850 grad(E)=15.015 E(BOND)=1230.559 E(ANGL)=888.374 | | E(DIHE)=1053.979 E(IMPR)=144.898 E(VDW )=1789.253 E(ELEC)=-32104.462 | | E(HARM)=819.341 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=18.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23076.064 E(kin)=2844.809 temperature=102.943 | | Etotal =-25920.873 grad(E)=14.371 E(BOND)=1282.441 E(ANGL)=859.280 | | E(DIHE)=1055.575 E(IMPR)=145.982 E(VDW )=1635.560 E(ELEC)=-31845.976 | | E(HARM)=922.324 E(CDIH)=5.265 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)=141.618 E(kin)=200.574 temperature=7.258 | | Etotal =248.521 grad(E)=1.581 E(BOND)=149.471 E(ANGL)=97.536 | | E(DIHE)=1.408 E(IMPR)=6.364 E(VDW )=87.021 E(ELEC)=235.597 | | E(HARM)=60.706 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23503.906 E(kin)=2593.578 temperature=93.852 | | Etotal =-26097.483 grad(E)=13.764 E(BOND)=1242.068 E(ANGL)=811.409 | | E(DIHE)=1055.889 E(IMPR)=131.852 E(VDW )=1637.692 E(ELEC)=-31812.847 | | E(HARM)=812.615 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=18.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=734.298 E(kin)=349.783 temperature=12.657 | | Etotal =549.025 grad(E)=2.081 E(BOND)=163.513 E(ANGL)=127.059 | | E(DIHE)=1.575 E(IMPR)=16.142 E(VDW )=85.484 E(ELEC)=240.021 | | E(HARM)=249.829 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 891170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23333.008 E(kin)=2909.622 temperature=105.288 | | Etotal =-26242.630 grad(E)=12.985 E(BOND)=1153.941 E(ANGL)=769.590 | | E(DIHE)=1065.073 E(IMPR)=138.808 E(VDW )=1547.729 E(ELEC)=-31792.528 | | E(HARM)=848.042 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=21.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23357.492 E(kin)=2765.162 temperature=100.061 | | Etotal =-26122.655 grad(E)=13.934 E(BOND)=1249.748 E(ANGL)=839.542 | | E(DIHE)=1061.849 E(IMPR)=143.280 E(VDW )=1671.055 E(ELEC)=-31945.691 | | E(HARM)=830.131 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=21.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.526 E(kin)=162.544 temperature=5.882 | | Etotal =155.564 grad(E)=1.256 E(BOND)=137.032 E(ANGL)=69.631 | | E(DIHE)=3.629 E(IMPR)=2.527 E(VDW )=76.166 E(ELEC)=80.036 | | E(HARM)=18.112 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.170 | | 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)=-23455.101 E(kin)=2650.772 temperature=95.921 | | Etotal =-26105.874 grad(E)=13.820 E(BOND)=1244.628 E(ANGL)=820.787 | | E(DIHE)=1057.876 E(IMPR)=135.661 E(VDW )=1648.813 E(ELEC)=-31857.128 | | E(HARM)=818.454 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=19.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=603.691 E(kin)=311.312 temperature=11.265 | | Etotal =457.340 grad(E)=1.849 E(BOND)=155.231 E(ANGL)=112.048 | | E(DIHE)=3.733 E(IMPR)=14.313 E(VDW )=83.981 E(ELEC)=210.864 | | E(HARM)=204.419 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=2.615 | | 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 891636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23443.647 E(kin)=2640.251 temperature=95.541 | | Etotal =-26083.898 grad(E)=14.322 E(BOND)=1246.280 E(ANGL)=821.523 | | E(DIHE)=1062.259 E(IMPR)=132.558 E(VDW )=1679.781 E(ELEC)=-31900.447 | | E(HARM)=846.184 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23410.441 E(kin)=2778.619 temperature=100.548 | | Etotal =-26189.060 grad(E)=13.884 E(BOND)=1214.033 E(ANGL)=822.183 | | E(DIHE)=1063.768 E(IMPR)=137.910 E(VDW )=1623.946 E(ELEC)=-31914.358 | | E(HARM)=837.887 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=19.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.773 E(kin)=116.212 temperature=4.205 | | Etotal =108.139 grad(E)=0.757 E(BOND)=107.182 E(ANGL)=43.763 | | E(DIHE)=1.790 E(IMPR)=2.386 E(VDW )=45.773 E(ELEC)=75.090 | | E(HARM)=7.135 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=1.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23443.936 E(kin)=2682.734 temperature=97.078 | | Etotal =-26126.670 grad(E)=13.836 E(BOND)=1236.979 E(ANGL)=821.136 | | E(DIHE)=1059.349 E(IMPR)=136.223 E(VDW )=1642.596 E(ELEC)=-31871.436 | | E(HARM)=823.312 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=19.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=523.341 E(kin)=281.295 temperature=10.179 | | Etotal =401.361 grad(E)=1.646 E(BOND)=145.327 E(ANGL)=99.475 | | E(DIHE)=4.215 E(IMPR)=12.490 E(VDW )=77.002 E(ELEC)=188.073 | | E(HARM)=177.268 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68928 -5.17456 -12.52122 velocity [A/ps] : 0.02751 -0.00299 0.00934 ang. mom. [amu A/ps] : -60964.91021 22245.78354 39108.68956 kin. ener. [Kcal/mol] : 0.47243 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68928 -5.17456 -12.52122 velocity [A/ps] : -0.00224 0.00764 0.01182 ang. mom. [amu A/ps] :-135890.29410-329044.64629 56375.07112 kin. ener. [Kcal/mol] : 0.11258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68928 -5.17456 -12.52122 velocity [A/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)=-21357.753 E(kin)=5572.329 temperature=201.641 | | Etotal =-26930.082 grad(E)=14.040 E(BOND)=1246.280 E(ANGL)=821.523 | | E(DIHE)=1062.259 E(IMPR)=132.558 E(VDW )=1679.781 E(ELEC)=-31900.447 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17777.257 E(kin)=5159.678 temperature=186.709 | | Etotal =-22936.934 grad(E)=23.527 E(BOND)=2377.548 E(ANGL)=1559.761 | | E(DIHE)=1062.820 E(IMPR)=158.331 E(VDW )=1563.174 E(ELEC)=-31337.874 | | E(HARM)=1645.189 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=27.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19189.743 E(kin)=4942.003 temperature=178.832 | | Etotal =-24131.746 grad(E)=21.049 E(BOND)=1987.266 E(ANGL)=1350.057 | | E(DIHE)=1063.068 E(IMPR)=148.361 E(VDW )=1718.200 E(ELEC)=-31719.383 | | E(HARM)=1285.269 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=27.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1158.251 E(kin)=343.166 temperature=12.418 | | Etotal =973.937 grad(E)=1.952 E(BOND)=193.266 E(ANGL)=169.663 | | E(DIHE)=2.203 E(IMPR)=8.364 E(VDW )=109.981 E(ELEC)=267.854 | | E(HARM)=555.488 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17967.444 E(kin)=5539.385 temperature=200.449 | | Etotal =-23506.829 grad(E)=23.163 E(BOND)=2188.848 E(ANGL)=1549.271 | | E(DIHE)=1060.785 E(IMPR)=163.186 E(VDW )=1899.054 E(ELEC)=-31845.121 | | E(HARM)=1446.208 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=26.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17801.479 E(kin)=5569.889 temperature=201.553 | | Etotal =-23371.368 grad(E)=22.509 E(BOND)=2174.221 E(ANGL)=1507.492 | | E(DIHE)=1064.889 E(IMPR)=167.969 E(VDW )=1717.958 E(ELEC)=-31562.668 | | E(HARM)=1522.262 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=26.703 | | 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)=80.075 E(kin)=190.531 temperature=6.895 | | Etotal =210.280 grad(E)=1.146 E(BOND)=147.097 E(ANGL)=118.846 | | E(DIHE)=3.003 E(IMPR)=7.101 E(VDW )=90.962 E(ELEC)=159.814 | | E(HARM)=45.407 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=2.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18495.611 E(kin)=5255.946 temperature=190.193 | | Etotal =-23751.557 grad(E)=21.779 E(BOND)=2080.744 E(ANGL)=1428.775 | | E(DIHE)=1063.979 E(IMPR)=158.165 E(VDW )=1718.079 E(ELEC)=-31641.026 | | E(HARM)=1403.765 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=26.897 | | 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)=1075.081 E(kin)=419.038 temperature=15.163 | | Etotal =800.580 grad(E)=1.759 E(BOND)=195.532 E(ANGL)=166.287 | | E(DIHE)=2.787 E(IMPR)=12.502 E(VDW )=100.921 E(ELEC)=234.058 | | E(HARM)=411.529 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17898.965 E(kin)=5582.150 temperature=201.997 | | Etotal =-23481.114 grad(E)=22.016 E(BOND)=2124.357 E(ANGL)=1452.834 | | E(DIHE)=1065.872 E(IMPR)=153.746 E(VDW )=1668.361 E(ELEC)=-31490.599 | | E(HARM)=1511.316 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=24.147 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17972.185 E(kin)=5515.256 temperature=199.576 | | Etotal =-23487.441 grad(E)=22.288 E(BOND)=2137.941 E(ANGL)=1472.201 | | E(DIHE)=1063.203 E(IMPR)=158.158 E(VDW )=1750.661 E(ELEC)=-31564.004 | | E(HARM)=1460.465 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.553 E(kin)=147.921 temperature=5.353 | | Etotal =149.556 grad(E)=0.864 E(BOND)=127.985 E(ANGL)=85.048 | | E(DIHE)=2.411 E(IMPR)=3.010 E(VDW )=86.300 E(ELEC)=112.954 | | E(HARM)=44.128 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=1.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18321.136 E(kin)=5342.383 temperature=193.320 | | Etotal =-23663.519 grad(E)=21.949 E(BOND)=2099.809 E(ANGL)=1443.250 | | E(DIHE)=1063.720 E(IMPR)=158.162 E(VDW )=1728.940 E(ELEC)=-31615.352 | | E(HARM)=1422.665 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=26.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=912.051 E(kin)=373.227 temperature=13.506 | | Etotal =671.002 grad(E)=1.539 E(BOND)=177.976 E(ANGL)=145.823 | | E(DIHE)=2.692 E(IMPR)=10.355 E(VDW )=97.511 E(ELEC)=205.166 | | E(HARM)=338.035 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=2.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 892565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18066.250 E(kin)=5633.644 temperature=203.860 | | Etotal =-23699.894 grad(E)=21.789 E(BOND)=2042.666 E(ANGL)=1389.652 | | E(DIHE)=1064.236 E(IMPR)=144.525 E(VDW )=1758.620 E(ELEC)=-31559.015 | | E(HARM)=1417.868 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=28.129 | | 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)=-17964.433 E(kin)=5557.647 temperature=201.110 | | Etotal =-23522.080 grad(E)=22.291 E(BOND)=2124.984 E(ANGL)=1472.440 | | E(DIHE)=1066.492 E(IMPR)=154.573 E(VDW )=1709.079 E(ELEC)=-31566.756 | | E(HARM)=1479.998 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=27.378 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.178 E(kin)=110.100 temperature=3.984 | | Etotal =120.166 grad(E)=0.594 E(BOND)=122.178 E(ANGL)=58.907 | | E(DIHE)=1.962 E(IMPR)=3.484 E(VDW )=36.437 E(ELEC)=90.946 | | E(HARM)=46.683 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18231.960 E(kin)=5396.199 temperature=195.268 | | Etotal =-23628.159 grad(E)=22.034 E(BOND)=2106.103 E(ANGL)=1450.548 | | E(DIHE)=1064.413 E(IMPR)=157.265 E(VDW )=1723.974 E(ELEC)=-31603.203 | | E(HARM)=1436.998 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=26.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=805.165 E(kin)=340.870 temperature=12.335 | | Etotal =587.404 grad(E)=1.374 E(BOND)=166.155 E(ANGL)=130.290 | | E(DIHE)=2.800 E(IMPR)=9.266 E(VDW )=86.817 E(ELEC)=184.609 | | E(HARM)=294.723 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=2.573 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.69081 -5.17386 -12.52016 velocity [A/ps] : -0.00238 0.03158 -0.00167 ang. mom. [amu A/ps] : 149986.03494 195621.68164 423082.85070 kin. ener. [Kcal/mol] : 0.55715 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.69081 -5.17386 -12.52016 velocity [A/ps] : -0.00589 -0.02943 0.00070 ang. mom. [amu A/ps] : 273769.51784-292331.20098-388269.39650 kin. ener. [Kcal/mol] : 0.49941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.69081 -5.17386 -12.52016 velocity [A/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)=-16841.067 E(kin)=8276.694 temperature=299.502 | | Etotal =-25117.762 grad(E)=21.351 E(BOND)=2042.666 E(ANGL)=1389.652 | | E(DIHE)=1064.236 E(IMPR)=144.525 E(VDW )=1758.620 E(ELEC)=-31559.015 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=28.129 | | 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 892154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12048.419 E(kin)=7895.407 temperature=285.705 | | Etotal =-19943.826 grad(E)=29.679 E(BOND)=3389.432 E(ANGL)=2207.557 | | E(DIHE)=1063.155 E(IMPR)=178.256 E(VDW )=1530.163 E(ELEC)=-30664.393 | | E(HARM)=2304.537 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=35.073 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14057.248 E(kin)=7503.567 temperature=271.525 | | Etotal =-21560.815 grad(E)=27.089 E(BOND)=2886.404 E(ANGL)=1927.184 | | E(DIHE)=1062.966 E(IMPR)=163.652 E(VDW )=1751.574 E(ELEC)=-31198.369 | | E(HARM)=1798.855 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=34.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1560.566 E(kin)=380.121 temperature=13.755 | | Etotal =1360.325 grad(E)=1.728 E(BOND)=254.043 E(ANGL)=204.424 | | E(DIHE)=3.181 E(IMPR)=9.505 E(VDW )=153.725 E(ELEC)=382.088 | | E(HARM)=784.212 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12201.835 E(kin)=8307.106 temperature=300.602 | | Etotal =-20508.941 grad(E)=29.531 E(BOND)=3196.390 E(ANGL)=2198.459 | | E(DIHE)=1062.298 E(IMPR)=187.366 E(VDW )=1889.653 E(ELEC)=-31154.795 | | E(HARM)=2063.304 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=36.887 | | 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)=-12065.583 E(kin)=8328.359 temperature=301.371 | | Etotal =-20393.943 grad(E)=28.861 E(BOND)=3180.521 E(ANGL)=2110.743 | | E(DIHE)=1061.111 E(IMPR)=182.437 E(VDW )=1712.344 E(ELEC)=-30814.726 | | E(HARM)=2125.537 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=33.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.653 E(kin)=167.533 temperature=6.062 | | Etotal =183.114 grad(E)=0.706 E(BOND)=166.730 E(ANGL)=104.771 | | E(DIHE)=2.062 E(IMPR)=3.164 E(VDW )=105.451 E(ELEC)=182.014 | | E(HARM)=43.603 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=2.745 | | 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)=-13061.416 E(kin)=7915.963 temperature=286.448 | | Etotal =-20977.379 grad(E)=27.975 E(BOND)=3033.462 E(ANGL)=2018.964 | | E(DIHE)=1062.039 E(IMPR)=173.045 E(VDW )=1731.959 E(ELEC)=-31006.547 | | E(HARM)=1962.196 E(CDIH)=13.091 E(NCS )=0.000 E(NOE )=34.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1487.257 E(kin)=506.310 temperature=18.321 | | Etotal =1132.433 grad(E)=1.589 E(BOND)=260.374 E(ANGL)=186.565 | | E(DIHE)=2.836 E(IMPR)=11.764 E(VDW )=133.268 E(ELEC)=355.465 | | E(HARM)=578.900 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12211.634 E(kin)=8288.589 temperature=299.932 | | Etotal =-20500.223 grad(E)=28.614 E(BOND)=3027.373 E(ANGL)=2117.937 | | E(DIHE)=1068.459 E(IMPR)=171.239 E(VDW )=1706.786 E(ELEC)=-30824.009 | | E(HARM)=2187.358 E(CDIH)=10.285 E(NCS )=0.000 E(NOE )=34.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12279.120 E(kin)=8288.881 temperature=299.943 | | Etotal =-20568.000 grad(E)=28.631 E(BOND)=3128.854 E(ANGL)=2081.365 | | E(DIHE)=1066.788 E(IMPR)=175.188 E(VDW )=1776.739 E(ELEC)=-30922.671 | | E(HARM)=2072.778 E(CDIH)=14.384 E(NCS )=0.000 E(NOE )=38.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.959 E(kin)=143.450 temperature=5.191 | | Etotal =144.598 grad(E)=0.679 E(BOND)=141.734 E(ANGL)=84.164 | | E(DIHE)=3.412 E(IMPR)=3.739 E(VDW )=58.187 E(ELEC)=95.663 | | E(HARM)=60.072 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=3.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12800.650 E(kin)=8040.269 temperature=290.946 | | Etotal =-20840.919 grad(E)=28.194 E(BOND)=3065.259 E(ANGL)=2039.764 | | E(DIHE)=1063.622 E(IMPR)=173.759 E(VDW )=1746.886 E(ELEC)=-30978.589 | | E(HARM)=1999.057 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=35.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1269.281 E(kin)=456.797 temperature=16.530 | | Etotal =948.235 grad(E)=1.391 E(BOND)=232.196 E(ANGL)=162.575 | | E(DIHE)=3.776 E(IMPR)=9.897 E(VDW )=115.821 E(ELEC)=298.079 | | E(HARM)=476.799 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12450.343 E(kin)=8468.106 temperature=306.428 | | Etotal =-20918.449 grad(E)=27.578 E(BOND)=2952.759 E(ANGL)=1971.316 | | E(DIHE)=1083.975 E(IMPR)=181.122 E(VDW )=1733.399 E(ELEC)=-30890.815 | | E(HARM)=1988.928 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=46.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12305.448 E(kin)=8334.042 temperature=301.577 | | Etotal =-20639.490 grad(E)=28.591 E(BOND)=3109.616 E(ANGL)=2085.691 | | E(DIHE)=1075.365 E(IMPR)=180.587 E(VDW )=1711.299 E(ELEC)=-30941.478 | | E(HARM)=2092.545 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=33.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.920 E(kin)=96.981 temperature=3.509 | | Etotal =126.728 grad(E)=0.532 E(BOND)=136.268 E(ANGL)=68.247 | | E(DIHE)=3.885 E(IMPR)=4.587 E(VDW )=16.424 E(ELEC)=106.782 | | E(HARM)=65.084 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12676.850 E(kin)=8113.712 temperature=293.604 | | Etotal =-20790.562 grad(E)=28.293 E(BOND)=3076.349 E(ANGL)=2051.246 | | E(DIHE)=1066.558 E(IMPR)=175.466 E(VDW )=1737.989 E(ELEC)=-30969.311 | | E(HARM)=2022.429 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=35.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1120.494 E(kin)=418.367 temperature=15.139 | | Etotal =828.242 grad(E)=1.245 E(BOND)=213.184 E(ANGL)=146.229 | | E(DIHE)=6.350 E(IMPR)=9.352 E(VDW )=101.812 E(ELEC)=264.096 | | E(HARM)=416.174 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=4.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68993 -5.17524 -12.51890 velocity [A/ps] : 0.00703 -0.00180 -0.02152 ang. mom. [amu A/ps] : -20971.10415 17814.54181 270885.41308 kin. ener. [Kcal/mol] : 0.28570 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68993 -5.17524 -12.51890 velocity [A/ps] : -0.01316 0.00625 0.02430 ang. mom. [amu A/ps] : 342359.14098 52235.86668 -42551.11077 kin. ener. [Kcal/mol] : 0.44461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68993 -5.17524 -12.51890 velocity [A/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)=-11798.610 E(kin)=11108.766 temperature=401.984 | | Etotal =-22907.376 grad(E)=27.106 E(BOND)=2952.759 E(ANGL)=1971.316 | | E(DIHE)=1083.975 E(IMPR)=181.122 E(VDW )=1733.399 E(ELEC)=-30890.815 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=46.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 892397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6418.157 E(kin)=10825.068 temperature=391.718 | | Etotal =-17243.225 grad(E)=33.533 E(BOND)=4101.380 E(ANGL)=2740.059 | | E(DIHE)=1075.688 E(IMPR)=205.918 E(VDW )=1446.438 E(ELEC)=-29927.575 | | E(HARM)=3058.331 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=39.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8735.690 E(kin)=10169.342 temperature=367.989 | | Etotal =-18905.032 grad(E)=31.766 E(BOND)=3744.855 E(ANGL)=2552.952 | | E(DIHE)=1076.429 E(IMPR)=187.264 E(VDW )=1690.608 E(ELEC)=-30600.737 | | E(HARM)=2384.967 E(CDIH)=16.421 E(NCS )=0.000 E(NOE )=42.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1822.290 E(kin)=445.959 temperature=16.138 | | Etotal =1633.241 grad(E)=1.627 E(BOND)=290.278 E(ANGL)=216.808 | | E(DIHE)=9.195 E(IMPR)=12.487 E(VDW )=150.602 E(ELEC)=355.418 | | E(HARM)=1047.238 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6644.941 E(kin)=10963.474 temperature=396.726 | | Etotal =-17608.415 grad(E)=33.989 E(BOND)=4110.023 E(ANGL)=2933.575 | | E(DIHE)=1068.305 E(IMPR)=211.027 E(VDW )=1905.934 E(ELEC)=-30612.097 | | E(HARM)=2712.540 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=47.945 | | 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)=-6493.599 E(kin)=11097.833 temperature=401.588 | | Etotal =-17591.432 grad(E)=33.501 E(BOND)=4079.498 E(ANGL)=2778.371 | | E(DIHE)=1076.854 E(IMPR)=203.267 E(VDW )=1609.078 E(ELEC)=-30165.508 | | E(HARM)=2765.235 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=42.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.803 E(kin)=151.431 temperature=5.480 | | Etotal =180.926 grad(E)=0.605 E(BOND)=154.832 E(ANGL)=100.085 | | E(DIHE)=5.104 E(IMPR)=3.777 E(VDW )=147.693 E(ELEC)=194.414 | | E(HARM)=89.922 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=2.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7614.645 E(kin)=10633.587 temperature=384.789 | | Etotal =-18248.232 grad(E)=32.634 E(BOND)=3912.177 E(ANGL)=2665.661 | | E(DIHE)=1076.642 E(IMPR)=195.265 E(VDW )=1649.843 E(ELEC)=-30383.122 | | E(HARM)=2575.101 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=42.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1709.472 E(kin)=571.340 temperature=20.675 | | Etotal =1334.725 grad(E)=1.503 E(BOND)=286.555 E(ANGL)=203.015 | | E(DIHE)=7.439 E(IMPR)=12.211 E(VDW )=154.625 E(ELEC)=359.744 | | E(HARM)=767.168 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6713.170 E(kin)=11024.843 temperature=398.947 | | Etotal =-17738.013 grad(E)=33.277 E(BOND)=3988.597 E(ANGL)=2780.308 | | E(DIHE)=1087.055 E(IMPR)=202.106 E(VDW )=1627.674 E(ELEC)=-30144.040 | | E(HARM)=2669.807 E(CDIH)=12.501 E(NCS )=0.000 E(NOE )=37.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6678.509 E(kin)=11064.241 temperature=400.372 | | Etotal =-17742.750 grad(E)=33.332 E(BOND)=4050.053 E(ANGL)=2747.638 | | E(DIHE)=1074.378 E(IMPR)=204.539 E(VDW )=1775.233 E(ELEC)=-30284.858 | | E(HARM)=2630.590 E(CDIH)=18.588 E(NCS )=0.000 E(NOE )=41.088 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.767 E(kin)=144.055 temperature=5.213 | | Etotal =146.865 grad(E)=0.660 E(BOND)=142.337 E(ANGL)=98.739 | | E(DIHE)=8.315 E(IMPR)=5.858 E(VDW )=119.259 E(ELEC)=170.339 | | E(HARM)=50.907 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7302.600 E(kin)=10777.139 temperature=389.983 | | Etotal =-18079.738 grad(E)=32.867 E(BOND)=3958.135 E(ANGL)=2692.987 | | E(DIHE)=1075.887 E(IMPR)=198.357 E(VDW )=1691.640 E(ELEC)=-30350.368 | | E(HARM)=2593.597 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=41.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1464.077 E(kin)=515.510 temperature=18.654 | | Etotal =1118.763 grad(E)=1.326 E(BOND)=256.359 E(ANGL)=179.499 | | E(DIHE)=7.815 E(IMPR)=11.400 E(VDW )=155.480 E(ELEC)=313.201 | | E(HARM)=627.625 E(CDIH)=4.420 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 | ------------------------------------------------------------------------------- NBONDS: found 892639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6720.464 E(kin)=11256.372 temperature=407.325 | | Etotal =-17976.836 grad(E)=32.273 E(BOND)=3778.280 E(ANGL)=2690.376 | | E(DIHE)=1111.396 E(IMPR)=211.358 E(VDW )=1794.536 E(ELEC)=-30251.568 | | E(HARM)=2615.197 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6692.392 E(kin)=11059.651 temperature=400.206 | | Etotal =-17752.043 grad(E)=33.287 E(BOND)=4019.720 E(ANGL)=2759.935 | | E(DIHE)=1093.026 E(IMPR)=208.850 E(VDW )=1674.912 E(ELEC)=-30297.560 | | E(HARM)=2727.355 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=42.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.240 E(kin)=124.730 temperature=4.513 | | Etotal =127.010 grad(E)=0.592 E(BOND)=153.030 E(ANGL)=84.662 | | E(DIHE)=6.778 E(IMPR)=11.377 E(VDW )=43.724 E(ELEC)=116.963 | | E(HARM)=71.501 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7150.048 E(kin)=10847.767 temperature=392.539 | | Etotal =-17997.814 grad(E)=32.972 E(BOND)=3973.532 E(ANGL)=2709.724 | | E(DIHE)=1080.172 E(IMPR)=200.980 E(VDW )=1687.458 E(ELEC)=-30337.166 | | E(HARM)=2627.037 E(CDIH)=18.462 E(NCS )=0.000 E(NOE )=41.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1295.244 E(kin)=467.084 temperature=16.902 | | Etotal =981.270 grad(E)=1.200 E(BOND)=236.338 E(ANGL)=163.698 | | E(DIHE)=10.601 E(IMPR)=12.267 E(VDW )=136.605 E(ELEC)=278.413 | | E(HARM)=547.784 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=3.709 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68892 -5.17468 -12.51874 velocity [A/ps] : -0.03350 -0.02695 0.01382 ang. mom. [amu A/ps] : 210845.01796 35199.13169 32704.23141 kin. ener. [Kcal/mol] : 1.12982 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68892 -5.17468 -12.51874 velocity [A/ps] : -0.02574 0.00946 0.06248 ang. mom. [amu A/ps] :-116022.84636 385823.42581-344835.27999 kin. ener. [Kcal/mol] : 2.57867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68892 -5.17468 -12.51874 velocity [A/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)=-6762.747 E(kin)=13829.286 temperature=500.429 | | Etotal =-20592.033 grad(E)=31.794 E(BOND)=3778.280 E(ANGL)=2690.376 | | E(DIHE)=1111.396 E(IMPR)=211.358 E(VDW )=1794.536 E(ELEC)=-30251.568 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-582.395 E(kin)=13426.600 temperature=485.857 | | Etotal =-14008.995 grad(E)=38.510 E(BOND)=5115.267 E(ANGL)=3509.288 | | E(DIHE)=1112.640 E(IMPR)=228.775 E(VDW )=1423.766 E(ELEC)=-29218.157 | | E(HARM)=3758.155 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=48.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.270 E(kin)=12800.772 temperature=463.211 | | Etotal =-16150.043 grad(E)=36.045 E(BOND)=4541.983 E(ANGL)=3206.125 | | E(DIHE)=1104.451 E(IMPR)=212.604 E(VDW )=1654.080 E(ELEC)=-29781.537 | | E(HARM)=2844.991 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=48.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2104.226 E(kin)=485.226 temperature=17.558 | | Etotal =1939.053 grad(E)=1.647 E(BOND)=307.017 E(ANGL)=242.970 | | E(DIHE)=3.070 E(IMPR)=10.187 E(VDW )=180.484 E(ELEC)=429.648 | | E(HARM)=1277.144 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-720.461 E(kin)=13794.154 temperature=499.158 | | Etotal =-14514.615 grad(E)=38.678 E(BOND)=5101.106 E(ANGL)=3665.904 | | E(DIHE)=1080.125 E(IMPR)=224.044 E(VDW )=1812.131 E(ELEC)=-29751.904 | | E(HARM)=3286.704 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=53.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-554.582 E(kin)=13850.806 temperature=501.208 | | Etotal =-14405.388 grad(E)=37.980 E(BOND)=4985.585 E(ANGL)=3500.667 | | E(DIHE)=1097.348 E(IMPR)=213.767 E(VDW )=1550.177 E(ELEC)=-29199.433 | | E(HARM)=3375.022 E(CDIH)=21.749 E(NCS )=0.000 E(NOE )=49.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.772 E(kin)=178.571 temperature=6.462 | | Etotal =216.730 grad(E)=0.700 E(BOND)=189.733 E(ANGL)=132.576 | | E(DIHE)=11.300 E(IMPR)=14.350 E(VDW )=145.118 E(ELEC)=227.774 | | E(HARM)=142.244 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1951.926 E(kin)=13325.789 temperature=482.209 | | Etotal =-15277.715 grad(E)=37.012 E(BOND)=4763.784 E(ANGL)=3353.396 | | E(DIHE)=1100.899 E(IMPR)=213.185 E(VDW )=1602.129 E(ELEC)=-29490.485 | | E(HARM)=3110.007 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=48.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2042.665 E(kin)=639.772 temperature=23.151 | | Etotal =1632.300 grad(E)=1.593 E(BOND)=338.119 E(ANGL)=244.937 | | E(DIHE)=9.010 E(IMPR)=12.457 E(VDW )=171.802 E(ELEC)=450.500 | | E(HARM)=946.519 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-912.686 E(kin)=13709.717 temperature=496.102 | | Etotal =-14622.403 grad(E)=37.667 E(BOND)=4881.493 E(ANGL)=3430.604 | | E(DIHE)=1079.276 E(IMPR)=222.062 E(VDW )=1671.977 E(ELEC)=-29262.001 | | E(HARM)=3284.137 E(CDIH)=14.063 E(NCS )=0.000 E(NOE )=55.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-898.237 E(kin)=13842.831 temperature=500.919 | | Etotal =-14741.068 grad(E)=37.698 E(BOND)=4905.196 E(ANGL)=3440.100 | | E(DIHE)=1083.750 E(IMPR)=217.334 E(VDW )=1706.182 E(ELEC)=-29402.463 | | E(HARM)=3235.782 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.774 E(kin)=143.731 temperature=5.201 | | Etotal =133.959 grad(E)=0.608 E(BOND)=131.873 E(ANGL)=103.638 | | E(DIHE)=3.540 E(IMPR)=5.515 E(VDW )=97.580 E(ELEC)=172.320 | | E(HARM)=28.660 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=3.048 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1600.696 E(kin)=13498.137 temperature=488.446 | | Etotal =-15098.833 grad(E)=37.241 E(BOND)=4810.921 E(ANGL)=3382.297 | | E(DIHE)=1095.183 E(IMPR)=214.568 E(VDW )=1636.813 E(ELEC)=-29461.144 | | E(HARM)=3151.932 E(CDIH)=19.989 E(NCS )=0.000 E(NOE )=50.608 | | 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 150 steps ----------------------- | E(kin)+E(total)=1740.442 E(kin)=582.380 temperature=21.074 | | Etotal =1358.768 grad(E)=1.385 E(BOND)=294.036 E(ANGL)=212.713 | | E(DIHE)=11.120 E(IMPR)=10.836 E(VDW )=158.925 E(ELEC)=383.301 | | E(HARM)=775.277 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1036.717 E(kin)=14093.565 temperature=509.992 | | Etotal =-15130.282 grad(E)=36.713 E(BOND)=4724.232 E(ANGL)=3334.532 | | E(DIHE)=1096.478 E(IMPR)=226.281 E(VDW )=1688.074 E(ELEC)=-29457.797 | | E(HARM)=3179.750 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=57.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-906.661 E(kin)=13847.028 temperature=501.071 | | Etotal =-14753.689 grad(E)=37.620 E(BOND)=4888.374 E(ANGL)=3469.140 | | E(DIHE)=1083.226 E(IMPR)=219.788 E(VDW )=1675.463 E(ELEC)=-29499.481 | | E(HARM)=3334.177 E(CDIH)=22.187 E(NCS )=0.000 E(NOE )=53.437 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.047 E(kin)=127.202 temperature=4.603 | | Etotal =145.663 grad(E)=0.482 E(BOND)=174.510 E(ANGL)=91.965 | | E(DIHE)=6.169 E(IMPR)=7.458 E(VDW )=22.544 E(ELEC)=154.786 | | E(HARM)=63.130 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=3.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1427.188 E(kin)=13585.359 temperature=491.602 | | Etotal =-15012.547 grad(E)=37.336 E(BOND)=4830.284 E(ANGL)=3404.008 | | E(DIHE)=1092.194 E(IMPR)=215.873 E(VDW )=1646.476 E(ELEC)=-29470.729 | | E(HARM)=3197.493 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=51.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1537.123 E(kin)=530.324 temperature=19.190 | | Etotal =1188.414 grad(E)=1.235 E(BOND)=271.258 E(ANGL)=193.555 | | E(DIHE)=11.360 E(IMPR)=10.348 E(VDW )=139.105 E(ELEC)=341.255 | | E(HARM)=676.768 E(CDIH)=5.193 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.01465 0.03357 0.01407 ang. mom. [amu A/ps] : 196864.93870 499777.31071 198846.85341 kin. ener. [Kcal/mol] : 0.85275 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.02959 -0.01332 -0.01735 ang. mom. [amu A/ps] : -10457.90176-328104.19289 121961.14906 kin. ener. [Kcal/mol] : 0.74976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 894274 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)=-2204.800 E(kin)=13912.278 temperature=503.432 | | Etotal =-16117.077 grad(E)=36.262 E(BOND)=4724.232 E(ANGL)=3334.532 | | E(DIHE)=3289.433 E(IMPR)=226.281 E(VDW )=1688.074 E(ELEC)=-29457.797 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=57.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1879.277 E(kin)=13786.294 temperature=498.873 | | Etotal =-15665.571 grad(E)=36.584 E(BOND)=4637.615 E(ANGL)=3662.237 | | E(DIHE)=2717.171 E(IMPR)=272.512 E(VDW )=1257.904 E(ELEC)=-28319.092 | | E(HARM)=0.000 E(CDIH)=26.076 E(NCS )=0.000 E(NOE )=80.004 | | 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)=-1942.781 E(kin)=13774.713 temperature=498.454 | | Etotal =-15717.494 grad(E)=36.424 E(BOND)=4687.759 E(ANGL)=3559.220 | | E(DIHE)=2958.175 E(IMPR)=258.377 E(VDW )=1714.392 E(ELEC)=-28992.653 | | E(HARM)=0.000 E(CDIH)=26.119 E(NCS )=0.000 E(NOE )=71.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.575 E(kin)=155.161 temperature=5.615 | | Etotal =227.029 grad(E)=0.310 E(BOND)=127.177 E(ANGL)=97.031 | | E(DIHE)=152.991 E(IMPR)=11.917 E(VDW )=234.999 E(ELEC)=424.298 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=10.232 | | 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 899168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2356.559 E(kin)=13866.901 temperature=501.790 | | Etotal =-16223.460 grad(E)=36.484 E(BOND)=4448.843 E(ANGL)=3830.638 | | E(DIHE)=2650.158 E(IMPR)=286.812 E(VDW )=914.984 E(ELEC)=-28475.883 | | E(HARM)=0.000 E(CDIH)=26.900 E(NCS )=0.000 E(NOE )=94.088 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2136.669 E(kin)=13879.807 temperature=502.257 | | Etotal =-16016.476 grad(E)=36.276 E(BOND)=4596.591 E(ANGL)=3684.756 | | E(DIHE)=2676.497 E(IMPR)=278.627 E(VDW )=998.259 E(ELEC)=-28354.937 | | E(HARM)=0.000 E(CDIH)=26.082 E(NCS )=0.000 E(NOE )=77.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.329 E(kin)=80.206 temperature=2.902 | | Etotal =152.381 grad(E)=0.285 E(BOND)=118.136 E(ANGL)=67.957 | | E(DIHE)=18.103 E(IMPR)=5.562 E(VDW )=123.393 E(ELEC)=111.387 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=12.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2039.725 E(kin)=13827.260 temperature=500.355 | | Etotal =-15866.985 grad(E)=36.350 E(BOND)=4642.175 E(ANGL)=3621.988 | | E(DIHE)=2817.336 E(IMPR)=268.502 E(VDW )=1356.325 E(ELEC)=-28673.795 | | E(HARM)=0.000 E(CDIH)=26.101 E(NCS )=0.000 E(NOE )=74.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.147 E(kin)=134.221 temperature=4.857 | | Etotal =244.394 grad(E)=0.307 E(BOND)=130.931 E(ANGL)=104.673 | | E(DIHE)=178.052 E(IMPR)=13.747 E(VDW )=404.273 E(ELEC)=444.846 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=11.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2625.591 E(kin)=13957.407 temperature=505.065 | | Etotal =-16582.998 grad(E)=36.365 E(BOND)=4336.424 E(ANGL)=3741.491 | | E(DIHE)=2628.129 E(IMPR)=300.102 E(VDW )=1176.794 E(ELEC)=-28866.229 | | E(HARM)=0.000 E(CDIH)=35.260 E(NCS )=0.000 E(NOE )=65.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2528.531 E(kin)=13855.186 temperature=501.366 | | Etotal =-16383.717 grad(E)=36.057 E(BOND)=4550.690 E(ANGL)=3693.753 | | E(DIHE)=2631.633 E(IMPR)=305.633 E(VDW )=1106.368 E(ELEC)=-28777.856 | | E(HARM)=0.000 E(CDIH)=30.883 E(NCS )=0.000 E(NOE )=75.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.040 E(kin)=121.647 temperature=4.402 | | Etotal =128.868 grad(E)=0.485 E(BOND)=108.437 E(ANGL)=71.824 | | E(DIHE)=10.131 E(IMPR)=11.875 E(VDW )=85.686 E(ELEC)=120.069 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2202.660 E(kin)=13836.569 temperature=500.692 | | Etotal =-16039.229 grad(E)=36.252 E(BOND)=4611.680 E(ANGL)=3645.910 | | E(DIHE)=2755.435 E(IMPR)=280.879 E(VDW )=1273.006 E(ELEC)=-28708.482 | | E(HARM)=0.000 E(CDIH)=27.695 E(NCS )=0.000 E(NOE )=74.648 | | 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 150 steps ----------------------- | E(kin)+E(total)=284.908 E(kin)=130.828 temperature=4.734 | | Etotal =323.559 grad(E)=0.400 E(BOND)=131.179 E(ANGL)=100.838 | | E(DIHE)=169.802 E(IMPR)=21.895 E(VDW )=353.962 E(ELEC)=373.011 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=10.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 919261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3269.328 E(kin)=13849.599 temperature=501.164 | | Etotal =-17118.927 grad(E)=35.850 E(BOND)=4474.485 E(ANGL)=3661.322 | | E(DIHE)=2565.056 E(IMPR)=340.815 E(VDW )=1237.798 E(ELEC)=-29497.996 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=82.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2975.743 E(kin)=13892.888 temperature=502.730 | | Etotal =-16868.631 grad(E)=35.845 E(BOND)=4512.446 E(ANGL)=3701.859 | | E(DIHE)=2594.606 E(IMPR)=334.989 E(VDW )=1238.280 E(ELEC)=-29357.716 | | E(HARM)=0.000 E(CDIH)=27.928 E(NCS )=0.000 E(NOE )=78.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.110 E(kin)=92.316 temperature=3.341 | | Etotal =219.977 grad(E)=0.336 E(BOND)=100.751 E(ANGL)=92.469 | | E(DIHE)=17.976 E(IMPR)=12.055 E(VDW )=13.736 E(ELEC)=151.045 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=9.237 | | 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)=-2395.931 E(kin)=13850.648 temperature=501.202 | | Etotal =-16246.579 grad(E)=36.150 E(BOND)=4586.871 E(ANGL)=3659.897 | | E(DIHE)=2715.228 E(IMPR)=294.407 E(VDW )=1264.325 E(ELEC)=-28870.790 | | E(HARM)=0.000 E(CDIH)=27.753 E(NCS )=0.000 E(NOE )=75.730 | | 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 200 steps ----------------------- | E(kin)+E(total)=427.963 E(kin)=124.749 temperature=4.514 | | Etotal =468.613 grad(E)=0.424 E(BOND)=131.492 E(ANGL)=101.739 | | E(DIHE)=162.958 E(IMPR)=30.738 E(VDW )=306.986 E(ELEC)=434.843 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=10.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3639.167 E(kin)=13972.704 temperature=505.619 | | Etotal =-17611.871 grad(E)=34.903 E(BOND)=4401.644 E(ANGL)=3617.690 | | E(DIHE)=2553.651 E(IMPR)=340.089 E(VDW )=1284.070 E(ELEC)=-29911.381 | | E(HARM)=0.000 E(CDIH)=26.411 E(NCS )=0.000 E(NOE )=75.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3454.658 E(kin)=13862.624 temperature=501.635 | | Etotal =-17317.282 grad(E)=35.546 E(BOND)=4450.103 E(ANGL)=3665.102 | | E(DIHE)=2578.498 E(IMPR)=329.670 E(VDW )=1313.046 E(ELEC)=-29756.784 | | E(HARM)=0.000 E(CDIH)=28.467 E(NCS )=0.000 E(NOE )=74.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.307 E(kin)=84.019 temperature=3.040 | | Etotal =135.403 grad(E)=0.342 E(BOND)=109.474 E(ANGL)=71.073 | | E(DIHE)=16.145 E(IMPR)=4.492 E(VDW )=25.164 E(ELEC)=111.321 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2607.676 E(kin)=13853.044 temperature=501.289 | | Etotal =-16460.720 grad(E)=36.030 E(BOND)=4559.518 E(ANGL)=3660.938 | | E(DIHE)=2687.882 E(IMPR)=301.459 E(VDW )=1274.069 E(ELEC)=-29047.989 | | E(HARM)=0.000 E(CDIH)=27.896 E(NCS )=0.000 E(NOE )=75.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=572.607 E(kin)=117.833 temperature=4.264 | | Etotal =602.304 grad(E)=0.475 E(BOND)=138.643 E(ANGL)=96.412 | | E(DIHE)=155.844 E(IMPR)=30.966 E(VDW )=275.497 E(ELEC)=528.533 | | E(HARM)=0.000 E(CDIH)=5.872 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 | ------------------------------------------------------------------------------- NBONDS: found 946595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3845.344 E(kin)=13828.600 temperature=500.404 | | Etotal =-17673.944 grad(E)=35.049 E(BOND)=4539.235 E(ANGL)=3584.998 | | E(DIHE)=2542.191 E(IMPR)=349.138 E(VDW )=1212.122 E(ELEC)=-29998.020 | | E(HARM)=0.000 E(CDIH)=23.687 E(NCS )=0.000 E(NOE )=72.704 | | 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)=-3630.832 E(kin)=13840.225 temperature=500.825 | | Etotal =-17471.057 grad(E)=35.435 E(BOND)=4419.622 E(ANGL)=3710.081 | | E(DIHE)=2534.152 E(IMPR)=353.071 E(VDW )=1225.311 E(ELEC)=-29816.123 | | E(HARM)=0.000 E(CDIH)=28.455 E(NCS )=0.000 E(NOE )=74.375 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.035 E(kin)=88.572 temperature=3.205 | | Etotal =126.637 grad(E)=0.234 E(BOND)=103.821 E(ANGL)=60.451 | | E(DIHE)=11.457 E(IMPR)=13.212 E(VDW )=37.225 E(ELEC)=109.228 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=8.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2778.202 E(kin)=13850.907 temperature=501.211 | | Etotal =-16629.110 grad(E)=35.930 E(BOND)=4536.202 E(ANGL)=3669.129 | | E(DIHE)=2662.260 E(IMPR)=310.061 E(VDW )=1265.943 E(ELEC)=-29176.011 | | E(HARM)=0.000 E(CDIH)=27.989 E(NCS )=0.000 E(NOE )=75.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=647.576 E(kin)=113.582 temperature=4.110 | | Etotal =668.398 grad(E)=0.496 E(BOND)=143.293 E(ANGL)=93.223 | | E(DIHE)=153.440 E(IMPR)=34.614 E(VDW )=252.606 E(ELEC)=562.784 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=9.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 962956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3919.426 E(kin)=13873.731 temperature=502.037 | | Etotal =-17793.156 grad(E)=35.198 E(BOND)=4426.225 E(ANGL)=3623.895 | | E(DIHE)=2563.374 E(IMPR)=340.028 E(VDW )=1282.088 E(ELEC)=-30146.042 | | E(HARM)=0.000 E(CDIH)=26.573 E(NCS )=0.000 E(NOE )=90.704 | | 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)=-3862.399 E(kin)=13828.527 temperature=500.401 | | Etotal =-17690.925 grad(E)=35.281 E(BOND)=4396.300 E(ANGL)=3668.395 | | E(DIHE)=2550.571 E(IMPR)=340.450 E(VDW )=1304.530 E(ELEC)=-30058.348 | | E(HARM)=0.000 E(CDIH)=27.360 E(NCS )=0.000 E(NOE )=79.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.488 E(kin)=76.984 temperature=2.786 | | Etotal =82.128 grad(E)=0.283 E(BOND)=86.413 E(ANGL)=60.881 | | E(DIHE)=9.762 E(IMPR)=7.755 E(VDW )=61.984 E(ELEC)=105.110 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2933.088 E(kin)=13847.710 temperature=501.096 | | Etotal =-16780.798 grad(E)=35.838 E(BOND)=4516.216 E(ANGL)=3669.024 | | E(DIHE)=2646.305 E(IMPR)=314.403 E(VDW )=1271.455 E(ELEC)=-29302.060 | | E(HARM)=0.000 E(CDIH)=27.899 E(NCS )=0.000 E(NOE )=75.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=709.561 E(kin)=109.389 temperature=3.958 | | Etotal =722.463 grad(E)=0.523 E(BOND)=145.131 E(ANGL)=89.323 | | E(DIHE)=147.382 E(IMPR)=33.892 E(VDW )=235.426 E(ELEC)=606.949 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=9.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4051.716 E(kin)=13719.067 temperature=496.440 | | Etotal =-17770.783 grad(E)=35.385 E(BOND)=4503.558 E(ANGL)=3646.039 | | E(DIHE)=2601.572 E(IMPR)=348.089 E(VDW )=1240.441 E(ELEC)=-30196.985 | | E(HARM)=0.000 E(CDIH)=29.314 E(NCS )=0.000 E(NOE )=57.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.271 E(kin)=13832.056 temperature=500.529 | | Etotal =-17859.327 grad(E)=35.168 E(BOND)=4380.236 E(ANGL)=3626.664 | | E(DIHE)=2571.155 E(IMPR)=355.728 E(VDW )=1273.611 E(ELEC)=-30158.723 | | E(HARM)=0.000 E(CDIH)=24.012 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.365 E(kin)=66.271 temperature=2.398 | | Etotal =65.481 grad(E)=0.167 E(BOND)=93.503 E(ANGL)=52.854 | | E(DIHE)=16.444 E(IMPR)=8.050 E(VDW )=25.449 E(ELEC)=51.958 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=11.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3069.860 E(kin)=13845.753 temperature=501.025 | | Etotal =-16915.614 grad(E)=35.754 E(BOND)=4499.218 E(ANGL)=3663.729 | | E(DIHE)=2636.911 E(IMPR)=319.568 E(VDW )=1271.724 E(ELEC)=-29409.143 | | E(HARM)=0.000 E(CDIH)=27.413 E(NCS )=0.000 E(NOE )=74.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=756.125 E(kin)=105.100 temperature=3.803 | | Etotal =764.508 grad(E)=0.541 E(BOND)=146.783 E(ANGL)=86.757 | | E(DIHE)=140.206 E(IMPR)=34.640 E(VDW )=220.406 E(ELEC)=634.778 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=10.170 | | 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 993039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4180.811 E(kin)=13894.428 temperature=502.786 | | Etotal =-18075.239 grad(E)=34.923 E(BOND)=4366.047 E(ANGL)=3664.075 | | E(DIHE)=2543.862 E(IMPR)=327.961 E(VDW )=1198.210 E(ELEC)=-30270.225 | | E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=73.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4098.628 E(kin)=13835.446 temperature=500.652 | | Etotal =-17934.075 grad(E)=35.110 E(BOND)=4364.799 E(ANGL)=3650.387 | | E(DIHE)=2560.269 E(IMPR)=345.900 E(VDW )=1191.428 E(ELEC)=-30144.879 | | E(HARM)=0.000 E(CDIH)=25.564 E(NCS )=0.000 E(NOE )=72.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.670 E(kin)=47.532 temperature=1.720 | | Etotal =64.325 grad(E)=0.115 E(BOND)=83.840 E(ANGL)=39.949 | | E(DIHE)=17.167 E(IMPR)=11.477 E(VDW )=18.502 E(ELEC)=64.208 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=4.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3184.168 E(kin)=13844.608 temperature=500.983 | | Etotal =-17028.776 grad(E)=35.682 E(BOND)=4484.283 E(ANGL)=3662.246 | | E(DIHE)=2628.395 E(IMPR)=322.494 E(VDW )=1262.803 E(ELEC)=-29490.891 | | E(HARM)=0.000 E(CDIH)=27.208 E(NCS )=0.000 E(NOE )=74.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=782.888 E(kin)=100.400 temperature=3.633 | | Etotal =788.947 grad(E)=0.550 E(BOND)=147.367 E(ANGL)=82.978 | | E(DIHE)=134.486 E(IMPR)=33.908 E(VDW )=209.418 E(ELEC)=641.944 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4276.137 E(kin)=13834.567 temperature=500.620 | | Etotal =-18110.705 grad(E)=34.863 E(BOND)=4380.290 E(ANGL)=3537.668 | | E(DIHE)=2533.894 E(IMPR)=329.001 E(VDW )=1210.350 E(ELEC)=-30183.351 | | E(HARM)=0.000 E(CDIH)=23.722 E(NCS )=0.000 E(NOE )=57.722 | | 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)=-4229.774 E(kin)=13828.095 temperature=500.386 | | Etotal =-18057.869 grad(E)=35.043 E(BOND)=4353.870 E(ANGL)=3614.567 | | E(DIHE)=2526.202 E(IMPR)=337.306 E(VDW )=1177.305 E(ELEC)=-30165.679 | | E(HARM)=0.000 E(CDIH)=28.940 E(NCS )=0.000 E(NOE )=69.620 | | 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)=26.981 E(kin)=40.658 temperature=1.471 | | Etotal =48.980 grad(E)=0.162 E(BOND)=87.235 E(ANGL)=56.904 | | E(DIHE)=8.476 E(IMPR)=18.754 E(VDW )=24.196 E(ELEC)=77.554 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=12.652 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3288.729 E(kin)=13842.957 temperature=500.924 | | Etotal =-17131.685 grad(E)=35.618 E(BOND)=4471.242 E(ANGL)=3657.479 | | E(DIHE)=2618.176 E(IMPR)=323.975 E(VDW )=1254.253 E(ELEC)=-29558.370 | | E(HARM)=0.000 E(CDIH)=27.381 E(NCS )=0.000 E(NOE )=74.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=806.282 E(kin)=96.239 temperature=3.483 | | Etotal =809.781 grad(E)=0.558 E(BOND)=147.773 E(ANGL)=82.007 | | E(DIHE)=131.244 E(IMPR)=33.010 E(VDW )=200.466 E(ELEC)=642.234 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=10.174 | | 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 1019500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4416.336 E(kin)=13765.098 temperature=498.106 | | Etotal =-18181.434 grad(E)=34.873 E(BOND)=4378.066 E(ANGL)=3578.305 | | E(DIHE)=2547.399 E(IMPR)=339.317 E(VDW )=1251.015 E(ELEC)=-30374.676 | | E(HARM)=0.000 E(CDIH)=30.618 E(NCS )=0.000 E(NOE )=68.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.779 E(kin)=13832.805 temperature=500.556 | | Etotal =-18187.584 grad(E)=34.980 E(BOND)=4335.606 E(ANGL)=3609.268 | | E(DIHE)=2520.106 E(IMPR)=332.505 E(VDW )=1245.933 E(ELEC)=-30321.922 | | E(HARM)=0.000 E(CDIH)=26.666 E(NCS )=0.000 E(NOE )=64.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.606 E(kin)=46.245 temperature=1.673 | | Etotal =72.944 grad(E)=0.166 E(BOND)=76.100 E(ANGL)=63.577 | | E(DIHE)=13.661 E(IMPR)=9.784 E(VDW )=20.437 E(ELEC)=111.692 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=4.902 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3385.642 E(kin)=13842.034 temperature=500.890 | | Etotal =-17227.676 grad(E)=35.560 E(BOND)=4458.911 E(ANGL)=3653.096 | | E(DIHE)=2609.260 E(IMPR)=324.751 E(VDW )=1253.496 E(ELEC)=-29627.784 | | E(HARM)=0.000 E(CDIH)=27.316 E(NCS )=0.000 E(NOE )=73.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=827.811 E(kin)=92.860 temperature=3.360 | | Etotal =829.915 grad(E)=0.565 E(BOND)=147.982 E(ANGL)=81.690 | | E(DIHE)=128.339 E(IMPR)=31.707 E(VDW )=191.252 E(ELEC)=651.372 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=10.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4400.374 E(kin)=13830.466 temperature=500.472 | | Etotal =-18230.840 grad(E)=34.813 E(BOND)=4388.581 E(ANGL)=3551.765 | | E(DIHE)=2550.848 E(IMPR)=342.208 E(VDW )=1128.038 E(ELEC)=-30278.850 | | E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=63.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4368.901 E(kin)=13816.933 temperature=499.982 | | Etotal =-18185.833 grad(E)=34.968 E(BOND)=4329.283 E(ANGL)=3620.828 | | E(DIHE)=2530.343 E(IMPR)=336.862 E(VDW )=1158.734 E(ELEC)=-30258.965 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=70.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.807 E(kin)=58.573 temperature=2.120 | | Etotal =62.318 grad(E)=0.091 E(BOND)=83.497 E(ANGL)=48.276 | | E(DIHE)=14.473 E(IMPR)=5.748 E(VDW )=83.185 E(ELEC)=87.267 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=8.432 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3467.580 E(kin)=13839.942 temperature=500.814 | | Etotal =-17307.523 grad(E)=35.511 E(BOND)=4448.109 E(ANGL)=3650.407 | | E(DIHE)=2602.684 E(IMPR)=325.760 E(VDW )=1245.600 E(ELEC)=-29680.382 | | E(HARM)=0.000 E(CDIH)=27.254 E(NCS )=0.000 E(NOE )=73.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=837.932 E(kin)=90.765 temperature=3.284 | | Etotal =837.744 grad(E)=0.566 E(BOND)=148.116 E(ANGL)=79.944 | | E(DIHE)=124.866 E(IMPR)=30.586 E(VDW )=186.525 E(ELEC)=648.070 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.111 | | 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 1040612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4484.195 E(kin)=13784.976 temperature=498.825 | | Etotal =-18269.171 grad(E)=34.959 E(BOND)=4403.668 E(ANGL)=3644.258 | | E(DIHE)=2537.721 E(IMPR)=344.083 E(VDW )=999.931 E(ELEC)=-30290.739 | | E(HARM)=0.000 E(CDIH)=28.216 E(NCS )=0.000 E(NOE )=63.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4463.580 E(kin)=13827.453 temperature=500.362 | | Etotal =-18291.033 grad(E)=34.890 E(BOND)=4310.946 E(ANGL)=3665.852 | | E(DIHE)=2543.860 E(IMPR)=339.328 E(VDW )=1010.325 E(ELEC)=-30252.024 | | E(HARM)=0.000 E(CDIH)=22.636 E(NCS )=0.000 E(NOE )=68.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.205 E(kin)=67.022 temperature=2.425 | | Etotal =72.773 grad(E)=0.144 E(BOND)=68.043 E(ANGL)=48.448 | | E(DIHE)=9.009 E(IMPR)=11.093 E(VDW )=52.684 E(ELEC)=92.146 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=5.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3544.196 E(kin)=13838.981 temperature=500.780 | | Etotal =-17383.177 grad(E)=35.463 E(BOND)=4437.558 E(ANGL)=3651.595 | | E(DIHE)=2598.159 E(IMPR)=326.804 E(VDW )=1227.502 E(ELEC)=-29724.355 | | E(HARM)=0.000 E(CDIH)=26.899 E(NCS )=0.000 E(NOE )=72.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=847.784 E(kin)=89.226 temperature=3.229 | | Etotal =846.712 grad(E)=0.570 E(BOND)=148.131 E(ANGL)=78.082 | | E(DIHE)=121.013 E(IMPR)=29.767 E(VDW )=190.419 E(ELEC)=641.517 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=9.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4467.800 E(kin)=13890.019 temperature=502.627 | | Etotal =-18357.819 grad(E)=34.646 E(BOND)=4350.520 E(ANGL)=3622.406 | | E(DIHE)=2525.808 E(IMPR)=347.315 E(VDW )=949.517 E(ELEC)=-30238.604 | | E(HARM)=0.000 E(CDIH)=26.878 E(NCS )=0.000 E(NOE )=58.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4458.861 E(kin)=13816.638 temperature=499.971 | | Etotal =-18275.499 grad(E)=34.884 E(BOND)=4319.246 E(ANGL)=3615.518 | | E(DIHE)=2531.155 E(IMPR)=349.803 E(VDW )=1030.656 E(ELEC)=-30216.413 | | E(HARM)=0.000 E(CDIH)=28.114 E(NCS )=0.000 E(NOE )=66.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.573 E(kin)=60.442 temperature=2.187 | | Etotal =62.921 grad(E)=0.177 E(BOND)=69.072 E(ANGL)=67.420 | | E(DIHE)=12.550 E(IMPR)=9.244 E(VDW )=58.151 E(ELEC)=48.350 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3609.529 E(kin)=13837.385 temperature=500.722 | | Etotal =-17446.914 grad(E)=35.422 E(BOND)=4429.107 E(ANGL)=3649.018 | | E(DIHE)=2593.373 E(IMPR)=328.447 E(VDW )=1213.441 E(ELEC)=-29759.502 | | E(HARM)=0.000 E(CDIH)=26.986 E(NCS )=0.000 E(NOE )=72.216 | | 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 700 steps ----------------------- | E(kin)+E(total)=850.265 E(kin)=87.673 temperature=3.173 | | Etotal =847.825 grad(E)=0.571 E(BOND)=147.121 E(ANGL)=77.925 | | E(DIHE)=117.928 E(IMPR)=29.394 E(VDW )=191.000 E(ELEC)=631.169 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4589.278 E(kin)=13781.037 temperature=498.683 | | Etotal =-18370.315 grad(E)=35.057 E(BOND)=4352.657 E(ANGL)=3619.629 | | E(DIHE)=2544.715 E(IMPR)=344.140 E(VDW )=1113.563 E(ELEC)=-30438.003 | | E(HARM)=0.000 E(CDIH)=23.048 E(NCS )=0.000 E(NOE )=69.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4589.503 E(kin)=13832.120 temperature=500.531 | | Etotal =-18421.623 grad(E)=34.804 E(BOND)=4309.852 E(ANGL)=3621.656 | | E(DIHE)=2535.477 E(IMPR)=351.632 E(VDW )=1038.956 E(ELEC)=-30383.543 | | E(HARM)=0.000 E(CDIH)=30.268 E(NCS )=0.000 E(NOE )=74.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.791 E(kin)=56.192 temperature=2.033 | | Etotal =63.911 grad(E)=0.158 E(BOND)=67.974 E(ANGL)=51.315 | | E(DIHE)=12.669 E(IMPR)=8.818 E(VDW )=56.402 E(ELEC)=89.611 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=10.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3674.861 E(kin)=13837.034 temperature=500.709 | | Etotal =-17511.895 grad(E)=35.381 E(BOND)=4421.157 E(ANGL)=3647.194 | | E(DIHE)=2589.513 E(IMPR)=329.992 E(VDW )=1201.809 E(ELEC)=-29801.104 | | E(HARM)=0.000 E(CDIH)=27.204 E(NCS )=0.000 E(NOE )=72.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=857.161 E(kin)=85.944 temperature=3.110 | | Etotal =854.560 grad(E)=0.574 E(BOND)=146.269 E(ANGL)=76.744 | | E(DIHE)=114.888 E(IMPR)=29.069 E(VDW )=190.146 E(ELEC)=629.748 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4666.240 E(kin)=13916.394 temperature=503.581 | | Etotal =-18582.634 grad(E)=34.646 E(BOND)=4252.685 E(ANGL)=3567.513 | | E(DIHE)=2537.354 E(IMPR)=329.706 E(VDW )=1082.150 E(ELEC)=-30453.348 | | E(HARM)=0.000 E(CDIH)=30.262 E(NCS )=0.000 E(NOE )=71.043 | | 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)=-4644.168 E(kin)=13829.430 temperature=500.434 | | Etotal =-18473.598 grad(E)=34.736 E(BOND)=4299.876 E(ANGL)=3622.559 | | E(DIHE)=2543.821 E(IMPR)=346.598 E(VDW )=1160.032 E(ELEC)=-30538.922 | | E(HARM)=0.000 E(CDIH)=28.775 E(NCS )=0.000 E(NOE )=63.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.908 E(kin)=66.990 temperature=2.424 | | Etotal =71.443 grad(E)=0.182 E(BOND)=61.724 E(ANGL)=38.392 | | E(DIHE)=11.018 E(IMPR)=10.517 E(VDW )=45.185 E(ELEC)=75.256 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=4.952 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3735.442 E(kin)=13836.559 temperature=500.692 | | Etotal =-17572.001 grad(E)=35.340 E(BOND)=4413.577 E(ANGL)=3645.654 | | E(DIHE)=2586.658 E(IMPR)=331.030 E(VDW )=1199.198 E(ELEC)=-29847.218 | | E(HARM)=0.000 E(CDIH)=27.303 E(NCS )=0.000 E(NOE )=71.798 | | 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 800 steps ----------------------- | E(kin)+E(total)=862.523 E(kin)=84.904 temperature=3.072 | | Etotal =859.734 grad(E)=0.579 E(BOND)=145.456 E(ANGL)=75.161 | | E(DIHE)=111.822 E(IMPR)=28.553 E(VDW )=184.731 E(ELEC)=635.647 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=9.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1067604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4686.831 E(kin)=13792.125 temperature=499.084 | | Etotal =-18478.956 grad(E)=34.635 E(BOND)=4215.890 E(ANGL)=3605.248 | | E(DIHE)=2552.399 E(IMPR)=348.829 E(VDW )=1051.891 E(ELEC)=-30356.200 | | E(HARM)=0.000 E(CDIH)=24.802 E(NCS )=0.000 E(NOE )=78.184 | | 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)=-4793.565 E(kin)=13816.250 temperature=499.957 | | Etotal =-18609.815 grad(E)=34.622 E(BOND)=4259.079 E(ANGL)=3576.784 | | E(DIHE)=2549.237 E(IMPR)=334.144 E(VDW )=976.844 E(ELEC)=-30400.737 | | E(HARM)=0.000 E(CDIH)=25.369 E(NCS )=0.000 E(NOE )=69.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.911 E(kin)=57.505 temperature=2.081 | | Etotal =77.699 grad(E)=0.106 E(BOND)=60.637 E(ANGL)=25.864 | | E(DIHE)=10.504 E(IMPR)=6.033 E(VDW )=78.224 E(ELEC)=59.833 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=4.167 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3797.685 E(kin)=13835.364 temperature=500.649 | | Etotal =-17633.049 grad(E)=35.298 E(BOND)=4404.489 E(ANGL)=3641.603 | | E(DIHE)=2584.456 E(IMPR)=331.213 E(VDW )=1186.118 E(ELEC)=-29879.778 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=71.661 | | 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 850 steps ----------------------- | E(kin)+E(total)=873.137 E(kin)=83.678 temperature=3.028 | | Etotal =869.280 grad(E)=0.587 E(BOND)=146.461 E(ANGL)=74.959 | | E(DIHE)=108.870 E(IMPR)=27.749 E(VDW )=187.657 E(ELEC)=630.438 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=9.653 | | 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 1071512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4640.661 E(kin)=13822.251 temperature=500.174 | | Etotal =-18462.912 grad(E)=34.768 E(BOND)=4277.917 E(ANGL)=3558.637 | | E(DIHE)=2521.049 E(IMPR)=372.303 E(VDW )=937.038 E(ELEC)=-30197.314 | | E(HARM)=0.000 E(CDIH)=17.420 E(NCS )=0.000 E(NOE )=50.037 | | 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)=-4646.967 E(kin)=13813.602 temperature=499.861 | | Etotal =-18460.570 grad(E)=34.717 E(BOND)=4276.023 E(ANGL)=3595.010 | | E(DIHE)=2529.777 E(IMPR)=357.119 E(VDW )=1024.021 E(ELEC)=-30336.264 | | E(HARM)=0.000 E(CDIH)=24.997 E(NCS )=0.000 E(NOE )=68.748 | | 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)=33.484 E(kin)=56.337 temperature=2.039 | | Etotal =60.853 grad(E)=0.164 E(BOND)=63.300 E(ANGL)=42.418 | | E(DIHE)=15.675 E(IMPR)=13.128 E(VDW )=41.033 E(ELEC)=70.615 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=10.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3844.867 E(kin)=13834.155 temperature=500.605 | | Etotal =-17679.023 grad(E)=35.266 E(BOND)=4397.352 E(ANGL)=3639.014 | | E(DIHE)=2581.419 E(IMPR)=332.652 E(VDW )=1177.113 E(ELEC)=-29905.138 | | E(HARM)=0.000 E(CDIH)=27.067 E(NCS )=0.000 E(NOE )=71.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=870.587 E(kin)=82.548 temperature=2.987 | | Etotal =865.912 grad(E)=0.587 E(BOND)=146.108 E(ANGL)=74.301 | | E(DIHE)=106.605 E(IMPR)=27.785 E(VDW )=186.363 E(ELEC)=621.757 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4585.381 E(kin)=13926.223 temperature=503.937 | | Etotal =-18511.604 grad(E)=34.467 E(BOND)=4208.658 E(ANGL)=3511.334 | | E(DIHE)=2569.822 E(IMPR)=334.021 E(VDW )=984.284 E(ELEC)=-30220.372 | | E(HARM)=0.000 E(CDIH)=24.673 E(NCS )=0.000 E(NOE )=75.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4610.455 E(kin)=13811.344 temperature=499.780 | | Etotal =-18421.799 grad(E)=34.725 E(BOND)=4271.149 E(ANGL)=3618.549 | | E(DIHE)=2547.956 E(IMPR)=350.739 E(VDW )=992.693 E(ELEC)=-30291.559 | | E(HARM)=0.000 E(CDIH)=26.456 E(NCS )=0.000 E(NOE )=62.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.291 E(kin)=55.784 temperature=2.019 | | Etotal =70.298 grad(E)=0.200 E(BOND)=58.773 E(ANGL)=52.620 | | E(DIHE)=16.174 E(IMPR)=11.804 E(VDW )=38.380 E(ELEC)=56.297 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3885.161 E(kin)=13832.955 temperature=500.562 | | Etotal =-17718.116 grad(E)=35.237 E(BOND)=4390.709 E(ANGL)=3637.937 | | E(DIHE)=2579.657 E(IMPR)=333.604 E(VDW )=1167.406 E(ELEC)=-29925.476 | | E(HARM)=0.000 E(CDIH)=27.035 E(NCS )=0.000 E(NOE )=71.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=864.508 E(kin)=81.518 temperature=2.950 | | Etotal =859.133 grad(E)=0.586 E(BOND)=145.602 E(ANGL)=73.462 | | E(DIHE)=104.097 E(IMPR)=27.478 E(VDW )=186.216 E(ELEC)=611.431 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=9.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4706.847 E(kin)=13806.751 temperature=499.613 | | Etotal =-18513.598 grad(E)=34.495 E(BOND)=4167.903 E(ANGL)=3585.996 | | E(DIHE)=2509.960 E(IMPR)=329.296 E(VDW )=821.340 E(ELEC)=-30008.436 | | E(HARM)=0.000 E(CDIH)=32.908 E(NCS )=0.000 E(NOE )=47.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4709.044 E(kin)=13829.836 temperature=500.449 | | Etotal =-18538.880 grad(E)=34.703 E(BOND)=4269.519 E(ANGL)=3563.259 | | E(DIHE)=2533.473 E(IMPR)=325.551 E(VDW )=869.461 E(ELEC)=-30193.874 | | E(HARM)=0.000 E(CDIH)=26.004 E(NCS )=0.000 E(NOE )=67.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.039 E(kin)=53.270 temperature=1.928 | | Etotal =59.503 grad(E)=0.212 E(BOND)=61.894 E(ANGL)=41.266 | | E(DIHE)=16.103 E(IMPR)=4.440 E(VDW )=39.987 E(ELEC)=55.315 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=10.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3926.355 E(kin)=13832.799 temperature=500.556 | | Etotal =-17759.154 grad(E)=35.211 E(BOND)=4384.650 E(ANGL)=3634.203 | | E(DIHE)=2577.348 E(IMPR)=333.202 E(VDW )=1152.509 E(ELEC)=-29938.896 | | E(HARM)=0.000 E(CDIH)=26.983 E(NCS )=0.000 E(NOE )=70.846 | | 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 1000 steps ----------------------- | E(kin)+E(total)=861.610 E(kin)=80.345 temperature=2.907 | | Etotal =856.376 grad(E)=0.585 E(BOND)=145.014 E(ANGL)=74.006 | | E(DIHE)=102.023 E(IMPR)=26.858 E(VDW )=192.975 E(ELEC)=598.941 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4540.837 E(kin)=13847.388 temperature=501.084 | | Etotal =-18388.225 grad(E)=34.650 E(BOND)=4260.216 E(ANGL)=3547.256 | | E(DIHE)=2567.511 E(IMPR)=327.047 E(VDW )=799.759 E(ELEC)=-29990.325 | | E(HARM)=0.000 E(CDIH)=23.812 E(NCS )=0.000 E(NOE )=76.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4571.149 E(kin)=13798.006 temperature=499.297 | | Etotal =-18369.155 grad(E)=34.832 E(BOND)=4278.673 E(ANGL)=3586.806 | | E(DIHE)=2547.931 E(IMPR)=332.306 E(VDW )=779.524 E(ELEC)=-29995.780 | | E(HARM)=0.000 E(CDIH)=29.558 E(NCS )=0.000 E(NOE )=71.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.893 E(kin)=54.195 temperature=1.961 | | Etotal =69.480 grad(E)=0.240 E(BOND)=53.233 E(ANGL)=35.343 | | E(DIHE)=20.646 E(IMPR)=9.725 E(VDW )=57.455 E(ELEC)=70.597 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=8.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3957.060 E(kin)=13831.142 temperature=500.496 | | Etotal =-17788.202 grad(E)=35.193 E(BOND)=4379.603 E(ANGL)=3631.946 | | E(DIHE)=2575.947 E(IMPR)=333.159 E(VDW )=1134.748 E(ELEC)=-29941.605 | | E(HARM)=0.000 E(CDIH)=27.106 E(NCS )=0.000 E(NOE )=70.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=852.091 E(kin)=79.641 temperature=2.882 | | Etotal =845.909 grad(E)=0.579 E(BOND)=143.778 E(ANGL)=73.331 | | E(DIHE)=99.863 E(IMPR)=26.297 E(VDW )=204.774 E(ELEC)=584.835 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=9.894 | | 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 1081964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4584.273 E(kin)=13773.187 temperature=498.399 | | Etotal =-18357.461 grad(E)=34.990 E(BOND)=4371.085 E(ANGL)=3550.267 | | E(DIHE)=2517.277 E(IMPR)=355.967 E(VDW )=864.535 E(ELEC)=-30103.581 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=65.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4534.527 E(kin)=13822.893 temperature=500.197 | | Etotal =-18357.420 grad(E)=34.935 E(BOND)=4314.482 E(ANGL)=3630.870 | | E(DIHE)=2537.576 E(IMPR)=349.433 E(VDW )=894.187 E(ELEC)=-30178.595 | | E(HARM)=0.000 E(CDIH)=28.003 E(NCS )=0.000 E(NOE )=66.625 | | 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)=18.979 E(kin)=42.766 temperature=1.548 | | Etotal =46.501 grad(E)=0.120 E(BOND)=62.177 E(ANGL)=56.712 | | E(DIHE)=14.126 E(IMPR)=10.246 E(VDW )=67.007 E(ELEC)=82.262 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=5.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3983.308 E(kin)=13830.767 temperature=500.482 | | Etotal =-17814.076 grad(E)=35.181 E(BOND)=4376.643 E(ANGL)=3631.897 | | E(DIHE)=2574.203 E(IMPR)=333.899 E(VDW )=1123.813 E(ELEC)=-29952.377 | | E(HARM)=0.000 E(CDIH)=27.147 E(NCS )=0.000 E(NOE )=70.699 | | 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 1100 steps ----------------------- | E(kin)+E(total)=841.155 E(kin)=78.361 temperature=2.836 | | Etotal =834.981 grad(E)=0.569 E(BOND)=141.747 E(ANGL)=72.658 | | E(DIHE)=97.940 E(IMPR)=26.007 E(VDW )=206.740 E(ELEC)=573.785 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=9.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4715.912 E(kin)=13760.229 temperature=497.930 | | Etotal =-18476.142 grad(E)=34.966 E(BOND)=4303.299 E(ANGL)=3610.204 | | E(DIHE)=2527.227 E(IMPR)=327.712 E(VDW )=734.412 E(ELEC)=-30050.121 | | E(HARM)=0.000 E(CDIH)=26.925 E(NCS )=0.000 E(NOE )=44.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4696.555 E(kin)=13833.282 temperature=500.573 | | Etotal =-18529.837 grad(E)=34.818 E(BOND)=4283.826 E(ANGL)=3563.231 | | E(DIHE)=2526.838 E(IMPR)=330.790 E(VDW )=736.660 E(ELEC)=-30063.202 | | E(HARM)=0.000 E(CDIH)=26.614 E(NCS )=0.000 E(NOE )=65.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.814 E(kin)=49.695 temperature=1.798 | | Etotal =58.989 grad(E)=0.147 E(BOND)=55.321 E(ANGL)=42.970 | | E(DIHE)=13.529 E(IMPR)=17.162 E(VDW )=33.580 E(ELEC)=56.678 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=10.048 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4014.319 E(kin)=13830.876 temperature=500.486 | | Etotal =-17845.196 grad(E)=35.165 E(BOND)=4372.608 E(ANGL)=3628.912 | | E(DIHE)=2572.144 E(IMPR)=333.764 E(VDW )=1106.981 E(ELEC)=-29957.196 | | E(HARM)=0.000 E(CDIH)=27.124 E(NCS )=0.000 E(NOE )=70.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=835.509 E(kin)=77.338 temperature=2.799 | | Etotal =829.661 grad(E)=0.562 E(BOND)=140.392 E(ANGL)=72.980 | | E(DIHE)=96.314 E(IMPR)=25.694 E(VDW )=217.176 E(ELEC)=561.752 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=9.841 | | 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 1085090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4754.191 E(kin)=13836.718 temperature=500.698 | | Etotal =-18590.909 grad(E)=34.637 E(BOND)=4237.991 E(ANGL)=3526.156 | | E(DIHE)=2491.579 E(IMPR)=346.554 E(VDW )=869.632 E(ELEC)=-30163.918 | | E(HARM)=0.000 E(CDIH)=25.185 E(NCS )=0.000 E(NOE )=75.912 | | 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)=-4669.037 E(kin)=13823.279 temperature=500.211 | | Etotal =-18492.316 grad(E)=34.839 E(BOND)=4300.053 E(ANGL)=3567.966 | | E(DIHE)=2511.261 E(IMPR)=351.700 E(VDW )=824.155 E(ELEC)=-30149.133 | | E(HARM)=0.000 E(CDIH)=32.335 E(NCS )=0.000 E(NOE )=69.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.581 E(kin)=65.453 temperature=2.368 | | Etotal =79.928 grad(E)=0.165 E(BOND)=58.467 E(ANGL)=34.312 | | E(DIHE)=9.544 E(IMPR)=9.985 E(VDW )=47.768 E(ELEC)=52.962 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=11.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4041.599 E(kin)=13830.560 temperature=500.475 | | Etotal =-17872.159 grad(E)=35.152 E(BOND)=4369.585 E(ANGL)=3626.373 | | E(DIHE)=2569.607 E(IMPR)=334.511 E(VDW )=1095.196 E(ELEC)=-29965.193 | | E(HARM)=0.000 E(CDIH)=27.341 E(NCS )=0.000 E(NOE )=70.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=828.372 E(kin)=76.894 temperature=2.783 | | Etotal =822.584 grad(E)=0.555 E(BOND)=138.713 E(ANGL)=72.812 | | E(DIHE)=95.088 E(IMPR)=25.488 E(VDW )=220.203 E(ELEC)=551.366 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4804.916 E(kin)=13848.371 temperature=501.119 | | Etotal =-18653.287 grad(E)=35.089 E(BOND)=4353.119 E(ANGL)=3561.254 | | E(DIHE)=2475.957 E(IMPR)=351.107 E(VDW )=891.373 E(ELEC)=-30391.391 | | E(HARM)=0.000 E(CDIH)=31.358 E(NCS )=0.000 E(NOE )=73.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4738.275 E(kin)=13826.083 temperature=500.313 | | Etotal =-18564.358 grad(E)=34.811 E(BOND)=4300.689 E(ANGL)=3562.261 | | E(DIHE)=2502.252 E(IMPR)=346.723 E(VDW )=813.911 E(ELEC)=-30200.364 | | E(HARM)=0.000 E(CDIH)=25.140 E(NCS )=0.000 E(NOE )=85.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.399 E(kin)=57.983 temperature=2.098 | | Etotal =72.943 grad(E)=0.165 E(BOND)=65.026 E(ANGL)=54.354 | | E(DIHE)=11.693 E(IMPR)=6.061 E(VDW )=42.794 E(ELEC)=79.000 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=7.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4069.466 E(kin)=13830.381 temperature=500.468 | | Etotal =-17899.847 grad(E)=35.138 E(BOND)=4366.829 E(ANGL)=3623.808 | | E(DIHE)=2566.913 E(IMPR)=334.999 E(VDW )=1083.945 E(ELEC)=-29974.600 | | E(HARM)=0.000 E(CDIH)=27.253 E(NCS )=0.000 E(NOE )=71.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=823.079 E(kin)=76.233 temperature=2.759 | | Etotal =817.429 grad(E)=0.549 E(BOND)=137.197 E(ANGL)=73.249 | | E(DIHE)=94.126 E(IMPR)=25.117 E(VDW )=222.848 E(ELEC)=542.419 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=10.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4787.574 E(kin)=13691.605 temperature=495.447 | | Etotal =-18479.179 grad(E)=35.325 E(BOND)=4371.929 E(ANGL)=3605.240 | | E(DIHE)=2500.289 E(IMPR)=331.836 E(VDW )=794.217 E(ELEC)=-30188.524 | | E(HARM)=0.000 E(CDIH)=24.018 E(NCS )=0.000 E(NOE )=81.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4874.064 E(kin)=13812.661 temperature=499.827 | | Etotal =-18686.725 grad(E)=34.770 E(BOND)=4292.316 E(ANGL)=3561.270 | | E(DIHE)=2494.521 E(IMPR)=330.171 E(VDW )=829.998 E(ELEC)=-30285.275 | | E(HARM)=0.000 E(CDIH)=27.724 E(NCS )=0.000 E(NOE )=62.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.267 E(kin)=65.118 temperature=2.356 | | Etotal =84.012 grad(E)=0.253 E(BOND)=62.175 E(ANGL)=39.355 | | E(DIHE)=5.170 E(IMPR)=12.334 E(VDW )=36.552 E(ELEC)=121.942 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=11.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4100.412 E(kin)=13829.699 temperature=500.444 | | Etotal =-17930.112 grad(E)=35.124 E(BOND)=4363.963 E(ANGL)=3621.403 | | E(DIHE)=2564.128 E(IMPR)=334.814 E(VDW )=1074.178 E(ELEC)=-29986.549 | | E(HARM)=0.000 E(CDIH)=27.271 E(NCS )=0.000 E(NOE )=70.681 | | 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 1300 steps ----------------------- | E(kin)+E(total)=821.850 E(kin)=75.912 temperature=2.747 | | Etotal =815.880 grad(E)=0.545 E(BOND)=135.842 E(ANGL)=73.235 | | E(DIHE)=93.348 E(IMPR)=24.765 E(VDW )=224.026 E(ELEC)=535.764 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=10.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4624.427 E(kin)=13770.698 temperature=498.309 | | Etotal =-18395.125 grad(E)=35.147 E(BOND)=4363.365 E(ANGL)=3621.737 | | E(DIHE)=2504.102 E(IMPR)=329.756 E(VDW )=675.995 E(ELEC)=-29972.902 | | E(HARM)=0.000 E(CDIH)=26.111 E(NCS )=0.000 E(NOE )=56.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4742.410 E(kin)=13797.040 temperature=499.262 | | Etotal =-18539.450 grad(E)=34.865 E(BOND)=4300.178 E(ANGL)=3563.303 | | E(DIHE)=2498.399 E(IMPR)=318.072 E(VDW )=693.045 E(ELEC)=-30006.200 | | E(HARM)=0.000 E(CDIH)=26.800 E(NCS )=0.000 E(NOE )=66.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.462 E(kin)=52.804 temperature=1.911 | | Etotal =84.335 grad(E)=0.207 E(BOND)=66.002 E(ANGL)=64.709 | | E(DIHE)=7.705 E(IMPR)=11.168 E(VDW )=44.409 E(ELEC)=102.837 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=11.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4124.190 E(kin)=13828.490 temperature=500.400 | | Etotal =-17952.680 grad(E)=35.114 E(BOND)=4361.600 E(ANGL)=3619.251 | | E(DIHE)=2561.694 E(IMPR)=334.194 E(VDW )=1060.062 E(ELEC)=-29987.277 | | E(HARM)=0.000 E(CDIH)=27.253 E(NCS )=0.000 E(NOE )=70.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=815.617 E(kin)=75.435 temperature=2.730 | | Etotal =809.019 grad(E)=0.539 E(BOND)=134.447 E(ANGL)=73.757 | | E(DIHE)=92.452 E(IMPR)=24.601 E(VDW )=231.479 E(ELEC)=526.135 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=10.471 | | 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 1090052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4839.918 E(kin)=13743.949 temperature=497.341 | | Etotal =-18583.867 grad(E)=34.901 E(BOND)=4379.648 E(ANGL)=3677.265 | | E(DIHE)=2447.725 E(IMPR)=359.123 E(VDW )=949.881 E(ELEC)=-30498.482 | | E(HARM)=0.000 E(CDIH)=23.490 E(NCS )=0.000 E(NOE )=77.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4733.917 E(kin)=13843.606 temperature=500.947 | | Etotal =-18577.523 grad(E)=34.878 E(BOND)=4309.755 E(ANGL)=3575.260 | | E(DIHE)=2482.327 E(IMPR)=343.062 E(VDW )=817.517 E(ELEC)=-30207.596 | | E(HARM)=0.000 E(CDIH)=31.179 E(NCS )=0.000 E(NOE )=70.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.755 E(kin)=55.224 temperature=1.998 | | Etotal =96.744 grad(E)=0.193 E(BOND)=71.229 E(ANGL)=58.796 | | E(DIHE)=18.323 E(IMPR)=8.389 E(VDW )=103.878 E(ELEC)=161.406 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4145.966 E(kin)=13829.030 temperature=500.420 | | Etotal =-17974.995 grad(E)=35.106 E(BOND)=4359.749 E(ANGL)=3617.680 | | E(DIHE)=2558.860 E(IMPR)=334.510 E(VDW )=1051.399 E(ELEC)=-29995.145 | | E(HARM)=0.000 E(CDIH)=27.394 E(NCS )=0.000 E(NOE )=70.558 | | 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 1400 steps ----------------------- | E(kin)+E(total)=809.035 E(kin)=74.860 temperature=2.709 | | Etotal =803.067 grad(E)=0.532 E(BOND)=133.057 E(ANGL)=73.729 | | E(DIHE)=92.038 E(IMPR)=24.266 E(VDW )=232.552 E(ELEC)=519.166 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=10.328 | | 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 1091035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4752.057 E(kin)=13780.662 temperature=498.669 | | Etotal =-18532.719 grad(E)=34.754 E(BOND)=4348.516 E(ANGL)=3653.094 | | E(DIHE)=2473.934 E(IMPR)=342.006 E(VDW )=931.622 E(ELEC)=-30372.374 | | E(HARM)=0.000 E(CDIH)=25.762 E(NCS )=0.000 E(NOE )=64.721 | | 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)=-4817.705 E(kin)=13806.274 temperature=499.596 | | Etotal =-18623.980 grad(E)=34.813 E(BOND)=4295.114 E(ANGL)=3550.602 | | E(DIHE)=2459.997 E(IMPR)=341.283 E(VDW )=907.446 E(ELEC)=-30272.121 | | E(HARM)=0.000 E(CDIH)=25.550 E(NCS )=0.000 E(NOE )=68.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.976 E(kin)=70.947 temperature=2.567 | | Etotal =86.702 grad(E)=0.206 E(BOND)=61.652 E(ANGL)=63.039 | | E(DIHE)=6.600 E(IMPR)=16.053 E(VDW )=32.193 E(ELEC)=75.988 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4169.129 E(kin)=13828.245 temperature=500.391 | | Etotal =-17997.374 grad(E)=35.096 E(BOND)=4357.520 E(ANGL)=3615.367 | | E(DIHE)=2555.450 E(IMPR)=334.744 E(VDW )=1046.435 E(ELEC)=-30004.696 | | E(HARM)=0.000 E(CDIH)=27.330 E(NCS )=0.000 E(NOE )=70.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=804.413 E(kin)=74.844 temperature=2.708 | | Etotal =798.098 grad(E)=0.527 E(BOND)=131.772 E(ANGL)=74.400 | | E(DIHE)=92.227 E(IMPR)=24.061 E(VDW )=230.090 E(ELEC)=512.828 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=10.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4723.905 E(kin)=13881.703 temperature=502.326 | | Etotal =-18605.608 grad(E)=34.903 E(BOND)=4400.550 E(ANGL)=3482.241 | | E(DIHE)=2492.691 E(IMPR)=313.791 E(VDW )=650.359 E(ELEC)=-30036.201 | | E(HARM)=0.000 E(CDIH)=30.472 E(NCS )=0.000 E(NOE )=60.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4760.388 E(kin)=13818.256 temperature=500.030 | | Etotal =-18578.644 grad(E)=34.888 E(BOND)=4303.063 E(ANGL)=3588.614 | | E(DIHE)=2498.555 E(IMPR)=325.400 E(VDW )=819.258 E(ELEC)=-30200.750 | | E(HARM)=0.000 E(CDIH)=23.962 E(NCS )=0.000 E(NOE )=63.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.904 E(kin)=71.471 temperature=2.586 | | Etotal =78.465 grad(E)=0.170 E(BOND)=65.767 E(ANGL)=60.250 | | E(DIHE)=8.342 E(IMPR)=6.559 E(VDW )=65.911 E(ELEC)=99.606 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4188.838 E(kin)=13827.912 temperature=500.379 | | Etotal =-18016.750 grad(E)=35.089 E(BOND)=4355.705 E(ANGL)=3614.475 | | E(DIHE)=2553.554 E(IMPR)=334.433 E(VDW )=1038.863 E(ELEC)=-30011.231 | | E(HARM)=0.000 E(CDIH)=27.218 E(NCS )=0.000 E(NOE )=70.235 | | 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 1500 steps ----------------------- | E(kin)+E(total)=798.026 E(kin)=74.756 temperature=2.705 | | Etotal =791.720 grad(E)=0.520 E(BOND)=130.479 E(ANGL)=74.128 | | E(DIHE)=91.263 E(IMPR)=23.746 E(VDW )=230.183 E(ELEC)=505.762 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=10.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4679.190 E(kin)=13761.225 temperature=497.966 | | Etotal =-18440.415 grad(E)=34.935 E(BOND)=4322.410 E(ANGL)=3559.055 | | E(DIHE)=2488.589 E(IMPR)=338.684 E(VDW )=878.829 E(ELEC)=-30139.605 | | E(HARM)=0.000 E(CDIH)=25.271 E(NCS )=0.000 E(NOE )=86.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4714.964 E(kin)=13807.451 temperature=499.639 | | Etotal =-18522.415 grad(E)=34.942 E(BOND)=4299.432 E(ANGL)=3558.758 | | E(DIHE)=2488.862 E(IMPR)=322.603 E(VDW )=744.232 E(ELEC)=-30031.402 | | E(HARM)=0.000 E(CDIH)=26.318 E(NCS )=0.000 E(NOE )=68.783 | | 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)=27.476 E(kin)=45.780 temperature=1.657 | | Etotal =52.511 grad(E)=0.154 E(BOND)=62.546 E(ANGL)=37.933 | | E(DIHE)=9.579 E(IMPR)=5.387 E(VDW )=80.335 E(ELEC)=83.220 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=8.008 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-4205.810 E(kin)=13827.252 temperature=500.355 | | Etotal =-18033.062 grad(E)=35.084 E(BOND)=4353.890 E(ANGL)=3612.678 | | E(DIHE)=2551.467 E(IMPR)=334.051 E(VDW )=1029.359 E(ELEC)=-30011.882 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=70.188 | | 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 1550 steps ----------------------- | E(kin)+E(total)=790.549 E(kin)=74.086 temperature=2.681 | | Etotal =784.010 grad(E)=0.513 E(BOND)=129.231 E(ANGL)=73.898 | | E(DIHE)=90.520 E(IMPR)=23.473 E(VDW )=232.794 E(ELEC)=497.775 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=10.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4790.293 E(kin)=13806.856 temperature=499.617 | | Etotal =-18597.149 grad(E)=34.814 E(BOND)=4285.095 E(ANGL)=3508.866 | | E(DIHE)=2506.702 E(IMPR)=346.818 E(VDW )=736.239 E(ELEC)=-30080.501 | | E(HARM)=0.000 E(CDIH)=26.166 E(NCS )=0.000 E(NOE )=73.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4711.387 E(kin)=13832.008 temperature=500.527 | | Etotal =-18543.395 grad(E)=35.008 E(BOND)=4314.360 E(ANGL)=3559.630 | | E(DIHE)=2496.652 E(IMPR)=343.781 E(VDW )=851.837 E(ELEC)=-30206.098 | | E(HARM)=0.000 E(CDIH)=26.404 E(NCS )=0.000 E(NOE )=70.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.506 E(kin)=67.346 temperature=2.437 | | Etotal =96.523 grad(E)=0.210 E(BOND)=63.310 E(ANGL)=52.001 | | E(DIHE)=8.978 E(IMPR)=5.340 E(VDW )=83.908 E(ELEC)=61.402 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=7.883 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4221.609 E(kin)=13827.401 temperature=500.361 | | Etotal =-18049.010 grad(E)=35.082 E(BOND)=4352.654 E(ANGL)=3611.020 | | E(DIHE)=2549.754 E(IMPR)=334.355 E(VDW )=1023.811 E(ELEC)=-30017.951 | | E(HARM)=0.000 E(CDIH)=27.164 E(NCS )=0.000 E(NOE )=70.183 | | 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 1600 steps ----------------------- | E(kin)+E(total)=783.161 E(kin)=73.890 temperature=2.674 | | Etotal =776.942 grad(E)=0.507 E(BOND)=127.872 E(ANGL)=73.892 | | E(DIHE)=89.617 E(IMPR)=23.185 E(VDW )=231.676 E(ELEC)=491.219 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=10.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4526.281 E(kin)=13782.085 temperature=498.721 | | Etotal =-18308.365 grad(E)=34.994 E(BOND)=4333.249 E(ANGL)=3544.870 | | E(DIHE)=2496.521 E(IMPR)=331.755 E(VDW )=755.843 E(ELEC)=-29864.885 | | E(HARM)=0.000 E(CDIH)=21.465 E(NCS )=0.000 E(NOE )=72.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4732.678 E(kin)=13784.567 temperature=498.811 | | Etotal =-18517.246 grad(E)=34.993 E(BOND)=4300.515 E(ANGL)=3554.428 | | E(DIHE)=2496.277 E(IMPR)=341.031 E(VDW )=726.425 E(ELEC)=-30028.412 | | E(HARM)=0.000 E(CDIH)=25.512 E(NCS )=0.000 E(NOE )=66.978 | | 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)=69.976 E(kin)=59.591 temperature=2.156 | | Etotal =114.805 grad(E)=0.174 E(BOND)=72.612 E(ANGL)=50.678 | | E(DIHE)=8.641 E(IMPR)=9.172 E(VDW )=66.273 E(ELEC)=76.585 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=3.640 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-4237.096 E(kin)=13826.103 temperature=500.314 | | Etotal =-18063.199 grad(E)=35.079 E(BOND)=4351.074 E(ANGL)=3609.305 | | E(DIHE)=2548.134 E(IMPR)=334.557 E(VDW )=1014.799 E(ELEC)=-30018.268 | | E(HARM)=0.000 E(CDIH)=27.114 E(NCS )=0.000 E(NOE )=70.086 | | 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 1650 steps ----------------------- | E(kin)+E(total)=776.259 E(kin)=73.863 temperature=2.673 | | Etotal =769.538 grad(E)=0.500 E(BOND)=126.868 E(ANGL)=73.936 | | E(DIHE)=88.737 E(IMPR)=22.915 E(VDW )=234.049 E(ELEC)=483.906 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=10.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4638.976 E(kin)=13854.822 temperature=501.353 | | Etotal =-18493.798 grad(E)=35.055 E(BOND)=4260.223 E(ANGL)=3587.389 | | E(DIHE)=2477.576 E(IMPR)=337.456 E(VDW )=790.353 E(ELEC)=-30045.422 | | E(HARM)=0.000 E(CDIH)=28.695 E(NCS )=0.000 E(NOE )=69.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4632.163 E(kin)=13833.583 temperature=500.584 | | Etotal =-18465.747 grad(E)=35.059 E(BOND)=4314.894 E(ANGL)=3572.900 | | E(DIHE)=2489.197 E(IMPR)=328.879 E(VDW )=722.327 E(ELEC)=-29993.236 | | E(HARM)=0.000 E(CDIH)=23.793 E(NCS )=0.000 E(NOE )=75.500 | | 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)=51.044 E(kin)=54.307 temperature=1.965 | | Etotal =55.703 grad(E)=0.133 E(BOND)=72.546 E(ANGL)=43.536 | | E(DIHE)=9.074 E(IMPR)=10.005 E(VDW )=40.167 E(ELEC)=83.308 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=4.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4248.716 E(kin)=13826.323 temperature=500.322 | | Etotal =-18075.038 grad(E)=35.078 E(BOND)=4350.010 E(ANGL)=3608.234 | | E(DIHE)=2546.400 E(IMPR)=334.390 E(VDW )=1006.197 E(ELEC)=-30017.532 | | E(HARM)=0.000 E(CDIH)=27.016 E(NCS )=0.000 E(NOE )=70.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=767.716 E(kin)=73.373 temperature=2.655 | | Etotal =761.241 grad(E)=0.493 E(BOND)=125.755 E(ANGL)=73.480 | | E(DIHE)=88.001 E(IMPR)=22.661 E(VDW )=235.918 E(ELEC)=476.970 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=9.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4538.449 E(kin)=13809.482 temperature=499.712 | | Etotal =-18347.931 grad(E)=34.979 E(BOND)=4270.329 E(ANGL)=3584.794 | | E(DIHE)=2483.551 E(IMPR)=324.594 E(VDW )=778.507 E(ELEC)=-29877.014 | | E(HARM)=0.000 E(CDIH)=20.881 E(NCS )=0.000 E(NOE )=66.427 | | 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)=-4546.665 E(kin)=13804.111 temperature=499.518 | | Etotal =-18350.776 grad(E)=35.108 E(BOND)=4316.755 E(ANGL)=3596.612 | | E(DIHE)=2489.820 E(IMPR)=342.853 E(VDW )=714.820 E(ELEC)=-29906.918 | | E(HARM)=0.000 E(CDIH)=24.219 E(NCS )=0.000 E(NOE )=71.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.282 E(kin)=61.087 temperature=2.211 | | Etotal =72.377 grad(E)=0.189 E(BOND)=72.881 E(ANGL)=45.552 | | E(DIHE)=7.503 E(IMPR)=14.020 E(VDW )=41.729 E(ELEC)=68.585 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4257.228 E(kin)=13825.688 temperature=500.299 | | Etotal =-18082.916 grad(E)=35.079 E(BOND)=4349.060 E(ANGL)=3607.902 | | E(DIHE)=2544.784 E(IMPR)=334.632 E(VDW )=997.872 E(ELEC)=-30014.372 | | E(HARM)=0.000 E(CDIH)=26.937 E(NCS )=0.000 E(NOE )=70.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=758.355 E(kin)=73.145 temperature=2.647 | | Etotal =751.792 grad(E)=0.487 E(BOND)=124.679 E(ANGL)=72.857 | | E(DIHE)=87.255 E(IMPR)=22.505 E(VDW )=237.641 E(ELEC)=470.610 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4660.499 E(kin)=13863.444 temperature=501.665 | | Etotal =-18523.943 grad(E)=34.676 E(BOND)=4209.663 E(ANGL)=3610.600 | | E(DIHE)=2452.357 E(IMPR)=319.538 E(VDW )=851.258 E(ELEC)=-30058.244 | | E(HARM)=0.000 E(CDIH)=27.339 E(NCS )=0.000 E(NOE )=63.545 | | 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)=-4555.926 E(kin)=13832.274 temperature=500.537 | | Etotal =-18388.199 grad(E)=35.044 E(BOND)=4316.703 E(ANGL)=3603.267 | | E(DIHE)=2482.746 E(IMPR)=330.812 E(VDW )=799.702 E(ELEC)=-30016.379 | | E(HARM)=0.000 E(CDIH)=27.179 E(NCS )=0.000 E(NOE )=67.770 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.957 E(kin)=60.214 temperature=2.179 | | Etotal =100.308 grad(E)=0.199 E(BOND)=60.906 E(ANGL)=32.359 | | E(DIHE)=14.335 E(IMPR)=5.855 E(VDW )=28.139 E(ELEC)=88.438 | | E(HARM)=0.000 E(CDIH)=4.650 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4265.526 E(kin)=13825.871 temperature=500.305 | | Etotal =-18091.397 grad(E)=35.078 E(BOND)=4348.161 E(ANGL)=3607.773 | | E(DIHE)=2543.060 E(IMPR)=334.526 E(VDW )=992.367 E(ELEC)=-30014.427 | | E(HARM)=0.000 E(CDIH)=26.943 E(NCS )=0.000 E(NOE )=70.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=749.467 E(kin)=72.824 temperature=2.635 | | Etotal =743.161 grad(E)=0.482 E(BOND)=123.468 E(ANGL)=72.044 | | E(DIHE)=86.669 E(IMPR)=22.220 E(VDW )=236.616 E(ELEC)=464.262 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=9.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4804.587 E(kin)=13839.623 temperature=500.803 | | Etotal =-18644.210 grad(E)=34.934 E(BOND)=4255.721 E(ANGL)=3504.730 | | E(DIHE)=2514.245 E(IMPR)=329.183 E(VDW )=829.943 E(ELEC)=-30189.439 | | E(HARM)=0.000 E(CDIH)=29.515 E(NCS )=0.000 E(NOE )=81.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4713.295 E(kin)=13836.844 temperature=500.702 | | Etotal =-18550.139 grad(E)=34.916 E(BOND)=4304.411 E(ANGL)=3547.036 | | E(DIHE)=2489.521 E(IMPR)=325.130 E(VDW )=751.807 E(ELEC)=-30071.201 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=75.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.058 E(kin)=71.084 temperature=2.572 | | Etotal =118.384 grad(E)=0.149 E(BOND)=58.370 E(ANGL)=38.762 | | E(DIHE)=14.935 E(IMPR)=6.023 E(VDW )=68.049 E(ELEC)=109.108 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=14.627 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-4277.627 E(kin)=13826.168 temperature=500.316 | | Etotal =-18103.795 grad(E)=35.074 E(BOND)=4346.979 E(ANGL)=3606.132 | | E(DIHE)=2541.613 E(IMPR)=334.272 E(VDW )=985.866 E(ELEC)=-30015.962 | | E(HARM)=0.000 E(CDIH)=26.950 E(NCS )=0.000 E(NOE )=70.355 | | 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 1850 steps ----------------------- | E(kin)+E(total)=743.002 E(kin)=72.800 temperature=2.634 | | Etotal =737.071 grad(E)=0.476 E(BOND)=122.372 E(ANGL)=72.025 | | E(DIHE)=85.965 E(IMPR)=21.993 E(VDW )=236.898 E(ELEC)=458.389 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=9.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4880.528 E(kin)=13802.398 temperature=499.456 | | Etotal =-18682.926 grad(E)=34.887 E(BOND)=4301.652 E(ANGL)=3496.952 | | E(DIHE)=2486.938 E(IMPR)=343.144 E(VDW )=796.791 E(ELEC)=-30200.785 | | E(HARM)=0.000 E(CDIH)=25.992 E(NCS )=0.000 E(NOE )=66.390 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4814.794 E(kin)=13826.184 temperature=500.317 | | Etotal =-18640.978 grad(E)=34.859 E(BOND)=4305.843 E(ANGL)=3508.515 | | E(DIHE)=2486.736 E(IMPR)=326.129 E(VDW )=814.753 E(ELEC)=-30179.922 | | E(HARM)=0.000 E(CDIH)=28.008 E(NCS )=0.000 E(NOE )=68.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.644 E(kin)=54.787 temperature=1.983 | | Etotal =70.030 grad(E)=0.220 E(BOND)=62.033 E(ANGL)=38.791 | | E(DIHE)=11.792 E(IMPR)=7.161 E(VDW )=26.630 E(ELEC)=63.319 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4291.763 E(kin)=13826.168 temperature=500.316 | | Etotal =-18117.931 grad(E)=35.068 E(BOND)=4345.896 E(ANGL)=3603.563 | | E(DIHE)=2540.169 E(IMPR)=334.058 E(VDW )=981.363 E(ELEC)=-30020.276 | | E(HARM)=0.000 E(CDIH)=26.978 E(NCS )=0.000 E(NOE )=70.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=738.214 E(kin)=72.383 temperature=2.619 | | Etotal =732.462 grad(E)=0.473 E(BOND)=121.348 E(ANGL)=73.040 | | E(DIHE)=85.301 E(IMPR)=21.772 E(VDW )=235.399 E(ELEC)=453.195 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=9.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4710.185 E(kin)=13641.888 temperature=493.648 | | Etotal =-18352.073 grad(E)=35.158 E(BOND)=4304.162 E(ANGL)=3630.921 | | E(DIHE)=2469.039 E(IMPR)=338.056 E(VDW )=877.086 E(ELEC)=-30065.357 | | E(HARM)=0.000 E(CDIH)=20.227 E(NCS )=0.000 E(NOE )=73.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4854.546 E(kin)=13792.951 temperature=499.114 | | Etotal =-18647.497 grad(E)=34.833 E(BOND)=4301.263 E(ANGL)=3528.839 | | E(DIHE)=2493.349 E(IMPR)=327.198 E(VDW )=867.063 E(ELEC)=-30258.298 | | E(HARM)=0.000 E(CDIH)=25.220 E(NCS )=0.000 E(NOE )=67.868 | | 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)=48.597 E(kin)=62.638 temperature=2.267 | | Etotal =95.122 grad(E)=0.167 E(BOND)=49.813 E(ANGL)=57.529 | | E(DIHE)=12.226 E(IMPR)=7.235 E(VDW )=45.072 E(ELEC)=80.041 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4306.194 E(kin)=13825.316 temperature=500.285 | | Etotal =-18131.510 grad(E)=35.062 E(BOND)=4344.752 E(ANGL)=3601.647 | | E(DIHE)=2538.969 E(IMPR)=333.882 E(VDW )=978.432 E(ELEC)=-30026.380 | | E(HARM)=0.000 E(CDIH)=26.933 E(NCS )=0.000 E(NOE )=70.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=734.139 E(kin)=72.340 temperature=2.618 | | Etotal =727.999 grad(E)=0.469 E(BOND)=120.255 E(ANGL)=73.637 | | E(DIHE)=84.548 E(IMPR)=21.549 E(VDW )=233.175 E(ELEC)=449.109 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=9.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4816.800 E(kin)=13780.907 temperature=498.678 | | Etotal =-18597.707 grad(E)=34.965 E(BOND)=4267.354 E(ANGL)=3582.858 | | E(DIHE)=2499.533 E(IMPR)=324.794 E(VDW )=811.774 E(ELEC)=-30173.085 | | E(HARM)=0.000 E(CDIH)=25.301 E(NCS )=0.000 E(NOE )=63.763 | | 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)=-4750.738 E(kin)=13833.549 temperature=500.583 | | Etotal =-18584.286 grad(E)=34.966 E(BOND)=4318.538 E(ANGL)=3564.463 | | E(DIHE)=2483.604 E(IMPR)=336.335 E(VDW )=764.465 E(ELEC)=-30146.756 | | E(HARM)=0.000 E(CDIH)=28.226 E(NCS )=0.000 E(NOE )=66.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.286 E(kin)=66.097 temperature=2.392 | | Etotal =107.818 grad(E)=0.195 E(BOND)=54.958 E(ANGL)=34.881 | | E(DIHE)=13.151 E(IMPR)=10.895 E(VDW )=46.267 E(ELEC)=66.106 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.467 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-4317.307 E(kin)=13825.522 temperature=500.293 | | Etotal =-18142.829 grad(E)=35.060 E(BOND)=4344.096 E(ANGL)=3600.717 | | E(DIHE)=2537.585 E(IMPR)=333.943 E(VDW )=973.083 E(ELEC)=-30029.389 | | E(HARM)=0.000 E(CDIH)=26.965 E(NCS )=0.000 E(NOE )=70.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=728.362 E(kin)=72.202 temperature=2.613 | | Etotal =722.510 grad(E)=0.464 E(BOND)=119.130 E(ANGL)=73.151 | | E(DIHE)=83.956 E(IMPR)=21.351 E(VDW )=232.768 E(ELEC)=443.981 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=9.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.02369 -0.01240 -0.00733 ang. mom. [amu A/ps] :-220270.83803 508862.87302-157005.02207 kin. ener. [Kcal/mol] : 0.42582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1092379 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)=-2721.065 E(kin)=14053.854 temperature=508.555 | | Etotal =-16774.918 grad(E)=34.526 E(BOND)=4194.632 E(ANGL)=3682.095 | | E(DIHE)=4165.889 E(IMPR)=454.712 E(VDW )=811.774 E(ELEC)=-30173.085 | | E(HARM)=0.000 E(CDIH)=25.301 E(NCS )=0.000 E(NOE )=63.763 | | 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 1092224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2989.364 E(kin)=13739.139 temperature=497.167 | | Etotal =-16728.504 grad(E)=35.451 E(BOND)=4415.447 E(ANGL)=3662.698 | | E(DIHE)=3940.188 E(IMPR)=389.087 E(VDW )=774.342 E(ELEC)=-30004.841 | | E(HARM)=0.000 E(CDIH)=24.610 E(NCS )=0.000 E(NOE )=69.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.416 E(kin)=13848.529 temperature=501.125 | | Etotal =-16778.945 grad(E)=35.193 E(BOND)=4344.053 E(ANGL)=3673.536 | | E(DIHE)=3997.353 E(IMPR)=399.420 E(VDW )=785.990 E(ELEC)=-30072.188 | | E(HARM)=0.000 E(CDIH)=27.281 E(NCS )=0.000 E(NOE )=65.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.034 E(kin)=88.309 temperature=3.196 | | Etotal =102.099 grad(E)=0.369 E(BOND)=71.398 E(ANGL)=68.842 | | E(DIHE)=51.226 E(IMPR)=16.138 E(VDW )=12.677 E(ELEC)=61.614 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=11.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3204.019 E(kin)=13762.780 temperature=498.022 | | Etotal =-16966.799 grad(E)=35.069 E(BOND)=4296.387 E(ANGL)=3660.292 | | E(DIHE)=3950.017 E(IMPR)=400.318 E(VDW )=714.516 E(ELEC)=-30098.007 | | E(HARM)=0.000 E(CDIH)=28.551 E(NCS )=0.000 E(NOE )=81.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.205 E(kin)=13843.566 temperature=500.946 | | Etotal =-16958.771 grad(E)=35.017 E(BOND)=4306.899 E(ANGL)=3658.832 | | E(DIHE)=3942.051 E(IMPR)=404.516 E(VDW )=810.591 E(ELEC)=-30179.508 | | E(HARM)=0.000 E(CDIH)=24.034 E(NCS )=0.000 E(NOE )=73.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.408 E(kin)=79.754 temperature=2.886 | | Etotal =102.830 grad(E)=0.337 E(BOND)=61.165 E(ANGL)=56.235 | | E(DIHE)=12.751 E(IMPR)=10.018 E(VDW )=75.778 E(ELEC)=93.627 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=7.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3022.810 E(kin)=13846.047 temperature=501.035 | | Etotal =-16868.858 grad(E)=35.105 E(BOND)=4325.476 E(ANGL)=3666.184 | | E(DIHE)=3969.702 E(IMPR)=401.968 E(VDW )=798.291 E(ELEC)=-30125.848 | | E(HARM)=0.000 E(CDIH)=25.658 E(NCS )=0.000 E(NOE )=69.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.775 E(kin)=84.177 temperature=3.046 | | Etotal =136.321 grad(E)=0.364 E(BOND)=69.026 E(ANGL)=63.284 | | E(DIHE)=46.453 E(IMPR)=13.671 E(VDW )=55.703 E(ELEC)=95.711 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=10.751 | | 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 1090948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3134.051 E(kin)=13794.953 temperature=499.186 | | Etotal =-16929.004 grad(E)=35.015 E(BOND)=4310.272 E(ANGL)=3628.136 | | E(DIHE)=3976.863 E(IMPR)=385.758 E(VDW )=709.629 E(ELEC)=-30024.663 | | E(HARM)=0.000 E(CDIH)=26.929 E(NCS )=0.000 E(NOE )=58.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3120.604 E(kin)=13810.597 temperature=499.753 | | Etotal =-16931.201 grad(E)=34.944 E(BOND)=4287.711 E(ANGL)=3612.345 | | E(DIHE)=3943.140 E(IMPR)=390.053 E(VDW )=761.550 E(ELEC)=-30025.664 | | E(HARM)=0.000 E(CDIH)=30.970 E(NCS )=0.000 E(NOE )=68.695 | | 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)=37.921 E(kin)=60.569 temperature=2.192 | | Etotal =67.287 grad(E)=0.269 E(BOND)=53.393 E(ANGL)=40.736 | | E(DIHE)=19.427 E(IMPR)=9.133 E(VDW )=51.369 E(ELEC)=50.342 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=9.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3055.408 E(kin)=13834.230 temperature=500.608 | | Etotal =-16889.639 grad(E)=35.051 E(BOND)=4312.887 E(ANGL)=3648.238 | | E(DIHE)=3960.848 E(IMPR)=397.996 E(VDW )=786.044 E(ELEC)=-30092.453 | | E(HARM)=0.000 E(CDIH)=27.428 E(NCS )=0.000 E(NOE )=69.374 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.217 E(kin)=78.905 temperature=2.855 | | Etotal =121.498 grad(E)=0.344 E(BOND)=66.660 E(ANGL)=62.187 | | E(DIHE)=41.487 E(IMPR)=13.563 E(VDW )=56.993 E(ELEC)=95.824 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=10.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2936.238 E(kin)=13772.891 temperature=498.388 | | Etotal =-16709.128 grad(E)=35.258 E(BOND)=4344.962 E(ANGL)=3642.891 | | E(DIHE)=3925.184 E(IMPR)=391.111 E(VDW )=837.894 E(ELEC)=-29942.023 | | E(HARM)=0.000 E(CDIH)=24.568 E(NCS )=0.000 E(NOE )=66.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3043.791 E(kin)=13791.998 temperature=499.079 | | Etotal =-16835.789 grad(E)=35.022 E(BOND)=4300.582 E(ANGL)=3645.304 | | E(DIHE)=3946.974 E(IMPR)=392.344 E(VDW )=744.719 E(ELEC)=-29960.856 | | E(HARM)=0.000 E(CDIH)=25.981 E(NCS )=0.000 E(NOE )=69.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.077 E(kin)=70.301 temperature=2.544 | | Etotal =83.317 grad(E)=0.166 E(BOND)=56.000 E(ANGL)=39.873 | | E(DIHE)=13.482 E(IMPR)=6.727 E(VDW )=48.321 E(ELEC)=49.602 | | E(HARM)=0.000 E(CDIH)=4.330 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3052.504 E(kin)=13823.672 temperature=500.226 | | Etotal =-16876.176 grad(E)=35.044 E(BOND)=4309.811 E(ANGL)=3647.504 | | E(DIHE)=3957.379 E(IMPR)=396.583 E(VDW )=775.712 E(ELEC)=-30059.554 | | E(HARM)=0.000 E(CDIH)=27.066 E(NCS )=0.000 E(NOE )=69.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.320 E(kin)=78.991 temperature=2.858 | | Etotal =115.544 grad(E)=0.309 E(BOND)=64.382 E(ANGL)=57.441 | | E(DIHE)=37.046 E(IMPR)=12.460 E(VDW )=57.793 E(ELEC)=103.677 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=10.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.01065 -0.02302 0.05148 ang. mom. [amu A/ps] : 302590.18197-363090.85619-219678.34553 kin. ener. [Kcal/mol] : 1.82437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-3340.710 E(kin)=13193.093 temperature=477.407 | | Etotal =-16533.803 grad(E)=34.815 E(BOND)=4271.468 E(ANGL)=3735.266 | | E(DIHE)=3925.184 E(IMPR)=547.555 E(VDW )=837.894 E(ELEC)=-29942.023 | | E(HARM)=0.000 E(CDIH)=24.568 E(NCS )=0.000 E(NOE )=66.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4157.416 E(kin)=13175.070 temperature=476.755 | | Etotal =-17332.486 grad(E)=34.039 E(BOND)=4094.390 E(ANGL)=3482.099 | | E(DIHE)=3972.123 E(IMPR)=455.920 E(VDW )=813.931 E(ELEC)=-30252.195 | | E(HARM)=0.000 E(CDIH)=26.064 E(NCS )=0.000 E(NOE )=75.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3920.458 E(kin)=13225.517 temperature=478.581 | | Etotal =-17145.976 grad(E)=34.395 E(BOND)=4147.834 E(ANGL)=3551.122 | | E(DIHE)=3932.772 E(IMPR)=473.214 E(VDW )=799.388 E(ELEC)=-30141.454 | | E(HARM)=0.000 E(CDIH)=25.055 E(NCS )=0.000 E(NOE )=66.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=266.257 E(kin)=98.556 temperature=3.566 | | Etotal =205.619 grad(E)=0.224 E(BOND)=54.011 E(ANGL)=64.144 | | E(DIHE)=15.735 E(IMPR)=28.342 E(VDW )=43.872 E(ELEC)=95.319 | | E(HARM)=0.000 E(CDIH)=5.304 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 1090741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4505.358 E(kin)=13070.524 temperature=472.972 | | Etotal =-17575.882 grad(E)=34.398 E(BOND)=4137.342 E(ANGL)=3461.566 | | E(DIHE)=3962.399 E(IMPR)=462.636 E(VDW )=865.546 E(ELEC)=-30558.643 | | E(HARM)=0.000 E(CDIH)=29.560 E(NCS )=0.000 E(NOE )=63.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4340.823 E(kin)=13169.956 temperature=476.570 | | Etotal =-17510.779 grad(E)=34.130 E(BOND)=4108.604 E(ANGL)=3477.354 | | E(DIHE)=3962.572 E(IMPR)=461.244 E(VDW )=806.522 E(ELEC)=-30419.471 | | E(HARM)=0.000 E(CDIH)=27.149 E(NCS )=0.000 E(NOE )=65.246 | | 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)=108.286 E(kin)=62.154 temperature=2.249 | | Etotal =118.673 grad(E)=0.216 E(BOND)=52.275 E(ANGL)=39.507 | | E(DIHE)=9.729 E(IMPR)=8.533 E(VDW )=28.255 E(ELEC)=79.595 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=7.111 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4130.640 E(kin)=13197.737 temperature=477.575 | | Etotal =-17328.377 grad(E)=34.263 E(BOND)=4128.219 E(ANGL)=3514.238 | | E(DIHE)=3947.672 E(IMPR)=467.229 E(VDW )=802.955 E(ELEC)=-30280.462 | | E(HARM)=0.000 E(CDIH)=26.102 E(NCS )=0.000 E(NOE )=65.669 | | 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 100 steps ----------------------- | E(kin)+E(total)=292.380 E(kin)=86.948 temperature=3.146 | | Etotal =247.894 grad(E)=0.257 E(BOND)=56.654 E(ANGL)=64.792 | | E(DIHE)=19.827 E(IMPR)=21.769 E(VDW )=37.071 E(ELEC)=164.420 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=6.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4521.190 E(kin)=13094.549 temperature=473.842 | | Etotal =-17615.740 grad(E)=34.137 E(BOND)=4099.194 E(ANGL)=3548.794 | | E(DIHE)=3914.973 E(IMPR)=438.228 E(VDW )=897.276 E(ELEC)=-30626.661 | | E(HARM)=0.000 E(CDIH)=23.823 E(NCS )=0.000 E(NOE )=88.633 | | 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)=-4597.102 E(kin)=13128.448 temperature=475.068 | | Etotal =-17725.551 grad(E)=33.975 E(BOND)=4073.230 E(ANGL)=3473.458 | | E(DIHE)=3943.266 E(IMPR)=460.131 E(VDW )=889.565 E(ELEC)=-30669.077 | | E(HARM)=0.000 E(CDIH)=27.063 E(NCS )=0.000 E(NOE )=76.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.642 E(kin)=69.384 temperature=2.511 | | Etotal =77.763 grad(E)=0.244 E(BOND)=51.691 E(ANGL)=44.823 | | E(DIHE)=9.271 E(IMPR)=14.618 E(VDW )=25.182 E(ELEC)=61.436 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=10.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4286.128 E(kin)=13174.641 temperature=476.740 | | Etotal =-17460.768 grad(E)=34.167 E(BOND)=4109.890 E(ANGL)=3500.645 | | E(DIHE)=3946.203 E(IMPR)=464.863 E(VDW )=831.825 E(ELEC)=-30410.000 | | E(HARM)=0.000 E(CDIH)=26.423 E(NCS )=0.000 E(NOE )=69.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=325.543 E(kin)=87.815 temperature=3.178 | | Etotal =279.353 grad(E)=0.287 E(BOND)=60.847 E(ANGL)=61.951 | | E(DIHE)=17.177 E(IMPR)=19.958 E(VDW )=52.863 E(ELEC)=229.872 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=9.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4543.781 E(kin)=13144.512 temperature=475.649 | | Etotal =-17688.293 grad(E)=33.905 E(BOND)=4068.562 E(ANGL)=3407.253 | | E(DIHE)=3975.560 E(IMPR)=436.334 E(VDW )=800.788 E(ELEC)=-30468.092 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=65.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4585.196 E(kin)=13129.002 temperature=475.088 | | Etotal =-17714.198 grad(E)=33.985 E(BOND)=4081.352 E(ANGL)=3472.326 | | E(DIHE)=3944.543 E(IMPR)=450.210 E(VDW )=894.141 E(ELEC)=-30645.862 | | E(HARM)=0.000 E(CDIH)=23.974 E(NCS )=0.000 E(NOE )=65.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.431 E(kin)=66.305 temperature=2.399 | | Etotal =71.856 grad(E)=0.227 E(BOND)=43.096 E(ANGL)=55.827 | | E(DIHE)=17.826 E(IMPR)=13.767 E(VDW )=52.180 E(ELEC)=72.378 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4360.895 E(kin)=13163.231 temperature=476.327 | | Etotal =-17524.126 grad(E)=34.122 E(BOND)=4102.755 E(ANGL)=3493.565 | | E(DIHE)=3945.788 E(IMPR)=461.200 E(VDW )=847.404 E(ELEC)=-30468.966 | | E(HARM)=0.000 E(CDIH)=25.810 E(NCS )=0.000 E(NOE )=68.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.812 E(kin)=85.284 temperature=3.086 | | Etotal =268.071 grad(E)=0.284 E(BOND)=58.256 E(ANGL)=61.709 | | E(DIHE)=17.356 E(IMPR)=19.657 E(VDW )=59.200 E(ELEC)=226.652 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.02174 0.00596 0.00858 ang. mom. [amu A/ps] : 211209.89670 281549.35472 -63384.50441 kin. ener. [Kcal/mol] : 0.32241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-5085.406 E(kin)=12402.775 temperature=448.809 | | Etotal =-17488.181 grad(E)=33.560 E(BOND)=4003.746 E(ANGL)=3497.647 | | E(DIHE)=3975.560 E(IMPR)=610.868 E(VDW )=800.788 E(ELEC)=-30468.092 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=65.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5777.794 E(kin)=12486.905 temperature=451.853 | | Etotal =-18264.698 grad(E)=33.145 E(BOND)=3986.655 E(ANGL)=3242.461 | | E(DIHE)=3935.505 E(IMPR)=487.264 E(VDW )=861.335 E(ELEC)=-30876.820 | | E(HARM)=0.000 E(CDIH)=13.223 E(NCS )=0.000 E(NOE )=85.679 | | 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)=-5418.181 E(kin)=12522.733 temperature=453.150 | | Etotal =-17940.914 grad(E)=33.449 E(BOND)=4018.344 E(ANGL)=3333.833 | | E(DIHE)=3943.987 E(IMPR)=532.461 E(VDW )=819.632 E(ELEC)=-30677.610 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=68.532 | | 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)=224.432 E(kin)=65.752 temperature=2.379 | | Etotal =232.475 grad(E)=0.213 E(BOND)=60.052 E(ANGL)=90.679 | | E(DIHE)=14.067 E(IMPR)=28.041 E(VDW )=34.262 E(ELEC)=121.459 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=7.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1092980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6069.743 E(kin)=12534.867 temperature=453.589 | | Etotal =-18604.610 grad(E)=32.805 E(BOND)=3892.618 E(ANGL)=3152.085 | | E(DIHE)=3946.479 E(IMPR)=487.754 E(VDW )=851.950 E(ELEC)=-31026.980 | | E(HARM)=0.000 E(CDIH)=22.208 E(NCS )=0.000 E(NOE )=69.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5906.739 E(kin)=12472.423 temperature=451.329 | | Etotal =-18379.162 grad(E)=33.122 E(BOND)=3977.664 E(ANGL)=3238.879 | | E(DIHE)=3945.445 E(IMPR)=491.485 E(VDW )=829.162 E(ELEC)=-30956.378 | | E(HARM)=0.000 E(CDIH)=23.768 E(NCS )=0.000 E(NOE )=70.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.047 E(kin)=50.174 temperature=1.816 | | Etotal =106.150 grad(E)=0.164 E(BOND)=58.679 E(ANGL)=35.424 | | E(DIHE)=8.358 E(IMPR)=8.459 E(VDW )=26.258 E(ELEC)=70.743 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5662.460 E(kin)=12497.578 temperature=452.239 | | Etotal =-18160.038 grad(E)=33.286 E(BOND)=3998.004 E(ANGL)=3286.356 | | E(DIHE)=3944.716 E(IMPR)=511.973 E(VDW )=824.397 E(ELEC)=-30816.994 | | E(HARM)=0.000 E(CDIH)=21.838 E(NCS )=0.000 E(NOE )=69.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=297.445 E(kin)=63.664 temperature=2.304 | | Etotal =284.028 grad(E)=0.251 E(BOND)=62.757 E(ANGL)=83.623 | | E(DIHE)=11.593 E(IMPR)=29.132 E(VDW )=30.893 E(ELEC)=171.191 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=6.725 | | 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 1093603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6051.584 E(kin)=12492.399 temperature=452.052 | | Etotal =-18543.983 grad(E)=32.677 E(BOND)=3971.145 E(ANGL)=3127.377 | | E(DIHE)=3939.925 E(IMPR)=475.972 E(VDW )=915.600 E(ELEC)=-31066.577 | | E(HARM)=0.000 E(CDIH)=22.997 E(NCS )=0.000 E(NOE )=69.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6074.183 E(kin)=12430.991 temperature=449.830 | | Etotal =-18505.174 grad(E)=33.062 E(BOND)=3971.593 E(ANGL)=3172.924 | | E(DIHE)=3943.409 E(IMPR)=490.005 E(VDW )=940.344 E(ELEC)=-31117.075 | | E(HARM)=0.000 E(CDIH)=22.862 E(NCS )=0.000 E(NOE )=70.763 | | 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)=32.639 E(kin)=51.794 temperature=1.874 | | Etotal =60.396 grad(E)=0.213 E(BOND)=50.800 E(ANGL)=45.991 | | E(DIHE)=13.881 E(IMPR)=16.442 E(VDW )=31.927 E(ELEC)=36.349 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=8.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5799.701 E(kin)=12475.382 temperature=451.436 | | Etotal =-18275.083 grad(E)=33.211 E(BOND)=3989.200 E(ANGL)=3248.545 | | E(DIHE)=3944.280 E(IMPR)=504.650 E(VDW )=863.046 E(ELEC)=-30917.021 | | E(HARM)=0.000 E(CDIH)=22.179 E(NCS )=0.000 E(NOE )=70.036 | | 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 150 steps ----------------------- | E(kin)+E(total)=311.461 E(kin)=67.688 temperature=2.449 | | Etotal =285.426 grad(E)=0.261 E(BOND)=60.340 E(ANGL)=90.698 | | E(DIHE)=12.418 E(IMPR)=27.625 E(VDW )=62.957 E(ELEC)=199.972 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=7.467 | | 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 1095435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6048.813 E(kin)=12487.228 temperature=451.865 | | Etotal =-18536.041 grad(E)=32.954 E(BOND)=3980.585 E(ANGL)=3204.156 | | E(DIHE)=3915.030 E(IMPR)=466.928 E(VDW )=1090.104 E(ELEC)=-31281.266 | | E(HARM)=0.000 E(CDIH)=26.666 E(NCS )=0.000 E(NOE )=61.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6029.515 E(kin)=12436.451 temperature=450.027 | | Etotal =-18465.966 grad(E)=33.103 E(BOND)=3975.945 E(ANGL)=3206.827 | | E(DIHE)=3916.499 E(IMPR)=462.800 E(VDW )=951.419 E(ELEC)=-31071.948 | | E(HARM)=0.000 E(CDIH)=19.513 E(NCS )=0.000 E(NOE )=72.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.304 E(kin)=55.128 temperature=1.995 | | Etotal =58.120 grad(E)=0.159 E(BOND)=53.770 E(ANGL)=36.850 | | E(DIHE)=14.865 E(IMPR)=7.076 E(VDW )=37.561 E(ELEC)=75.669 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5857.155 E(kin)=12465.650 temperature=451.084 | | Etotal =-18322.804 grad(E)=33.184 E(BOND)=3985.886 E(ANGL)=3238.116 | | E(DIHE)=3937.335 E(IMPR)=494.188 E(VDW )=885.139 E(ELEC)=-30955.753 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=70.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=287.852 E(kin)=66.934 temperature=2.422 | | Etotal =262.254 grad(E)=0.244 E(BOND)=59.046 E(ANGL)=82.677 | | E(DIHE)=17.765 E(IMPR)=30.221 E(VDW )=69.208 E(ELEC)=189.535 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=8.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.03451 0.01730 0.01213 ang. mom. [amu A/ps] : 264127.45051 465206.57720 -88543.09955 kin. ener. [Kcal/mol] : 0.90708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-6692.196 E(kin)=11640.675 temperature=421.231 | | Etotal =-18332.870 grad(E)=32.650 E(BOND)=3914.459 E(ANGL)=3286.681 | | E(DIHE)=3915.030 E(IMPR)=653.699 E(VDW )=1090.104 E(ELEC)=-31281.266 | | E(HARM)=0.000 E(CDIH)=26.666 E(NCS )=0.000 E(NOE )=61.757 | | 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 1097523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7247.210 E(kin)=11820.498 temperature=427.738 | | Etotal =-19067.708 grad(E)=32.074 E(BOND)=3859.555 E(ANGL)=3057.138 | | E(DIHE)=3939.526 E(IMPR)=545.231 E(VDW )=871.731 E(ELEC)=-31424.222 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=70.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7023.732 E(kin)=11816.043 temperature=427.577 | | Etotal =-18839.775 grad(E)=32.422 E(BOND)=3851.841 E(ANGL)=3145.847 | | E(DIHE)=3922.331 E(IMPR)=550.987 E(VDW )=915.959 E(ELEC)=-31317.500 | | E(HARM)=0.000 E(CDIH)=21.500 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.135 E(kin)=75.372 temperature=2.727 | | Etotal =206.299 grad(E)=0.233 E(BOND)=54.048 E(ANGL)=52.776 | | E(DIHE)=12.295 E(IMPR)=34.137 E(VDW )=57.854 E(ELEC)=88.654 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=6.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7399.070 E(kin)=11787.831 temperature=426.556 | | Etotal =-19186.901 grad(E)=32.202 E(BOND)=3835.306 E(ANGL)=3043.919 | | E(DIHE)=3921.596 E(IMPR)=529.824 E(VDW )=1032.352 E(ELEC)=-31633.904 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=60.979 | | 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)=-7346.899 E(kin)=11763.822 temperature=425.688 | | Etotal =-19110.721 grad(E)=32.201 E(BOND)=3817.701 E(ANGL)=3073.006 | | E(DIHE)=3938.082 E(IMPR)=529.907 E(VDW )=948.384 E(ELEC)=-31500.081 | | E(HARM)=0.000 E(CDIH)=23.059 E(NCS )=0.000 E(NOE )=59.221 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.364 E(kin)=48.687 temperature=1.762 | | Etotal =61.937 grad(E)=0.113 E(BOND)=36.924 E(ANGL)=32.172 | | E(DIHE)=9.820 E(IMPR)=19.488 E(VDW )=68.476 E(ELEC)=113.280 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7185.315 E(kin)=11789.933 temperature=426.632 | | Etotal =-18975.248 grad(E)=32.311 E(BOND)=3834.771 E(ANGL)=3109.426 | | E(DIHE)=3930.207 E(IMPR)=540.447 E(VDW )=932.172 E(ELEC)=-31408.791 | | E(HARM)=0.000 E(CDIH)=22.280 E(NCS )=0.000 E(NOE )=64.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.284 E(kin)=68.611 temperature=2.483 | | Etotal =203.840 grad(E)=0.214 E(BOND)=49.332 E(ANGL)=56.891 | | E(DIHE)=13.632 E(IMPR)=29.726 E(VDW )=65.428 E(ELEC)=136.674 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=7.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7539.693 E(kin)=11750.519 temperature=425.206 | | Etotal =-19290.212 grad(E)=32.078 E(BOND)=3826.537 E(ANGL)=3028.977 | | E(DIHE)=3904.487 E(IMPR)=483.150 E(VDW )=1043.702 E(ELEC)=-31687.950 | | E(HARM)=0.000 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=86.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7583.721 E(kin)=11760.710 temperature=425.575 | | Etotal =-19344.431 grad(E)=32.096 E(BOND)=3811.093 E(ANGL)=3032.359 | | E(DIHE)=3926.743 E(IMPR)=525.292 E(VDW )=1074.001 E(ELEC)=-31805.321 | | E(HARM)=0.000 E(CDIH)=25.194 E(NCS )=0.000 E(NOE )=66.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.161 E(kin)=69.909 temperature=2.530 | | Etotal =79.916 grad(E)=0.130 E(BOND)=41.667 E(ANGL)=32.583 | | E(DIHE)=14.534 E(IMPR)=19.587 E(VDW )=27.476 E(ELEC)=87.024 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7318.117 E(kin)=11780.192 temperature=426.280 | | Etotal =-19098.309 grad(E)=32.240 E(BOND)=3826.878 E(ANGL)=3083.737 | | E(DIHE)=3929.052 E(IMPR)=535.396 E(VDW )=979.448 E(ELEC)=-31540.968 | | E(HARM)=0.000 E(CDIH)=23.251 E(NCS )=0.000 E(NOE )=64.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=267.956 E(kin)=70.407 temperature=2.548 | | Etotal =245.188 grad(E)=0.215 E(BOND)=48.226 E(ANGL)=61.899 | | E(DIHE)=14.034 E(IMPR)=27.713 E(VDW )=87.038 E(ELEC)=223.426 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7534.172 E(kin)=11701.152 temperature=423.420 | | Etotal =-19235.324 grad(E)=32.250 E(BOND)=3823.868 E(ANGL)=3036.886 | | E(DIHE)=3921.843 E(IMPR)=500.665 E(VDW )=985.553 E(ELEC)=-31585.582 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=68.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7575.808 E(kin)=11743.386 temperature=424.948 | | Etotal =-19319.194 grad(E)=32.113 E(BOND)=3826.638 E(ANGL)=3024.989 | | E(DIHE)=3909.747 E(IMPR)=512.541 E(VDW )=1011.886 E(ELEC)=-31701.036 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=75.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.405 E(kin)=54.378 temperature=1.968 | | Etotal =58.804 grad(E)=0.135 E(BOND)=39.946 E(ANGL)=30.245 | | E(DIHE)=10.222 E(IMPR)=12.374 E(VDW )=24.018 E(ELEC)=40.369 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=9.014 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7382.540 E(kin)=11770.990 temperature=425.947 | | Etotal =-19153.530 grad(E)=32.208 E(BOND)=3826.818 E(ANGL)=3069.050 | | E(DIHE)=3924.226 E(IMPR)=529.682 E(VDW )=987.557 E(ELEC)=-31580.985 | | E(HARM)=0.000 E(CDIH)=22.599 E(NCS )=0.000 E(NOE )=67.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=257.938 E(kin)=68.637 temperature=2.484 | | Etotal =234.735 grad(E)=0.206 E(BOND)=46.295 E(ANGL)=61.233 | | E(DIHE)=15.612 E(IMPR)=26.688 E(VDW )=77.610 E(ELEC)=206.521 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=9.186 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.01346 0.00366 0.01938 ang. mom. [amu A/ps] : 95493.28326-331092.18565 -69888.74659 kin. ener. [Kcal/mol] : 0.31581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-7939.183 E(kin)=11078.299 temperature=400.881 | | Etotal =-19017.482 grad(E)=32.001 E(BOND)=3760.329 E(ANGL)=3118.002 | | E(DIHE)=3921.843 E(IMPR)=700.931 E(VDW )=985.553 E(ELEC)=-31585.582 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=68.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8750.366 E(kin)=11162.653 temperature=403.934 | | Etotal =-19913.020 grad(E)=31.276 E(BOND)=3699.177 E(ANGL)=2853.172 | | E(DIHE)=3905.471 E(IMPR)=525.842 E(VDW )=1056.850 E(ELEC)=-32060.718 | | E(HARM)=0.000 E(CDIH)=24.171 E(NCS )=0.000 E(NOE )=83.016 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8470.434 E(kin)=11155.592 temperature=403.678 | | Etotal =-19626.026 grad(E)=31.346 E(BOND)=3695.053 E(ANGL)=2936.270 | | E(DIHE)=3905.961 E(IMPR)=580.207 E(VDW )=966.294 E(ELEC)=-31802.790 | | E(HARM)=0.000 E(CDIH)=19.253 E(NCS )=0.000 E(NOE )=73.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.741 E(kin)=73.002 temperature=2.642 | | Etotal =215.434 grad(E)=0.270 E(BOND)=58.372 E(ANGL)=56.518 | | E(DIHE)=15.225 E(IMPR)=51.935 E(VDW )=41.772 E(ELEC)=103.027 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1108236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9256.952 E(kin)=11103.502 temperature=401.793 | | Etotal =-20360.455 grad(E)=30.460 E(BOND)=3583.656 E(ANGL)=2819.035 | | E(DIHE)=3921.248 E(IMPR)=529.915 E(VDW )=1107.628 E(ELEC)=-32402.055 | | E(HARM)=0.000 E(CDIH)=23.810 E(NCS )=0.000 E(NOE )=56.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9001.712 E(kin)=11112.059 temperature=402.103 | | Etotal =-20113.770 grad(E)=30.978 E(BOND)=3635.594 E(ANGL)=2837.051 | | E(DIHE)=3921.509 E(IMPR)=515.621 E(VDW )=1099.520 E(ELEC)=-32212.588 | | E(HARM)=0.000 E(CDIH)=22.007 E(NCS )=0.000 E(NOE )=67.515 | | 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)=140.660 E(kin)=54.142 temperature=1.959 | | Etotal =152.525 grad(E)=0.238 E(BOND)=45.298 E(ANGL)=51.277 | | E(DIHE)=13.280 E(IMPR)=13.779 E(VDW )=8.367 E(ELEC)=92.754 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=15.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8736.073 E(kin)=11133.825 temperature=402.890 | | Etotal =-19869.898 grad(E)=31.162 E(BOND)=3665.324 E(ANGL)=2886.661 | | E(DIHE)=3913.735 E(IMPR)=547.914 E(VDW )=1032.907 E(ELEC)=-32007.689 | | E(HARM)=0.000 E(CDIH)=20.630 E(NCS )=0.000 E(NOE )=70.620 | | 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 100 steps ----------------------- | E(kin)+E(total)=337.152 E(kin)=67.854 temperature=2.455 | | Etotal =307.102 grad(E)=0.314 E(BOND)=60.112 E(ANGL)=73.300 | | E(DIHE)=16.264 E(IMPR)=49.864 E(VDW )=73.108 E(ELEC)=227.140 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=12.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9199.667 E(kin)=11104.682 temperature=401.836 | | Etotal =-20304.349 grad(E)=30.604 E(BOND)=3612.661 E(ANGL)=2805.091 | | E(DIHE)=3933.121 E(IMPR)=525.235 E(VDW )=1218.169 E(ELEC)=-32490.353 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=75.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9164.634 E(kin)=11047.204 temperature=399.756 | | Etotal =-20211.838 grad(E)=30.883 E(BOND)=3618.251 E(ANGL)=2830.989 | | E(DIHE)=3929.634 E(IMPR)=523.785 E(VDW )=1212.261 E(ELEC)=-32417.315 | | E(HARM)=0.000 E(CDIH)=21.074 E(NCS )=0.000 E(NOE )=69.484 | | 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)=44.830 E(kin)=50.383 temperature=1.823 | | Etotal =58.113 grad(E)=0.190 E(BOND)=40.461 E(ANGL)=35.870 | | E(DIHE)=14.604 E(IMPR)=11.205 E(VDW )=48.459 E(ELEC)=58.056 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=8.580 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8878.927 E(kin)=11104.952 temperature=401.846 | | Etotal =-19983.878 grad(E)=31.069 E(BOND)=3649.633 E(ANGL)=2868.104 | | E(DIHE)=3919.035 E(IMPR)=539.871 E(VDW )=1092.692 E(ELEC)=-32144.231 | | E(HARM)=0.000 E(CDIH)=20.778 E(NCS )=0.000 E(NOE )=70.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=342.440 E(kin)=74.719 temperature=2.704 | | Etotal =299.971 grad(E)=0.308 E(BOND)=58.712 E(ANGL)=68.553 | | E(DIHE)=17.425 E(IMPR)=42.765 E(VDW )=107.212 E(ELEC)=269.826 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=11.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9294.525 E(kin)=10984.901 temperature=397.501 | | Etotal =-20279.426 grad(E)=31.009 E(BOND)=3649.455 E(ANGL)=2831.679 | | E(DIHE)=3902.759 E(IMPR)=523.990 E(VDW )=1038.783 E(ELEC)=-32323.785 | | E(HARM)=0.000 E(CDIH)=27.498 E(NCS )=0.000 E(NOE )=70.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9235.968 E(kin)=11064.503 temperature=400.382 | | Etotal =-20300.470 grad(E)=30.848 E(BOND)=3622.602 E(ANGL)=2837.027 | | E(DIHE)=3915.568 E(IMPR)=520.104 E(VDW )=1081.634 E(ELEC)=-32374.033 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=75.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.287 E(kin)=42.641 temperature=1.543 | | Etotal =58.378 grad(E)=0.178 E(BOND)=29.194 E(ANGL)=41.160 | | E(DIHE)=8.227 E(IMPR)=11.458 E(VDW )=46.984 E(ELEC)=45.128 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=8.442 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8968.187 E(kin)=11094.839 temperature=401.480 | | Etotal =-20063.026 grad(E)=31.014 E(BOND)=3642.875 E(ANGL)=2860.335 | | E(DIHE)=3918.168 E(IMPR)=534.929 E(VDW )=1089.927 E(ELEC)=-32201.681 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=71.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=335.048 E(kin)=70.346 temperature=2.546 | | Etotal =295.182 grad(E)=0.297 E(BOND)=54.179 E(ANGL)=64.260 | | E(DIHE)=15.713 E(IMPR)=38.441 E(VDW )=95.893 E(ELEC)=254.981 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=10.912 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.00762 0.00528 -0.03260 ang. mom. [amu A/ps] : 42039.23764 520045.25934 264438.40518 kin. ener. [Kcal/mol] : 0.63643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-9740.195 E(kin)=10313.698 temperature=373.213 | | Etotal =-20053.893 grad(E)=30.844 E(BOND)=3589.220 E(ANGL)=2907.851 | | E(DIHE)=3902.759 E(IMPR)=733.586 E(VDW )=1038.783 E(ELEC)=-32323.785 | | E(HARM)=0.000 E(CDIH)=27.498 E(NCS )=0.000 E(NOE )=70.195 | | 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 1118233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10531.644 E(kin)=10421.266 temperature=377.106 | | Etotal =-20952.910 grad(E)=30.138 E(BOND)=3544.231 E(ANGL)=2740.174 | | E(DIHE)=3908.038 E(IMPR)=533.512 E(VDW )=1107.304 E(ELEC)=-32868.972 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=67.390 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10170.280 E(kin)=10462.816 temperature=378.609 | | Etotal =-20633.096 grad(E)=30.354 E(BOND)=3551.225 E(ANGL)=2794.068 | | E(DIHE)=3911.520 E(IMPR)=571.574 E(VDW )=1071.585 E(ELEC)=-32626.457 | | E(HARM)=0.000 E(CDIH)=22.302 E(NCS )=0.000 E(NOE )=71.086 | | 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)=246.932 E(kin)=49.370 temperature=1.787 | | Etotal =233.753 grad(E)=0.218 E(BOND)=42.561 E(ANGL)=49.072 | | E(DIHE)=10.429 E(IMPR)=50.025 E(VDW )=43.527 E(ELEC)=170.562 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10809.816 E(kin)=10427.509 temperature=377.332 | | Etotal =-21237.325 grad(E)=29.936 E(BOND)=3480.224 E(ANGL)=2685.960 | | E(DIHE)=3927.516 E(IMPR)=512.581 E(VDW )=1265.299 E(ELEC)=-33179.623 | | E(HARM)=0.000 E(CDIH)=16.733 E(NCS )=0.000 E(NOE )=53.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.691 E(kin)=10396.514 temperature=376.210 | | Etotal =-21073.205 grad(E)=30.029 E(BOND)=3507.239 E(ANGL)=2686.935 | | E(DIHE)=3933.180 E(IMPR)=515.888 E(VDW )=1181.855 E(ELEC)=-32987.982 | | E(HARM)=0.000 E(CDIH)=19.188 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)=84.618 E(kin)=38.980 temperature=1.411 | | Etotal =94.002 grad(E)=0.112 E(BOND)=35.600 E(ANGL)=25.633 | | E(DIHE)=6.885 E(IMPR)=18.517 E(VDW )=42.722 E(ELEC)=103.650 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=13.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10423.486 E(kin)=10429.665 temperature=377.410 | | Etotal =-20853.150 grad(E)=30.192 E(BOND)=3529.232 E(ANGL)=2740.502 | | E(DIHE)=3922.350 E(IMPR)=543.731 E(VDW )=1126.720 E(ELEC)=-32807.219 | | E(HARM)=0.000 E(CDIH)=20.745 E(NCS )=0.000 E(NOE )=70.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=313.339 E(kin)=55.475 temperature=2.007 | | Etotal =283.130 grad(E)=0.237 E(BOND)=44.979 E(ANGL)=66.347 | | E(DIHE)=13.978 E(IMPR)=46.882 E(VDW )=69.998 E(ELEC)=229.331 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10997.166 E(kin)=10325.571 temperature=373.643 | | Etotal =-21322.737 grad(E)=29.839 E(BOND)=3443.519 E(ANGL)=2715.535 | | E(DIHE)=3913.710 E(IMPR)=563.298 E(VDW )=1287.982 E(ELEC)=-33344.349 | | E(HARM)=0.000 E(CDIH)=23.151 E(NCS )=0.000 E(NOE )=74.417 | | 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)=-10940.218 E(kin)=10384.068 temperature=375.760 | | Etotal =-21324.286 grad(E)=29.819 E(BOND)=3477.337 E(ANGL)=2678.090 | | E(DIHE)=3939.050 E(IMPR)=530.702 E(VDW )=1269.692 E(ELEC)=-33315.888 | | E(HARM)=0.000 E(CDIH)=24.362 E(NCS )=0.000 E(NOE )=72.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.007 E(kin)=47.333 temperature=1.713 | | Etotal =81.253 grad(E)=0.133 E(BOND)=38.496 E(ANGL)=28.118 | | E(DIHE)=11.093 E(IMPR)=15.547 E(VDW )=23.252 E(ELEC)=59.337 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=10.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10595.730 E(kin)=10414.466 temperature=376.860 | | Etotal =-21010.196 grad(E)=30.068 E(BOND)=3511.934 E(ANGL)=2719.698 | | E(DIHE)=3927.917 E(IMPR)=539.388 E(VDW )=1174.378 E(ELEC)=-32976.776 | | E(HARM)=0.000 E(CDIH)=21.951 E(NCS )=0.000 E(NOE )=71.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=356.189 E(kin)=57.100 temperature=2.066 | | Etotal =323.989 grad(E)=0.273 E(BOND)=49.408 E(ANGL)=63.748 | | E(DIHE)=15.272 E(IMPR)=39.794 E(VDW )=89.382 E(ELEC)=306.160 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=10.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1122107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11102.815 E(kin)=10385.048 temperature=375.795 | | Etotal =-21487.863 grad(E)=29.719 E(BOND)=3417.092 E(ANGL)=2665.425 | | E(DIHE)=3913.170 E(IMPR)=550.493 E(VDW )=1268.775 E(ELEC)=-33385.067 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=69.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11079.000 E(kin)=10377.355 temperature=375.517 | | Etotal =-21456.355 grad(E)=29.700 E(BOND)=3458.723 E(ANGL)=2649.645 | | E(DIHE)=3916.367 E(IMPR)=542.615 E(VDW )=1277.186 E(ELEC)=-33394.177 | | E(HARM)=0.000 E(CDIH)=21.540 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.957 E(kin)=38.250 temperature=1.384 | | Etotal =50.515 grad(E)=0.117 E(BOND)=34.662 E(ANGL)=26.263 | | E(DIHE)=9.193 E(IMPR)=14.003 E(VDW )=15.544 E(ELEC)=28.877 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=3.467 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10716.547 E(kin)=10405.188 temperature=376.524 | | Etotal =-21121.735 grad(E)=29.976 E(BOND)=3498.631 E(ANGL)=2702.185 | | E(DIHE)=3925.029 E(IMPR)=540.195 E(VDW )=1200.080 E(ELEC)=-33081.126 | | E(HARM)=0.000 E(CDIH)=21.848 E(NCS )=0.000 E(NOE )=71.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=373.490 E(kin)=55.401 temperature=2.005 | | Etotal =341.596 grad(E)=0.291 E(BOND)=51.596 E(ANGL)=64.346 | | E(DIHE)=14.869 E(IMPR)=35.194 E(VDW )=89.633 E(ELEC)=321.210 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.00479 -0.00731 0.00409 ang. mom. [amu A/ps] : 53688.70124 190885.68883-227648.75159 kin. ener. [Kcal/mol] : 0.05155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-11601.744 E(kin)=9642.529 temperature=348.926 | | Etotal =-21244.273 grad(E)=29.668 E(BOND)=3364.494 E(ANGL)=2741.415 | | E(DIHE)=3913.170 E(IMPR)=770.691 E(VDW )=1268.775 E(ELEC)=-33385.067 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=69.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12363.037 E(kin)=9674.619 temperature=350.087 | | Etotal =-22037.657 grad(E)=29.111 E(BOND)=3351.223 E(ANGL)=2560.481 | | E(DIHE)=3921.830 E(IMPR)=536.717 E(VDW )=1276.967 E(ELEC)=-33785.934 | | E(HARM)=0.000 E(CDIH)=25.327 E(NCS )=0.000 E(NOE )=75.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12036.763 E(kin)=9766.525 temperature=353.413 | | Etotal =-21803.289 grad(E)=29.182 E(BOND)=3377.938 E(ANGL)=2560.964 | | E(DIHE)=3919.218 E(IMPR)=567.061 E(VDW )=1220.840 E(ELEC)=-33547.550 | | E(HARM)=0.000 E(CDIH)=21.368 E(NCS )=0.000 E(NOE )=76.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.576 E(kin)=53.966 temperature=1.953 | | Etotal =219.906 grad(E)=0.230 E(BOND)=45.458 E(ANGL)=36.916 | | E(DIHE)=6.039 E(IMPR)=54.193 E(VDW )=35.206 E(ELEC)=141.668 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=2.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12443.592 E(kin)=9662.056 temperature=349.633 | | Etotal =-22105.648 grad(E)=28.948 E(BOND)=3356.248 E(ANGL)=2468.772 | | E(DIHE)=3927.997 E(IMPR)=514.212 E(VDW )=1240.927 E(ELEC)=-33701.728 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=70.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12443.980 E(kin)=9681.111 temperature=350.322 | | Etotal =-22125.091 grad(E)=28.904 E(BOND)=3337.515 E(ANGL)=2497.548 | | E(DIHE)=3937.577 E(IMPR)=514.181 E(VDW )=1293.607 E(ELEC)=-33798.376 | | E(HARM)=0.000 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=70.999 | | 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)=29.864 E(kin)=48.903 temperature=1.770 | | Etotal =47.250 grad(E)=0.125 E(BOND)=42.496 E(ANGL)=27.242 | | E(DIHE)=9.870 E(IMPR)=10.948 E(VDW )=46.537 E(ELEC)=56.670 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=8.041 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12240.372 E(kin)=9723.818 temperature=351.868 | | Etotal =-21964.190 grad(E)=29.043 E(BOND)=3357.726 E(ANGL)=2529.256 | | E(DIHE)=3928.398 E(IMPR)=540.621 E(VDW )=1257.223 E(ELEC)=-33672.963 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=73.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=266.612 E(kin)=66.902 temperature=2.421 | | Etotal =226.241 grad(E)=0.231 E(BOND)=48.422 E(ANGL)=45.364 | | E(DIHE)=12.297 E(IMPR)=47.196 E(VDW )=55.012 E(ELEC)=165.436 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=6.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12637.713 E(kin)=9669.143 temperature=349.889 | | Etotal =-22306.857 grad(E)=28.816 E(BOND)=3318.779 E(ANGL)=2509.076 | | E(DIHE)=3928.885 E(IMPR)=514.674 E(VDW )=1433.436 E(ELEC)=-34090.795 | | E(HARM)=0.000 E(CDIH)=16.892 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12531.769 E(kin)=9697.058 temperature=350.899 | | Etotal =-22228.826 grad(E)=28.849 E(BOND)=3324.796 E(ANGL)=2478.580 | | E(DIHE)=3935.489 E(IMPR)=510.395 E(VDW )=1341.671 E(ELEC)=-33906.607 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=66.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.192 E(kin)=41.432 temperature=1.499 | | Etotal =80.441 grad(E)=0.152 E(BOND)=39.293 E(ANGL)=41.744 | | E(DIHE)=5.677 E(IMPR)=17.506 E(VDW )=96.742 E(ELEC)=147.440 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=9.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12337.504 E(kin)=9714.898 temperature=351.545 | | Etotal =-22052.402 grad(E)=28.978 E(BOND)=3346.750 E(ANGL)=2512.364 | | E(DIHE)=3930.761 E(IMPR)=530.546 E(VDW )=1285.373 E(ELEC)=-33750.844 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=71.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.312 E(kin)=60.952 temperature=2.206 | | Etotal =227.690 grad(E)=0.227 E(BOND)=48.153 E(ANGL)=50.234 | | E(DIHE)=11.078 E(IMPR)=42.310 E(VDW )=81.988 E(ELEC)=193.967 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=8.652 | | 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 1127550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12639.392 E(kin)=9626.934 temperature=348.362 | | Etotal =-22266.325 grad(E)=28.985 E(BOND)=3362.470 E(ANGL)=2467.818 | | E(DIHE)=3945.846 E(IMPR)=512.160 E(VDW )=1411.972 E(ELEC)=-34078.523 | | E(HARM)=0.000 E(CDIH)=35.333 E(NCS )=0.000 E(NOE )=76.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12641.671 E(kin)=9671.438 temperature=349.972 | | Etotal =-22313.109 grad(E)=28.778 E(BOND)=3328.969 E(ANGL)=2482.389 | | E(DIHE)=3929.419 E(IMPR)=511.640 E(VDW )=1450.660 E(ELEC)=-34114.428 | | E(HARM)=0.000 E(CDIH)=25.271 E(NCS )=0.000 E(NOE )=72.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.157 E(kin)=41.433 temperature=1.499 | | Etotal =42.953 grad(E)=0.163 E(BOND)=32.223 E(ANGL)=39.832 | | E(DIHE)=8.632 E(IMPR)=7.383 E(VDW )=39.848 E(ELEC)=44.931 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12413.546 E(kin)=9704.033 temperature=351.152 | | Etotal =-22117.579 grad(E)=28.928 E(BOND)=3342.304 E(ANGL)=2504.870 | | E(DIHE)=3930.426 E(IMPR)=525.819 E(VDW )=1326.694 E(ELEC)=-33841.740 | | E(HARM)=0.000 E(CDIH)=22.273 E(NCS )=0.000 E(NOE )=71.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=261.232 E(kin)=59.747 temperature=2.162 | | Etotal =228.227 grad(E)=0.230 E(BOND)=45.364 E(ANGL)=49.575 | | E(DIHE)=10.536 E(IMPR)=37.726 E(VDW )=102.766 E(ELEC)=231.319 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.02134 -0.00347 -0.01572 ang. mom. [amu A/ps] : 102233.02459-127479.69565-587157.43744 kin. ener. [Kcal/mol] : 0.39588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-13040.427 E(kin)=9002.099 temperature=325.751 | | Etotal =-22042.525 grad(E)=28.994 E(BOND)=3313.054 E(ANGL)=2536.170 | | E(DIHE)=3945.846 E(IMPR)=717.024 E(VDW )=1411.972 E(ELEC)=-34078.523 | | E(HARM)=0.000 E(CDIH)=35.333 E(NCS )=0.000 E(NOE )=76.598 | | 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 1130476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13921.024 E(kin)=9040.082 temperature=327.126 | | Etotal =-22961.106 grad(E)=28.032 E(BOND)=3179.041 E(ANGL)=2340.709 | | E(DIHE)=3936.063 E(IMPR)=493.933 E(VDW )=1422.679 E(ELEC)=-34409.674 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=60.247 | | 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)=-13593.025 E(kin)=9090.172 temperature=328.938 | | Etotal =-22683.197 grad(E)=28.115 E(BOND)=3193.114 E(ANGL)=2399.146 | | E(DIHE)=3933.016 E(IMPR)=545.425 E(VDW )=1355.654 E(ELEC)=-34204.656 | | E(HARM)=0.000 E(CDIH)=25.804 E(NCS )=0.000 E(NOE )=69.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=258.805 E(kin)=69.750 temperature=2.524 | | Etotal =215.817 grad(E)=0.256 E(BOND)=50.668 E(ANGL)=59.114 | | E(DIHE)=16.217 E(IMPR)=51.052 E(VDW )=32.573 E(ELEC)=95.500 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=4.190 | | 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 1131771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14079.096 E(kin)=8947.770 temperature=323.785 | | Etotal =-23026.866 grad(E)=27.955 E(BOND)=3179.609 E(ANGL)=2332.003 | | E(DIHE)=3940.111 E(IMPR)=507.985 E(VDW )=1589.457 E(ELEC)=-34652.884 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=61.008 | | 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)=-14037.441 E(kin)=8998.444 temperature=325.619 | | Etotal =-23035.885 grad(E)=27.788 E(BOND)=3155.503 E(ANGL)=2344.198 | | E(DIHE)=3929.381 E(IMPR)=502.268 E(VDW )=1579.634 E(ELEC)=-34638.595 | | E(HARM)=0.000 E(CDIH)=19.735 E(NCS )=0.000 E(NOE )=71.992 | | 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)=33.839 E(kin)=39.772 temperature=1.439 | | Etotal =39.456 grad(E)=0.150 E(BOND)=34.130 E(ANGL)=28.674 | | E(DIHE)=7.664 E(IMPR)=19.949 E(VDW )=63.322 E(ELEC)=89.698 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13815.233 E(kin)=9044.308 temperature=327.279 | | Etotal =-22859.541 grad(E)=27.952 E(BOND)=3174.308 E(ANGL)=2371.672 | | E(DIHE)=3931.198 E(IMPR)=523.847 E(VDW )=1467.644 E(ELEC)=-34421.626 | | E(HARM)=0.000 E(CDIH)=22.770 E(NCS )=0.000 E(NOE )=70.646 | | 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 100 steps ----------------------- | E(kin)+E(total)=288.858 E(kin)=72.986 temperature=2.641 | | Etotal =234.871 grad(E)=0.266 E(BOND)=47.114 E(ANGL)=53.974 | | E(DIHE)=12.813 E(IMPR)=44.360 E(VDW )=122.789 E(ELEC)=235.921 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=5.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14243.692 E(kin)=8981.621 temperature=325.010 | | Etotal =-23225.313 grad(E)=27.732 E(BOND)=3160.793 E(ANGL)=2370.231 | | E(DIHE)=3894.354 E(IMPR)=475.266 E(VDW )=1531.261 E(ELEC)=-34751.832 | | E(HARM)=0.000 E(CDIH)=27.104 E(NCS )=0.000 E(NOE )=67.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.724 E(kin)=9001.648 temperature=325.735 | | Etotal =-23172.372 grad(E)=27.683 E(BOND)=3138.149 E(ANGL)=2329.359 | | E(DIHE)=3935.504 E(IMPR)=481.850 E(VDW )=1527.409 E(ELEC)=-34672.575 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=67.095 | | 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)=56.678 E(kin)=44.894 temperature=1.625 | | Etotal =66.717 grad(E)=0.131 E(BOND)=43.390 E(ANGL)=32.121 | | E(DIHE)=15.245 E(IMPR)=10.531 E(VDW )=41.939 E(ELEC)=38.540 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=2.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13933.730 E(kin)=9030.088 temperature=326.764 | | Etotal =-22963.818 grad(E)=27.862 E(BOND)=3162.255 E(ANGL)=2357.568 | | E(DIHE)=3932.634 E(IMPR)=509.848 E(VDW )=1487.566 E(ELEC)=-34505.276 | | E(HARM)=0.000 E(CDIH)=22.125 E(NCS )=0.000 E(NOE )=69.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.170 E(kin)=68.026 temperature=2.462 | | Etotal =244.964 grad(E)=0.262 E(BOND)=48.968 E(ANGL)=51.806 | | E(DIHE)=13.821 E(IMPR)=41.722 E(VDW )=106.918 E(ELEC)=227.147 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14258.043 E(kin)=8976.659 temperature=324.831 | | Etotal =-23234.702 grad(E)=27.721 E(BOND)=3153.140 E(ANGL)=2370.554 | | E(DIHE)=3925.732 E(IMPR)=476.748 E(VDW )=1608.226 E(ELEC)=-34862.028 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=75.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14245.125 E(kin)=8983.425 temperature=325.076 | | Etotal =-23228.550 grad(E)=27.614 E(BOND)=3139.229 E(ANGL)=2332.277 | | E(DIHE)=3914.202 E(IMPR)=493.813 E(VDW )=1581.252 E(ELEC)=-34780.533 | | E(HARM)=0.000 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=71.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.496 E(kin)=34.817 temperature=1.260 | | Etotal =40.239 grad(E)=0.112 E(BOND)=29.079 E(ANGL)=30.165 | | E(DIHE)=8.536 E(IMPR)=13.224 E(VDW )=31.671 E(ELEC)=36.788 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=5.653 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14011.579 E(kin)=9018.422 temperature=326.342 | | Etotal =-23030.001 grad(E)=27.800 E(BOND)=3156.499 E(ANGL)=2351.245 | | E(DIHE)=3928.026 E(IMPR)=505.839 E(VDW )=1510.987 E(ELEC)=-34574.090 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=69.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=286.210 E(kin)=64.668 temperature=2.340 | | Etotal =241.973 grad(E)=0.258 E(BOND)=45.927 E(ANGL)=48.583 | | E(DIHE)=15.006 E(IMPR)=37.383 E(VDW )=102.323 E(ELEC)=230.741 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=5.354 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.01421 -0.01619 0.00360 ang. mom. [amu A/ps] : 110335.63727 515464.79578 417662.35103 kin. ener. [Kcal/mol] : 0.26425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-14667.168 E(kin)=8360.040 temperature=302.518 | | Etotal =-23027.208 grad(E)=27.853 E(BOND)=3107.885 E(ANGL)=2436.673 | | E(DIHE)=3925.732 E(IMPR)=663.379 E(VDW )=1608.226 E(ELEC)=-34862.028 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=75.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1140127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15540.204 E(kin)=8334.083 temperature=301.579 | | Etotal =-23874.287 grad(E)=26.766 E(BOND)=3020.101 E(ANGL)=2186.418 | | E(DIHE)=3939.383 E(IMPR)=468.218 E(VDW )=1549.053 E(ELEC)=-35124.623 | | E(HARM)=0.000 E(CDIH)=20.223 E(NCS )=0.000 E(NOE )=66.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15194.444 E(kin)=8396.351 temperature=303.832 | | Etotal =-23590.795 grad(E)=27.073 E(BOND)=3053.392 E(ANGL)=2253.829 | | E(DIHE)=3933.376 E(IMPR)=508.451 E(VDW )=1480.980 E(ELEC)=-34911.227 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=70.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=258.251 E(kin)=51.626 temperature=1.868 | | Etotal =221.923 grad(E)=0.256 E(BOND)=54.713 E(ANGL)=58.344 | | E(DIHE)=9.841 E(IMPR)=38.467 E(VDW )=45.373 E(ELEC)=109.474 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=5.489 | | 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 1141290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15723.305 E(kin)=8365.092 temperature=302.701 | | Etotal =-24088.397 grad(E)=26.508 E(BOND)=2990.344 E(ANGL)=2124.867 | | E(DIHE)=3953.792 E(IMPR)=442.464 E(VDW )=1658.923 E(ELEC)=-35345.778 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=70.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15668.098 E(kin)=8312.886 temperature=300.811 | | Etotal =-23980.984 grad(E)=26.718 E(BOND)=3007.932 E(ANGL)=2199.862 | | E(DIHE)=3957.438 E(IMPR)=454.188 E(VDW )=1608.930 E(ELEC)=-35291.236 | | E(HARM)=0.000 E(CDIH)=20.018 E(NCS )=0.000 E(NOE )=61.884 | | 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)=60.976 E(kin)=34.818 temperature=1.260 | | Etotal =58.987 grad(E)=0.157 E(BOND)=38.097 E(ANGL)=31.599 | | E(DIHE)=11.369 E(IMPR)=18.644 E(VDW )=29.936 E(ELEC)=65.529 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=8.036 | | 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)=-15431.271 E(kin)=8354.618 temperature=302.322 | | Etotal =-23785.889 grad(E)=26.895 E(BOND)=3030.662 E(ANGL)=2226.845 | | E(DIHE)=3945.407 E(IMPR)=481.319 E(VDW )=1544.955 E(ELEC)=-35101.232 | | E(HARM)=0.000 E(CDIH)=20.049 E(NCS )=0.000 E(NOE )=66.104 | | 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 100 steps ----------------------- | E(kin)+E(total)=302.147 E(kin)=60.666 temperature=2.195 | | Etotal =253.824 grad(E)=0.277 E(BOND)=52.337 E(ANGL)=54.123 | | E(DIHE)=16.056 E(IMPR)=40.617 E(VDW )=74.634 E(ELEC)=210.335 | | E(HARM)=0.000 E(CDIH)=3.511 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 1142754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16050.064 E(kin)=8299.370 temperature=300.322 | | Etotal =-24349.435 grad(E)=26.345 E(BOND)=2993.830 E(ANGL)=2135.670 | | E(DIHE)=3915.188 E(IMPR)=449.911 E(VDW )=1694.736 E(ELEC)=-35623.191 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=68.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15868.768 E(kin)=8329.218 temperature=301.402 | | Etotal =-24197.987 grad(E)=26.581 E(BOND)=2998.856 E(ANGL)=2155.329 | | E(DIHE)=3941.291 E(IMPR)=447.121 E(VDW )=1665.827 E(ELEC)=-35500.193 | | E(HARM)=0.000 E(CDIH)=21.136 E(NCS )=0.000 E(NOE )=72.647 | | 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)=88.211 E(kin)=48.707 temperature=1.763 | | Etotal =105.560 grad(E)=0.225 E(BOND)=40.266 E(ANGL)=34.351 | | E(DIHE)=12.909 E(IMPR)=16.759 E(VDW )=17.233 E(ELEC)=85.062 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=4.682 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15577.103 E(kin)=8346.152 temperature=302.015 | | Etotal =-23923.255 grad(E)=26.791 E(BOND)=3020.060 E(ANGL)=2203.007 | | E(DIHE)=3944.035 E(IMPR)=469.920 E(VDW )=1585.246 E(ELEC)=-35234.219 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=68.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=325.561 E(kin)=58.204 temperature=2.106 | | Etotal =290.524 grad(E)=0.300 E(BOND)=50.905 E(ANGL)=59.015 | | E(DIHE)=15.204 E(IMPR)=38.123 E(VDW )=84.018 E(ELEC)=259.378 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1145484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16055.397 E(kin)=8262.187 temperature=298.977 | | Etotal =-24317.584 grad(E)=26.395 E(BOND)=3087.551 E(ANGL)=2145.313 | | E(DIHE)=3928.989 E(IMPR)=452.349 E(VDW )=1797.917 E(ELEC)=-35817.679 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=74.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16046.738 E(kin)=8290.657 temperature=300.007 | | Etotal =-24337.396 grad(E)=26.435 E(BOND)=2983.647 E(ANGL)=2150.246 | | E(DIHE)=3929.145 E(IMPR)=445.346 E(VDW )=1764.253 E(ELEC)=-35697.998 | | E(HARM)=0.000 E(CDIH)=21.427 E(NCS )=0.000 E(NOE )=66.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.485 E(kin)=41.120 temperature=1.488 | | Etotal =47.028 grad(E)=0.100 E(BOND)=41.221 E(ANGL)=34.097 | | E(DIHE)=7.020 E(IMPR)=13.986 E(VDW )=19.937 E(ELEC)=72.232 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=4.501 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15694.512 E(kin)=8332.278 temperature=301.513 | | Etotal =-24026.790 grad(E)=26.702 E(BOND)=3010.957 E(ANGL)=2189.817 | | E(DIHE)=3940.313 E(IMPR)=463.776 E(VDW )=1629.997 E(ELEC)=-35350.164 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=67.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=347.943 E(kin)=59.506 temperature=2.153 | | Etotal =309.862 grad(E)=0.306 E(BOND)=51.156 E(ANGL)=58.521 | | E(DIHE)=15.076 E(IMPR)=35.386 E(VDW )=106.780 E(ELEC)=303.466 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=7.130 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.02307 -0.02122 -0.02914 ang. mom. [amu A/ps] : 173307.48245-307570.98605 214966.04495 kin. ener. [Kcal/mol] : 1.01468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-16575.905 E(kin)=7579.188 temperature=274.262 | | Etotal =-24155.092 grad(E)=26.574 E(BOND)=3042.542 E(ANGL)=2209.766 | | E(DIHE)=3928.989 E(IMPR)=595.397 E(VDW )=1797.917 E(ELEC)=-35817.679 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=74.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1150051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17416.891 E(kin)=7688.266 temperature=278.209 | | Etotal =-25105.157 grad(E)=25.384 E(BOND)=2928.906 E(ANGL)=1959.439 | | E(DIHE)=3942.990 E(IMPR)=431.583 E(VDW )=1818.611 E(ELEC)=-36275.810 | | E(HARM)=0.000 E(CDIH)=17.134 E(NCS )=0.000 E(NOE )=71.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17048.962 E(kin)=7704.215 temperature=278.786 | | Etotal =-24753.178 grad(E)=25.878 E(BOND)=2895.875 E(ANGL)=2052.220 | | E(DIHE)=3926.915 E(IMPR)=453.322 E(VDW )=1745.122 E(ELEC)=-35910.897 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=64.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.235 E(kin)=55.431 temperature=2.006 | | Etotal =233.979 grad(E)=0.324 E(BOND)=51.707 E(ANGL)=49.385 | | E(DIHE)=6.399 E(IMPR)=37.709 E(VDW )=43.017 E(ELEC)=136.505 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=10.048 | | 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 1151135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17565.373 E(kin)=7612.953 temperature=275.484 | | Etotal =-25178.326 grad(E)=25.447 E(BOND)=2898.708 E(ANGL)=2002.388 | | E(DIHE)=3948.166 E(IMPR)=378.598 E(VDW )=1874.679 E(ELEC)=-36351.470 | | E(HARM)=0.000 E(CDIH)=14.770 E(NCS )=0.000 E(NOE )=55.834 | | 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)=-17536.849 E(kin)=7616.604 temperature=275.616 | | Etotal =-25153.453 grad(E)=25.463 E(BOND)=2849.207 E(ANGL)=1992.399 | | E(DIHE)=3954.732 E(IMPR)=405.980 E(VDW )=1837.464 E(ELEC)=-36288.104 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=75.008 | | 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)=56.116 E(kin)=41.029 temperature=1.485 | | Etotal =55.876 grad(E)=0.141 E(BOND)=48.600 E(ANGL)=39.340 | | E(DIHE)=7.445 E(IMPR)=15.948 E(VDW )=21.823 E(ELEC)=50.347 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17292.906 E(kin)=7660.410 temperature=277.201 | | Etotal =-24953.316 grad(E)=25.671 E(BOND)=2872.541 E(ANGL)=2022.309 | | E(DIHE)=3940.824 E(IMPR)=429.651 E(VDW )=1791.293 E(ELEC)=-36099.500 | | E(HARM)=0.000 E(CDIH)=19.761 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=305.615 E(kin)=65.551 temperature=2.372 | | Etotal =262.658 grad(E)=0.325 E(BOND)=55.337 E(ANGL)=53.739 | | E(DIHE)=15.545 E(IMPR)=37.396 E(VDW )=57.403 E(ELEC)=214.838 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=10.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17603.115 E(kin)=7634.637 temperature=276.268 | | Etotal =-25237.753 grad(E)=25.037 E(BOND)=2782.415 E(ANGL)=2039.950 | | E(DIHE)=3912.656 E(IMPR)=423.650 E(VDW )=1874.897 E(ELEC)=-36359.853 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=71.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17581.272 E(kin)=7603.571 temperature=275.144 | | Etotal =-25184.844 grad(E)=25.423 E(BOND)=2848.692 E(ANGL)=1989.770 | | E(DIHE)=3936.750 E(IMPR)=421.330 E(VDW )=1865.541 E(ELEC)=-36334.578 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=68.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.244 E(kin)=39.233 temperature=1.420 | | Etotal =42.681 grad(E)=0.129 E(BOND)=39.646 E(ANGL)=29.098 | | E(DIHE)=14.280 E(IMPR)=15.966 E(VDW )=30.864 E(ELEC)=37.982 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=5.811 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17389.028 E(kin)=7641.464 temperature=276.515 | | Etotal =-25030.492 grad(E)=25.588 E(BOND)=2864.591 E(ANGL)=2011.463 | | E(DIHE)=3939.466 E(IMPR)=426.877 E(VDW )=1816.042 E(ELEC)=-36177.860 | | E(HARM)=0.000 E(CDIH)=19.470 E(NCS )=0.000 E(NOE )=69.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.448 E(kin)=63.997 temperature=2.316 | | Etotal =241.893 grad(E)=0.299 E(BOND)=51.883 E(ANGL)=49.425 | | E(DIHE)=15.256 E(IMPR)=32.135 E(VDW )=61.150 E(ELEC)=208.642 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=9.129 | | 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 1157164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17710.499 E(kin)=7688.976 temperature=278.235 | | Etotal =-25399.475 grad(E)=25.160 E(BOND)=2819.432 E(ANGL)=1951.263 | | E(DIHE)=3910.837 E(IMPR)=442.229 E(VDW )=1901.869 E(ELEC)=-36521.587 | | E(HARM)=0.000 E(CDIH)=23.824 E(NCS )=0.000 E(NOE )=72.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17636.189 E(kin)=7615.325 temperature=275.569 | | Etotal =-25251.514 grad(E)=25.385 E(BOND)=2848.414 E(ANGL)=2008.537 | | E(DIHE)=3908.071 E(IMPR)=439.992 E(VDW )=1883.619 E(ELEC)=-36427.348 | | E(HARM)=0.000 E(CDIH)=18.995 E(NCS )=0.000 E(NOE )=68.205 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.390 E(kin)=49.118 temperature=1.777 | | Etotal =62.097 grad(E)=0.152 E(BOND)=45.194 E(ANGL)=31.856 | | E(DIHE)=7.848 E(IMPR)=16.017 E(VDW )=12.502 E(ELEC)=63.050 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17450.818 E(kin)=7634.929 temperature=276.279 | | Etotal =-25085.747 grad(E)=25.537 E(BOND)=2860.547 E(ANGL)=2010.732 | | E(DIHE)=3931.617 E(IMPR)=430.156 E(VDW )=1832.936 E(ELEC)=-36240.232 | | E(HARM)=0.000 E(CDIH)=19.351 E(NCS )=0.000 E(NOE )=69.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.072 E(kin)=61.668 temperature=2.232 | | Etotal =232.396 grad(E)=0.284 E(BOND)=50.779 E(ANGL)=45.688 | | E(DIHE)=19.359 E(IMPR)=29.511 E(VDW )=60.826 E(ELEC)=212.869 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.02408 -0.02845 -0.01720 ang. mom. [amu A/ps] : 11919.92302-299925.44058 167221.65206 kin. ener. [Kcal/mol] : 0.93357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-18388.059 E(kin)=6853.846 temperature=248.014 | | Etotal =-25241.904 grad(E)=25.571 E(BOND)=2781.585 E(ANGL)=2010.208 | | E(DIHE)=3910.837 E(IMPR)=578.702 E(VDW )=1901.869 E(ELEC)=-36521.587 | | E(HARM)=0.000 E(CDIH)=23.824 E(NCS )=0.000 E(NOE )=72.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19034.559 E(kin)=6938.887 temperature=251.092 | | Etotal =-25973.446 grad(E)=24.662 E(BOND)=2702.312 E(ANGL)=1923.917 | | E(DIHE)=3917.174 E(IMPR)=438.183 E(VDW )=1855.633 E(ELEC)=-36896.853 | | E(HARM)=0.000 E(CDIH)=21.956 E(NCS )=0.000 E(NOE )=64.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18772.950 E(kin)=6989.374 temperature=252.919 | | Etotal =-25762.324 grad(E)=24.825 E(BOND)=2727.321 E(ANGL)=1896.538 | | E(DIHE)=3915.798 E(IMPR)=432.813 E(VDW )=1844.105 E(ELEC)=-36662.237 | | E(HARM)=0.000 E(CDIH)=18.064 E(NCS )=0.000 E(NOE )=65.275 | | 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)=203.974 E(kin)=50.302 temperature=1.820 | | Etotal =180.582 grad(E)=0.267 E(BOND)=49.562 E(ANGL)=32.760 | | E(DIHE)=6.718 E(IMPR)=29.823 E(VDW )=43.763 E(ELEC)=143.471 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=3.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19286.863 E(kin)=6913.979 temperature=250.190 | | Etotal =-26200.842 grad(E)=24.371 E(BOND)=2738.668 E(ANGL)=1819.809 | | E(DIHE)=3937.610 E(IMPR)=387.045 E(VDW )=2050.691 E(ELEC)=-37221.973 | | E(HARM)=0.000 E(CDIH)=24.095 E(NCS )=0.000 E(NOE )=63.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19180.021 E(kin)=6938.649 temperature=251.083 | | Etotal =-26118.670 grad(E)=24.480 E(BOND)=2692.764 E(ANGL)=1814.558 | | E(DIHE)=3935.537 E(IMPR)=395.969 E(VDW )=1981.134 E(ELEC)=-37027.402 | | E(HARM)=0.000 E(CDIH)=21.914 E(NCS )=0.000 E(NOE )=66.856 | | 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)=71.572 E(kin)=32.150 temperature=1.163 | | Etotal =70.568 grad(E)=0.165 E(BOND)=40.771 E(ANGL)=34.783 | | E(DIHE)=8.635 E(IMPR)=17.358 E(VDW )=64.336 E(ELEC)=98.059 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=6.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18976.486 E(kin)=6964.011 temperature=252.001 | | Etotal =-25940.497 grad(E)=24.653 E(BOND)=2710.043 E(ANGL)=1855.548 | | E(DIHE)=3925.668 E(IMPR)=414.391 E(VDW )=1912.619 E(ELEC)=-36844.819 | | E(HARM)=0.000 E(CDIH)=19.989 E(NCS )=0.000 E(NOE )=66.065 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.540 E(kin)=49.246 temperature=1.782 | | Etotal =224.812 grad(E)=0.281 E(BOND)=48.558 E(ANGL)=53.120 | | E(DIHE)=12.540 E(IMPR)=30.574 E(VDW )=87.872 E(ELEC)=220.082 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=4.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19347.889 E(kin)=6962.935 temperature=251.962 | | Etotal =-26310.824 grad(E)=24.106 E(BOND)=2654.277 E(ANGL)=1819.394 | | E(DIHE)=3919.555 E(IMPR)=390.972 E(VDW )=1906.235 E(ELEC)=-37097.787 | | E(HARM)=0.000 E(CDIH)=28.129 E(NCS )=0.000 E(NOE )=68.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19343.395 E(kin)=6916.126 temperature=250.268 | | Etotal =-26259.521 grad(E)=24.325 E(BOND)=2686.469 E(ANGL)=1811.799 | | E(DIHE)=3932.586 E(IMPR)=386.713 E(VDW )=1993.725 E(ELEC)=-37162.876 | | E(HARM)=0.000 E(CDIH)=21.829 E(NCS )=0.000 E(NOE )=70.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.813 E(kin)=27.332 temperature=0.989 | | Etotal =31.340 grad(E)=0.138 E(BOND)=39.898 E(ANGL)=26.393 | | E(DIHE)=10.400 E(IMPR)=10.845 E(VDW )=38.385 E(ELEC)=55.926 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19098.789 E(kin)=6948.050 temperature=251.423 | | Etotal =-26046.838 grad(E)=24.543 E(BOND)=2702.185 E(ANGL)=1840.965 | | E(DIHE)=3927.974 E(IMPR)=405.165 E(VDW )=1939.654 E(ELEC)=-36950.838 | | E(HARM)=0.000 E(CDIH)=20.602 E(NCS )=0.000 E(NOE )=67.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.798 E(kin)=48.738 temperature=1.764 | | Etotal =237.987 grad(E)=0.288 E(BOND)=47.181 E(ANGL)=50.385 | | E(DIHE)=12.309 E(IMPR)=28.855 E(VDW )=84.265 E(ELEC)=236.248 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1165104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19426.350 E(kin)=6886.594 temperature=249.199 | | Etotal =-26312.944 grad(E)=24.510 E(BOND)=2745.381 E(ANGL)=1791.300 | | E(DIHE)=3921.190 E(IMPR)=404.126 E(VDW )=2048.929 E(ELEC)=-37320.789 | | E(HARM)=0.000 E(CDIH)=28.330 E(NCS )=0.000 E(NOE )=68.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19403.657 E(kin)=6918.820 temperature=250.366 | | Etotal =-26322.477 grad(E)=24.294 E(BOND)=2687.953 E(ANGL)=1809.827 | | E(DIHE)=3919.521 E(IMPR)=393.873 E(VDW )=2003.380 E(ELEC)=-37229.409 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=72.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.492 E(kin)=29.821 temperature=1.079 | | Etotal =33.481 grad(E)=0.166 E(BOND)=40.786 E(ANGL)=28.541 | | E(DIHE)=5.394 E(IMPR)=14.463 E(VDW )=61.167 E(ELEC)=100.207 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=3.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19175.006 E(kin)=6940.742 temperature=251.159 | | Etotal =-26115.748 grad(E)=24.481 E(BOND)=2698.627 E(ANGL)=1833.181 | | E(DIHE)=3925.861 E(IMPR)=402.342 E(VDW )=1955.586 E(ELEC)=-37020.481 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=68.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.377 E(kin)=46.519 temperature=1.683 | | Etotal =238.756 grad(E)=0.284 E(BOND)=46.080 E(ANGL)=47.848 | | E(DIHE)=11.589 E(IMPR)=26.470 E(VDW )=83.798 E(ELEC)=242.736 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=5.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.02029 -0.03087 0.01249 ang. mom. [amu A/ps] : 333259.26219 126601.74819-129536.58705 kin. ener. [Kcal/mol] : 0.84238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-19899.768 E(kin)=6269.597 temperature=226.873 | | Etotal =-26169.365 grad(E)=25.079 E(BOND)=2708.496 E(ANGL)=1845.313 | | E(DIHE)=3921.190 E(IMPR)=530.577 E(VDW )=2048.929 E(ELEC)=-37320.789 | | E(HARM)=0.000 E(CDIH)=28.330 E(NCS )=0.000 E(NOE )=68.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20773.704 E(kin)=6269.092 temperature=226.854 | | Etotal =-27042.796 grad(E)=23.414 E(BOND)=2555.748 E(ANGL)=1672.696 | | E(DIHE)=3925.233 E(IMPR)=355.081 E(VDW )=2105.999 E(ELEC)=-37741.051 | | E(HARM)=0.000 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=66.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20418.777 E(kin)=6323.120 temperature=228.809 | | Etotal =-26741.897 grad(E)=23.899 E(BOND)=2585.899 E(ANGL)=1720.925 | | E(DIHE)=3919.956 E(IMPR)=389.057 E(VDW )=2046.677 E(ELEC)=-37495.868 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=68.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=250.154 E(kin)=51.474 temperature=1.863 | | Etotal =218.125 grad(E)=0.319 E(BOND)=48.872 E(ANGL)=49.727 | | E(DIHE)=6.368 E(IMPR)=28.106 E(VDW )=24.009 E(ELEC)=146.979 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=3.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1169878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20991.706 E(kin)=6234.347 temperature=225.597 | | Etotal =-27226.052 grad(E)=23.361 E(BOND)=2614.037 E(ANGL)=1663.721 | | E(DIHE)=3931.076 E(IMPR)=338.282 E(VDW )=2193.178 E(ELEC)=-38040.044 | | E(HARM)=0.000 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=53.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20889.139 E(kin)=6244.287 temperature=225.957 | | Etotal =-27133.427 grad(E)=23.459 E(BOND)=2541.544 E(ANGL)=1663.712 | | E(DIHE)=3929.032 E(IMPR)=371.088 E(VDW )=2150.606 E(ELEC)=-37875.116 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=65.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.606 E(kin)=34.778 temperature=1.258 | | Etotal =86.408 grad(E)=0.147 E(BOND)=30.684 E(ANGL)=33.114 | | E(DIHE)=9.220 E(IMPR)=11.690 E(VDW )=25.586 E(ELEC)=90.964 | | E(HARM)=0.000 E(CDIH)=2.676 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 100 steps ----------------------------- | E(kin)+E(total)=-20653.958 E(kin)=6283.704 temperature=227.383 | | Etotal =-26937.662 grad(E)=23.679 E(BOND)=2563.721 E(ANGL)=1692.319 | | E(DIHE)=3924.494 E(IMPR)=380.072 E(VDW )=2098.641 E(ELEC)=-37685.492 | | E(HARM)=0.000 E(CDIH)=21.381 E(NCS )=0.000 E(NOE )=67.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=299.881 E(kin)=59.019 temperature=2.136 | | Etotal =256.606 grad(E)=0.332 E(BOND)=46.442 E(ANGL)=51.020 | | E(DIHE)=9.131 E(IMPR)=23.325 E(VDW )=57.583 E(ELEC)=225.601 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21096.035 E(kin)=6243.866 temperature=225.942 | | Etotal =-27339.900 grad(E)=23.381 E(BOND)=2554.130 E(ANGL)=1720.588 | | E(DIHE)=3899.778 E(IMPR)=371.700 E(VDW )=2154.050 E(ELEC)=-38129.851 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=72.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21081.756 E(kin)=6230.500 temperature=225.458 | | Etotal =-27312.255 grad(E)=23.281 E(BOND)=2530.271 E(ANGL)=1660.747 | | E(DIHE)=3911.119 E(IMPR)=366.240 E(VDW )=2170.198 E(ELEC)=-38034.397 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=63.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.259 E(kin)=32.666 temperature=1.182 | | Etotal =39.451 grad(E)=0.136 E(BOND)=42.714 E(ANGL)=24.569 | | E(DIHE)=10.220 E(IMPR)=10.875 E(VDW )=42.135 E(ELEC)=51.161 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=7.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20796.557 E(kin)=6265.969 temperature=226.741 | | Etotal =-27062.527 grad(E)=23.547 E(BOND)=2552.571 E(ANGL)=1681.795 | | E(DIHE)=3920.036 E(IMPR)=375.462 E(VDW )=2122.494 E(ELEC)=-37801.793 | | E(HARM)=0.000 E(CDIH)=20.999 E(NCS )=0.000 E(NOE )=65.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=318.018 E(kin)=57.505 temperature=2.081 | | Etotal =274.952 grad(E)=0.339 E(BOND)=47.903 E(ANGL)=46.455 | | E(DIHE)=11.409 E(IMPR)=21.086 E(VDW )=62.771 E(ELEC)=248.707 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=6.151 | | 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 1176439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21231.840 E(kin)=6194.294 temperature=224.148 | | Etotal =-27426.134 grad(E)=22.954 E(BOND)=2514.861 E(ANGL)=1710.367 | | E(DIHE)=3915.072 E(IMPR)=336.955 E(VDW )=2226.700 E(ELEC)=-38213.310 | | E(HARM)=0.000 E(CDIH)=20.175 E(NCS )=0.000 E(NOE )=63.045 | | 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)=-21205.786 E(kin)=6232.456 temperature=225.529 | | Etotal =-27438.242 grad(E)=23.169 E(BOND)=2517.390 E(ANGL)=1666.537 | | E(DIHE)=3907.691 E(IMPR)=365.160 E(VDW )=2195.391 E(ELEC)=-38171.329 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=62.095 | | 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)=38.457 E(kin)=31.586 temperature=1.143 | | Etotal =29.312 grad(E)=0.117 E(BOND)=41.526 E(ANGL)=20.138 | | E(DIHE)=8.007 E(IMPR)=9.642 E(VDW )=26.960 E(ELEC)=49.544 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20898.865 E(kin)=6257.591 temperature=226.438 | | Etotal =-27156.455 grad(E)=23.452 E(BOND)=2543.776 E(ANGL)=1677.980 | | E(DIHE)=3916.950 E(IMPR)=372.886 E(VDW )=2140.718 E(ELEC)=-37894.177 | | E(HARM)=0.000 E(CDIH)=20.455 E(NCS )=0.000 E(NOE )=64.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=328.057 E(kin)=54.223 temperature=1.962 | | Etotal =288.759 grad(E)=0.341 E(BOND)=48.828 E(ANGL)=41.995 | | E(DIHE)=11.926 E(IMPR)=19.406 E(VDW )=64.290 E(ELEC)=269.461 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.00205 -0.00381 -0.01120 ang. mom. [amu A/ps] :-267564.92179 183322.66395-571612.51760 kin. ener. [Kcal/mol] : 0.07991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-21846.800 E(kin)=5531.004 temperature=200.146 | | Etotal =-27377.804 grad(E)=23.064 E(BOND)=2482.527 E(ANGL)=1765.926 | | E(DIHE)=3915.072 E(IMPR)=362.062 E(VDW )=2226.700 E(ELEC)=-38213.310 | | E(HARM)=0.000 E(CDIH)=20.175 E(NCS )=0.000 E(NOE )=63.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22509.370 E(kin)=5601.092 temperature=202.682 | | Etotal =-28110.463 grad(E)=22.016 E(BOND)=2401.954 E(ANGL)=1506.631 | | E(DIHE)=3906.438 E(IMPR)=347.456 E(VDW )=2192.720 E(ELEC)=-38549.203 | | E(HARM)=0.000 E(CDIH)=14.876 E(NCS )=0.000 E(NOE )=68.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22252.203 E(kin)=5609.209 temperature=202.976 | | Etotal =-27861.411 grad(E)=22.284 E(BOND)=2412.737 E(ANGL)=1569.557 | | E(DIHE)=3912.197 E(IMPR)=346.541 E(VDW )=2209.202 E(ELEC)=-38391.553 | | E(HARM)=0.000 E(CDIH)=19.068 E(NCS )=0.000 E(NOE )=60.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.204 E(kin)=46.169 temperature=1.671 | | Etotal =177.160 grad(E)=0.245 E(BOND)=42.921 E(ANGL)=44.988 | | E(DIHE)=4.743 E(IMPR)=10.246 E(VDW )=17.358 E(ELEC)=110.908 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=6.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22731.670 E(kin)=5502.375 temperature=199.110 | | Etotal =-28234.045 grad(E)=21.923 E(BOND)=2443.852 E(ANGL)=1518.624 | | E(DIHE)=3919.142 E(IMPR)=316.539 E(VDW )=2366.532 E(ELEC)=-38875.366 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=56.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22650.951 E(kin)=5552.208 temperature=200.913 | | Etotal =-28203.159 grad(E)=21.892 E(BOND)=2383.794 E(ANGL)=1505.093 | | E(DIHE)=3916.260 E(IMPR)=332.445 E(VDW )=2271.666 E(ELEC)=-38691.210 | | E(HARM)=0.000 E(CDIH)=17.579 E(NCS )=0.000 E(NOE )=61.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.459 E(kin)=28.020 temperature=1.014 | | Etotal =54.362 grad(E)=0.104 E(BOND)=34.796 E(ANGL)=21.301 | | E(DIHE)=5.083 E(IMPR)=12.246 E(VDW )=44.173 E(ELEC)=79.724 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=5.993 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22451.577 E(kin)=5580.708 temperature=201.944 | | Etotal =-28032.285 grad(E)=22.088 E(BOND)=2398.266 E(ANGL)=1537.325 | | E(DIHE)=3914.228 E(IMPR)=339.493 E(VDW )=2240.434 E(ELEC)=-38541.381 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=61.027 | | 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)=250.264 E(kin)=47.651 temperature=1.724 | | Etotal =215.333 grad(E)=0.272 E(BOND)=41.664 E(ANGL)=47.726 | | E(DIHE)=5.319 E(IMPR)=13.309 E(VDW )=45.845 E(ELEC)=178.261 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22764.052 E(kin)=5582.482 temperature=202.009 | | Etotal =-28346.534 grad(E)=21.763 E(BOND)=2382.253 E(ANGL)=1510.079 | | E(DIHE)=3900.513 E(IMPR)=317.011 E(VDW )=2416.016 E(ELEC)=-38947.432 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=59.366 | | 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)=-22747.830 E(kin)=5532.585 temperature=200.203 | | Etotal =-28280.415 grad(E)=21.810 E(BOND)=2381.199 E(ANGL)=1500.706 | | E(DIHE)=3910.385 E(IMPR)=323.423 E(VDW )=2386.225 E(ELEC)=-38861.242 | | E(HARM)=0.000 E(CDIH)=16.807 E(NCS )=0.000 E(NOE )=62.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.056 E(kin)=37.083 temperature=1.342 | | Etotal =40.814 grad(E)=0.132 E(BOND)=29.375 E(ANGL)=15.780 | | E(DIHE)=6.003 E(IMPR)=8.583 E(VDW )=18.988 E(ELEC)=48.305 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=7.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22550.328 E(kin)=5564.667 temperature=201.364 | | Etotal =-28114.995 grad(E)=21.996 E(BOND)=2392.577 E(ANGL)=1525.119 | | E(DIHE)=3912.947 E(IMPR)=334.136 E(VDW )=2289.031 E(ELEC)=-38648.002 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=61.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.831 E(kin)=49.867 temperature=1.805 | | Etotal =212.484 grad(E)=0.269 E(BOND)=38.854 E(ANGL)=43.583 | | E(DIHE)=5.844 E(IMPR)=14.143 E(VDW )=79.023 E(ELEC)=211.419 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22883.136 E(kin)=5524.377 temperature=199.906 | | Etotal =-28407.512 grad(E)=21.818 E(BOND)=2424.709 E(ANGL)=1493.115 | | E(DIHE)=3886.089 E(IMPR)=324.582 E(VDW )=2474.326 E(ELEC)=-39092.718 | | E(HARM)=0.000 E(CDIH)=24.381 E(NCS )=0.000 E(NOE )=58.004 | | 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)=-22827.677 E(kin)=5540.170 temperature=200.477 | | Etotal =-28367.847 grad(E)=21.772 E(BOND)=2374.052 E(ANGL)=1494.526 | | E(DIHE)=3893.915 E(IMPR)=321.838 E(VDW )=2436.595 E(ELEC)=-38975.546 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=66.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.760 E(kin)=16.811 temperature=0.608 | | Etotal =36.581 grad(E)=0.086 E(BOND)=31.176 E(ANGL)=14.434 | | E(DIHE)=7.276 E(IMPR)=9.245 E(VDW )=12.825 E(ELEC)=40.659 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.827 | | 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)=-22619.665 E(kin)=5558.543 temperature=201.142 | | Etotal =-28178.208 grad(E)=21.940 E(BOND)=2387.946 E(ANGL)=1517.471 | | E(DIHE)=3908.189 E(IMPR)=331.062 E(VDW )=2325.922 E(ELEC)=-38729.888 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=62.658 | | 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)=246.489 E(kin)=45.258 temperature=1.638 | | Etotal =214.905 grad(E)=0.256 E(BOND)=37.941 E(ANGL)=40.647 | | E(DIHE)=10.333 E(IMPR)=14.133 E(VDW )=93.848 E(ELEC)=232.493 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=6.722 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.01871 -0.00266 0.00329 ang. mom. [amu A/ps] : -22589.81616-297118.59170-218766.85103 kin. ener. [Kcal/mol] : 0.20394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-23580.842 E(kin)=4796.880 temperature=173.581 | | Etotal =-28377.722 grad(E)=21.880 E(BOND)=2393.041 E(ANGL)=1542.134 | | E(DIHE)=3886.089 E(IMPR)=337.021 E(VDW )=2474.326 E(ELEC)=-39092.718 | | E(HARM)=0.000 E(CDIH)=24.381 E(NCS )=0.000 E(NOE )=58.004 | | 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 1191983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24238.928 E(kin)=4922.119 temperature=178.113 | | Etotal =-29161.048 grad(E)=20.559 E(BOND)=2209.230 E(ANGL)=1330.705 | | E(DIHE)=3916.578 E(IMPR)=296.817 E(VDW )=2434.361 E(ELEC)=-39412.967 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=49.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23951.896 E(kin)=4918.203 temperature=177.971 | | Etotal =-28870.099 grad(E)=21.122 E(BOND)=2282.969 E(ANGL)=1393.258 | | E(DIHE)=3903.578 E(IMPR)=310.455 E(VDW )=2428.405 E(ELEC)=-39266.967 | | E(HARM)=0.000 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=60.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.179 E(kin)=40.495 temperature=1.465 | | Etotal =192.421 grad(E)=0.249 E(BOND)=46.027 E(ANGL)=38.043 | | E(DIHE)=8.869 E(IMPR)=11.100 E(VDW )=21.226 E(ELEC)=135.851 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=6.303 | | 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 1193164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24404.321 E(kin)=4765.010 temperature=172.427 | | Etotal =-29169.331 grad(E)=20.885 E(BOND)=2289.450 E(ANGL)=1326.015 | | E(DIHE)=3896.383 E(IMPR)=301.792 E(VDW )=2493.945 E(ELEC)=-39556.950 | | E(HARM)=0.000 E(CDIH)=16.736 E(NCS )=0.000 E(NOE )=63.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24305.061 E(kin)=4853.610 temperature=175.634 | | Etotal =-29158.670 grad(E)=20.753 E(BOND)=2252.006 E(ANGL)=1350.610 | | E(DIHE)=3898.534 E(IMPR)=298.607 E(VDW )=2477.223 E(ELEC)=-39505.704 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=54.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.440 E(kin)=37.564 temperature=1.359 | | Etotal =63.953 grad(E)=0.134 E(BOND)=40.931 E(ANGL)=17.765 | | E(DIHE)=6.379 E(IMPR)=7.788 E(VDW )=30.703 E(ELEC)=83.670 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24128.478 E(kin)=4885.906 temperature=176.802 | | Etotal =-29014.385 grad(E)=20.938 E(BOND)=2267.487 E(ANGL)=1371.934 | | E(DIHE)=3901.056 E(IMPR)=304.531 E(VDW )=2452.814 E(ELEC)=-39386.336 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=57.592 | | 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 100 steps ----------------------- | E(kin)+E(total)=232.984 E(kin)=50.681 temperature=1.834 | | Etotal =203.411 grad(E)=0.272 E(BOND)=46.223 E(ANGL)=36.553 | | E(DIHE)=8.126 E(IMPR)=11.271 E(VDW )=35.950 E(ELEC)=164.247 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24378.791 E(kin)=4837.417 temperature=175.048 | | Etotal =-29216.209 grad(E)=20.815 E(BOND)=2276.090 E(ANGL)=1334.189 | | E(DIHE)=3891.811 E(IMPR)=316.076 E(VDW )=2584.182 E(ELEC)=-39697.537 | | E(HARM)=0.000 E(CDIH)=19.218 E(NCS )=0.000 E(NOE )=59.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24393.139 E(kin)=4834.867 temperature=174.955 | | Etotal =-29228.006 grad(E)=20.659 E(BOND)=2237.172 E(ANGL)=1333.973 | | E(DIHE)=3897.747 E(IMPR)=299.819 E(VDW )=2534.197 E(ELEC)=-39611.286 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=63.273 | | 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)=11.308 E(kin)=25.513 temperature=0.923 | | Etotal =26.610 grad(E)=0.135 E(BOND)=36.070 E(ANGL)=14.617 | | E(DIHE)=4.126 E(IMPR)=6.751 E(VDW )=37.394 E(ELEC)=53.609 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=4.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24216.699 E(kin)=4868.893 temperature=176.187 | | Etotal =-29085.592 grad(E)=20.845 E(BOND)=2257.382 E(ANGL)=1359.280 | | E(DIHE)=3899.953 E(IMPR)=302.960 E(VDW )=2479.942 E(ELEC)=-39461.319 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=59.486 | | 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 150 steps ----------------------- | E(kin)+E(total)=227.587 E(kin)=50.082 temperature=1.812 | | Etotal =194.836 grad(E)=0.270 E(BOND)=45.413 E(ANGL)=35.808 | | E(DIHE)=7.220 E(IMPR)=10.238 E(VDW )=52.911 E(ELEC)=173.746 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24356.659 E(kin)=4832.243 temperature=174.860 | | Etotal =-29188.902 grad(E)=20.746 E(BOND)=2299.537 E(ANGL)=1364.951 | | E(DIHE)=3886.592 E(IMPR)=310.132 E(VDW )=2563.528 E(ELEC)=-39699.613 | | E(HARM)=0.000 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=64.506 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24402.641 E(kin)=4832.922 temperature=174.885 | | Etotal =-29235.563 grad(E)=20.648 E(BOND)=2242.262 E(ANGL)=1352.541 | | E(DIHE)=3899.791 E(IMPR)=306.971 E(VDW )=2557.675 E(ELEC)=-39673.563 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=59.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.607 E(kin)=21.262 temperature=0.769 | | Etotal =32.370 grad(E)=0.113 E(BOND)=32.131 E(ANGL)=26.338 | | E(DIHE)=5.323 E(IMPR)=6.846 E(VDW )=28.855 E(ELEC)=55.786 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24263.184 E(kin)=4859.900 temperature=175.861 | | Etotal =-29123.085 grad(E)=20.795 E(BOND)=2253.602 E(ANGL)=1357.595 | | E(DIHE)=3899.913 E(IMPR)=303.963 E(VDW )=2499.375 E(ELEC)=-39514.380 | | E(HARM)=0.000 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=59.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.182 E(kin)=47.295 temperature=1.711 | | Etotal =181.521 grad(E)=0.255 E(BOND)=42.985 E(ANGL)=33.817 | | E(DIHE)=6.796 E(IMPR)=9.661 E(VDW )=58.658 E(ELEC)=178.508 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.00472 -0.01156 0.01036 ang. mom. [amu A/ps] : 79732.75685 -86460.28707 127833.09746 kin. ener. [Kcal/mol] : 0.14587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-24967.753 E(kin)=4177.819 temperature=151.179 | | Etotal =-29145.571 grad(E)=20.881 E(BOND)=2283.959 E(ANGL)=1412.222 | | E(DIHE)=3886.592 E(IMPR)=321.771 E(VDW )=2563.528 E(ELEC)=-39699.613 | | E(HARM)=0.000 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=64.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1199177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25830.214 E(kin)=4174.006 temperature=151.041 | | Etotal =-30004.220 grad(E)=19.376 E(BOND)=2144.718 E(ANGL)=1195.096 | | E(DIHE)=3886.729 E(IMPR)=287.226 E(VDW )=2554.592 E(ELEC)=-40146.934 | | E(HARM)=0.000 E(CDIH)=16.692 E(NCS )=0.000 E(NOE )=57.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25500.135 E(kin)=4249.861 temperature=153.786 | | Etotal =-29749.996 grad(E)=19.803 E(BOND)=2118.376 E(ANGL)=1259.814 | | E(DIHE)=3888.855 E(IMPR)=293.521 E(VDW )=2497.589 E(ELEC)=-39887.319 | | E(HARM)=0.000 E(CDIH)=16.828 E(NCS )=0.000 E(NOE )=62.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=270.773 E(kin)=55.677 temperature=2.015 | | Etotal =230.366 grad(E)=0.342 E(BOND)=42.797 E(ANGL)=47.310 | | E(DIHE)=5.966 E(IMPR)=8.339 E(VDW )=29.834 E(ELEC)=162.942 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=3.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1199999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25966.711 E(kin)=4181.918 temperature=151.328 | | Etotal =-30148.630 grad(E)=19.204 E(BOND)=2110.301 E(ANGL)=1163.712 | | E(DIHE)=3890.084 E(IMPR)=277.760 E(VDW )=2666.788 E(ELEC)=-40331.856 | | E(HARM)=0.000 E(CDIH)=16.021 E(NCS )=0.000 E(NOE )=58.561 | | 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)=-25880.001 E(kin)=4162.092 temperature=150.610 | | Etotal =-30042.093 grad(E)=19.369 E(BOND)=2085.233 E(ANGL)=1206.190 | | E(DIHE)=3892.936 E(IMPR)=276.301 E(VDW )=2628.638 E(ELEC)=-40204.347 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=56.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.694 E(kin)=20.929 temperature=0.757 | | Etotal =49.527 grad(E)=0.104 E(BOND)=41.044 E(ANGL)=13.549 | | E(DIHE)=3.416 E(IMPR)=7.434 E(VDW )=24.910 E(ELEC)=75.989 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=1.893 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-25690.068 E(kin)=4205.977 temperature=152.198 | | Etotal =-29896.045 grad(E)=19.586 E(BOND)=2101.804 E(ANGL)=1233.002 | | E(DIHE)=3890.895 E(IMPR)=284.911 E(VDW )=2563.113 E(ELEC)=-40045.833 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=59.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=270.937 E(kin)=60.785 temperature=2.200 | | Etotal =221.565 grad(E)=0.333 E(BOND)=45.085 E(ANGL)=43.929 | | E(DIHE)=5.272 E(IMPR)=11.685 E(VDW )=71.055 E(ELEC)=203.197 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26012.591 E(kin)=4145.304 temperature=150.003 | | Etotal =-30157.895 grad(E)=19.181 E(BOND)=2081.903 E(ANGL)=1185.310 | | E(DIHE)=3894.681 E(IMPR)=277.406 E(VDW )=2703.875 E(ELEC)=-40372.382 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=56.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26017.675 E(kin)=4149.653 temperature=150.160 | | Etotal =-30167.329 grad(E)=19.205 E(BOND)=2079.470 E(ANGL)=1200.953 | | E(DIHE)=3888.414 E(IMPR)=276.691 E(VDW )=2727.395 E(ELEC)=-40413.910 | | E(HARM)=0.000 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=55.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.275 E(kin)=18.305 temperature=0.662 | | Etotal =16.240 grad(E)=0.082 E(BOND)=44.395 E(ANGL)=14.606 | | E(DIHE)=4.197 E(IMPR)=9.279 E(VDW )=30.388 E(ELEC)=51.004 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25799.271 E(kin)=4187.202 temperature=151.519 | | Etotal =-29986.473 grad(E)=19.459 E(BOND)=2094.360 E(ANGL)=1222.319 | | E(DIHE)=3890.068 E(IMPR)=282.171 E(VDW )=2617.874 E(ELEC)=-40168.525 | | E(HARM)=0.000 E(CDIH)=17.205 E(NCS )=0.000 E(NOE )=58.055 | | 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 150 steps ----------------------- | E(kin)+E(total)=269.937 E(kin)=57.270 temperature=2.072 | | Etotal =221.742 grad(E)=0.329 E(BOND)=46.075 E(ANGL)=39.823 | | E(DIHE)=5.076 E(IMPR)=11.608 E(VDW )=98.342 E(ELEC)=241.868 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=3.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26072.442 E(kin)=4155.461 temperature=150.370 | | Etotal =-30227.903 grad(E)=19.307 E(BOND)=2110.811 E(ANGL)=1199.948 | | E(DIHE)=3893.743 E(IMPR)=287.725 E(VDW )=2715.758 E(ELEC)=-40513.786 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=54.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26050.070 E(kin)=4153.601 temperature=150.303 | | Etotal =-30203.671 grad(E)=19.165 E(BOND)=2070.438 E(ANGL)=1203.980 | | E(DIHE)=3885.141 E(IMPR)=271.993 E(VDW )=2660.602 E(ELEC)=-40369.036 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=55.002 | | 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)=31.998 E(kin)=19.499 temperature=0.706 | | Etotal =34.829 grad(E)=0.100 E(BOND)=36.277 E(ANGL)=22.321 | | E(DIHE)=7.699 E(IMPR)=9.668 E(VDW )=21.808 E(ELEC)=67.804 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.385 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-25861.970 E(kin)=4178.802 temperature=151.215 | | Etotal =-30040.772 grad(E)=19.386 E(BOND)=2088.379 E(ANGL)=1217.734 | | E(DIHE)=3888.837 E(IMPR)=279.627 E(VDW )=2628.556 E(ELEC)=-40218.653 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=57.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.262 E(kin)=52.599 temperature=1.903 | | Etotal =214.536 grad(E)=0.316 E(BOND)=45.039 E(ANGL)=37.108 | | E(DIHE)=6.221 E(IMPR)=11.994 E(VDW )=87.832 E(ELEC)=229.265 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.03027 -0.00325 -0.00541 ang. mom. [amu A/ps] : -20483.48556 39126.39417 -81959.85965 kin. ener. [Kcal/mol] : 0.52971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-26734.340 E(kin)=3447.129 temperature=124.738 | | Etotal =-30181.469 grad(E)=19.456 E(BOND)=2110.811 E(ANGL)=1239.828 | | E(DIHE)=3893.743 E(IMPR)=294.278 E(VDW )=2715.758 E(ELEC)=-40513.786 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=54.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27428.271 E(kin)=3488.071 temperature=126.220 | | Etotal =-30916.342 grad(E)=17.839 E(BOND)=1950.269 E(ANGL)=1083.799 | | E(DIHE)=3876.951 E(IMPR)=251.027 E(VDW )=2606.114 E(ELEC)=-40747.633 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=45.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27181.257 E(kin)=3538.847 temperature=128.057 | | Etotal =-30720.104 grad(E)=18.288 E(BOND)=1945.284 E(ANGL)=1111.373 | | E(DIHE)=3884.583 E(IMPR)=259.739 E(VDW )=2612.479 E(ELEC)=-40608.504 | | E(HARM)=0.000 E(CDIH)=17.821 E(NCS )=0.000 E(NOE )=57.121 | | 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)=219.319 E(kin)=54.319 temperature=1.966 | | Etotal =180.102 grad(E)=0.322 E(BOND)=45.232 E(ANGL)=41.218 | | E(DIHE)=5.105 E(IMPR)=9.122 E(VDW )=38.052 E(ELEC)=80.645 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27541.556 E(kin)=3460.600 temperature=125.226 | | Etotal =-31002.157 grad(E)=17.824 E(BOND)=1971.572 E(ANGL)=1054.909 | | E(DIHE)=3883.048 E(IMPR)=258.590 E(VDW )=2754.206 E(ELEC)=-40998.319 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=55.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27494.801 E(kin)=3467.687 temperature=125.482 | | Etotal =-30962.488 grad(E)=17.910 E(BOND)=1915.367 E(ANGL)=1063.911 | | E(DIHE)=3876.758 E(IMPR)=258.436 E(VDW )=2682.537 E(ELEC)=-40832.512 | | E(HARM)=0.000 E(CDIH)=17.555 E(NCS )=0.000 E(NOE )=55.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.884 E(kin)=22.110 temperature=0.800 | | Etotal =37.924 grad(E)=0.163 E(BOND)=35.947 E(ANGL)=15.573 | | E(DIHE)=4.058 E(IMPR)=6.409 E(VDW )=64.780 E(ELEC)=104.349 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27338.029 E(kin)=3503.267 temperature=126.770 | | Etotal =-30841.296 grad(E)=18.099 E(BOND)=1930.326 E(ANGL)=1087.642 | | E(DIHE)=3880.670 E(IMPR)=259.087 E(VDW )=2647.508 E(ELEC)=-40720.508 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=56.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.893 E(kin)=54.641 temperature=1.977 | | Etotal =177.834 grad(E)=0.317 E(BOND)=43.506 E(ANGL)=39.165 | | E(DIHE)=6.047 E(IMPR)=7.910 E(VDW )=63.634 E(ELEC)=145.743 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=6.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1205568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27620.007 E(kin)=3454.554 temperature=125.007 | | Etotal =-31074.561 grad(E)=17.719 E(BOND)=1911.980 E(ANGL)=1059.299 | | E(DIHE)=3877.583 E(IMPR)=260.205 E(VDW )=2852.268 E(ELEC)=-41110.587 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=59.123 | | 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)=-27590.746 E(kin)=3463.860 temperature=125.344 | | Etotal =-31054.606 grad(E)=17.791 E(BOND)=1913.270 E(ANGL)=1067.454 | | E(DIHE)=3880.055 E(IMPR)=255.441 E(VDW )=2802.553 E(ELEC)=-41041.798 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=52.632 | | 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)=24.583 E(kin)=22.128 temperature=0.801 | | Etotal =28.447 grad(E)=0.140 E(BOND)=26.320 E(ANGL)=12.494 | | E(DIHE)=4.364 E(IMPR)=5.707 E(VDW )=28.933 E(ELEC)=46.537 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27422.268 E(kin)=3490.131 temperature=126.294 | | Etotal =-30912.399 grad(E)=17.996 E(BOND)=1924.640 E(ANGL)=1080.913 | | E(DIHE)=3880.465 E(IMPR)=257.872 E(VDW )=2699.190 E(ELEC)=-40827.605 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=55.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.297 E(kin)=49.988 temperature=1.809 | | Etotal =177.382 grad(E)=0.308 E(BOND)=39.464 E(ANGL)=34.135 | | E(DIHE)=5.551 E(IMPR)=7.452 E(VDW )=91.217 E(ELEC)=194.479 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1208295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27624.117 E(kin)=3437.320 temperature=124.383 | | Etotal =-31061.438 grad(E)=18.001 E(BOND)=1956.554 E(ANGL)=1078.210 | | E(DIHE)=3881.227 E(IMPR)=252.846 E(VDW )=2904.789 E(ELEC)=-41209.106 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=56.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27620.909 E(kin)=3455.173 temperature=125.029 | | Etotal =-31076.083 grad(E)=17.751 E(BOND)=1909.226 E(ANGL)=1069.029 | | E(DIHE)=3886.366 E(IMPR)=253.653 E(VDW )=2861.892 E(ELEC)=-41129.819 | | E(HARM)=0.000 E(CDIH)=16.567 E(NCS )=0.000 E(NOE )=57.004 | | 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)=6.071 E(kin)=16.024 temperature=0.580 | | Etotal =16.648 grad(E)=0.114 E(BOND)=31.009 E(ANGL)=11.143 | | E(DIHE)=4.640 E(IMPR)=7.903 E(VDW )=24.359 E(ELEC)=39.814 | | E(HARM)=0.000 E(CDIH)=1.277 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27471.928 E(kin)=3481.392 temperature=125.978 | | Etotal =-30953.320 grad(E)=17.935 E(BOND)=1920.787 E(ANGL)=1077.942 | | E(DIHE)=3881.940 E(IMPR)=256.817 E(VDW )=2739.865 E(ELEC)=-40903.158 | | E(HARM)=0.000 E(CDIH)=16.933 E(NCS )=0.000 E(NOE )=55.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.933 E(kin)=46.555 temperature=1.685 | | Etotal =169.384 grad(E)=0.293 E(BOND)=38.118 E(ANGL)=30.519 | | E(DIHE)=5.918 E(IMPR)=7.784 E(VDW )=106.547 E(ELEC)=214.215 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : -0.02163 -0.01887 -0.00092 ang. mom. [amu A/ps] :-440051.04258 77578.77804-310462.51847 kin. ener. [Kcal/mol] : 0.45689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-28264.748 E(kin)=2761.829 temperature=99.940 | | Etotal =-31026.577 grad(E)=18.120 E(BOND)=1956.554 E(ANGL)=1113.070 | | E(DIHE)=3881.227 E(IMPR)=252.846 E(VDW )=2904.789 E(ELEC)=-41209.106 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=56.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29033.231 E(kin)=2792.069 temperature=101.034 | | Etotal =-31825.301 grad(E)=16.239 E(BOND)=1770.182 E(ANGL)=930.264 | | E(DIHE)=3884.054 E(IMPR)=236.931 E(VDW )=2825.885 E(ELEC)=-41538.977 | | E(HARM)=0.000 E(CDIH)=14.824 E(NCS )=0.000 E(NOE )=51.536 | | 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)=-28745.809 E(kin)=2857.199 temperature=103.391 | | Etotal =-31603.008 grad(E)=16.474 E(BOND)=1786.313 E(ANGL)=964.790 | | E(DIHE)=3887.925 E(IMPR)=231.694 E(VDW )=2798.060 E(ELEC)=-41338.719 | | E(HARM)=0.000 E(CDIH)=15.710 E(NCS )=0.000 E(NOE )=51.219 | | 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)=234.992 E(kin)=52.766 temperature=1.909 | | Etotal =197.638 grad(E)=0.416 E(BOND)=46.665 E(ANGL)=41.387 | | E(DIHE)=3.355 E(IMPR)=7.160 E(VDW )=40.053 E(ELEC)=123.776 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=1.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29142.375 E(kin)=2775.758 temperature=100.444 | | Etotal =-31918.133 grad(E)=15.917 E(BOND)=1793.461 E(ANGL)=911.971 | | E(DIHE)=3881.155 E(IMPR)=226.682 E(VDW )=2962.733 E(ELEC)=-41770.077 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=60.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29094.216 E(kin)=2775.980 temperature=100.452 | | Etotal =-31870.196 grad(E)=16.015 E(BOND)=1761.997 E(ANGL)=919.093 | | E(DIHE)=3883.619 E(IMPR)=231.505 E(VDW )=2934.153 E(ELEC)=-41672.142 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=56.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.320 E(kin)=22.613 temperature=0.818 | | Etotal =34.999 grad(E)=0.219 E(BOND)=34.779 E(ANGL)=16.047 | | E(DIHE)=3.014 E(IMPR)=6.028 E(VDW )=44.706 E(ELEC)=87.159 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.251 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28920.012 E(kin)=2816.589 temperature=101.922 | | Etotal =-31736.602 grad(E)=16.244 E(BOND)=1774.155 E(ANGL)=941.942 | | E(DIHE)=3885.772 E(IMPR)=231.600 E(VDW )=2866.107 E(ELEC)=-41505.431 | | E(HARM)=0.000 E(CDIH)=15.162 E(NCS )=0.000 E(NOE )=54.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.518 E(kin)=57.419 temperature=2.078 | | Etotal =194.911 grad(E)=0.404 E(BOND)=42.912 E(ANGL)=38.823 | | E(DIHE)=3.848 E(IMPR)=6.619 E(VDW )=80.199 E(ELEC)=198.119 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29161.302 E(kin)=2803.891 temperature=101.462 | | Etotal =-31965.193 grad(E)=15.726 E(BOND)=1740.269 E(ANGL)=901.058 | | E(DIHE)=3885.629 E(IMPR)=220.239 E(VDW )=2969.325 E(ELEC)=-41747.576 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=49.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29156.764 E(kin)=2766.048 temperature=100.093 | | Etotal =-31922.812 grad(E)=15.940 E(BOND)=1750.901 E(ANGL)=907.733 | | E(DIHE)=3878.633 E(IMPR)=224.080 E(VDW )=2970.204 E(ELEC)=-41722.372 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=51.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.761 E(kin)=20.129 temperature=0.728 | | Etotal =20.699 grad(E)=0.158 E(BOND)=35.135 E(ANGL)=12.167 | | E(DIHE)=5.484 E(IMPR)=6.159 E(VDW )=17.457 E(ELEC)=34.114 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28998.930 E(kin)=2799.742 temperature=101.312 | | Etotal =-31798.672 grad(E)=16.143 E(BOND)=1766.404 E(ANGL)=930.539 | | E(DIHE)=3883.392 E(IMPR)=229.093 E(VDW )=2900.806 E(ELEC)=-41577.744 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=53.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.634 E(kin)=53.858 temperature=1.949 | | Etotal =182.140 grad(E)=0.371 E(BOND)=41.944 E(ANGL)=36.252 | | E(DIHE)=5.588 E(IMPR)=7.377 E(VDW )=82.447 E(ELEC)=192.390 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=3.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1213514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29153.461 E(kin)=2745.556 temperature=99.351 | | Etotal =-31899.018 grad(E)=15.933 E(BOND)=1748.403 E(ANGL)=931.726 | | E(DIHE)=3873.334 E(IMPR)=231.360 E(VDW )=2881.696 E(ELEC)=-41636.372 | | E(HARM)=0.000 E(CDIH)=18.024 E(NCS )=0.000 E(NOE )=52.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29171.258 E(kin)=2761.711 temperature=99.936 | | Etotal =-31932.969 grad(E)=15.904 E(BOND)=1743.170 E(ANGL)=918.340 | | E(DIHE)=3881.345 E(IMPR)=224.579 E(VDW )=2922.959 E(ELEC)=-41694.766 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=55.670 | | 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)=5.547 E(kin)=15.451 temperature=0.559 | | Etotal =16.550 grad(E)=0.074 E(BOND)=31.840 E(ANGL)=14.991 | | E(DIHE)=5.372 E(IMPR)=5.905 E(VDW )=31.133 E(ELEC)=41.686 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29042.012 E(kin)=2790.234 temperature=100.968 | | Etotal =-31832.246 grad(E)=16.083 E(BOND)=1760.595 E(ANGL)=927.489 | | E(DIHE)=3882.881 E(IMPR)=227.964 E(VDW )=2906.344 E(ELEC)=-41607.000 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=53.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.996 E(kin)=50.064 temperature=1.812 | | Etotal =168.320 grad(E)=0.340 E(BOND)=40.916 E(ANGL)=32.707 | | E(DIHE)=5.605 E(IMPR)=7.304 E(VDW )=73.705 E(ELEC)=175.393 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.01248 0.00628 -0.00314 ang. mom. [amu A/ps] : -53134.89433 -96857.68713 -69355.09405 kin. ener. [Kcal/mol] : 0.11357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-29824.947 E(kin)=2074.071 temperature=75.053 | | Etotal =-31899.018 grad(E)=15.933 E(BOND)=1748.403 E(ANGL)=931.726 | | E(DIHE)=3873.334 E(IMPR)=231.360 E(VDW )=2881.696 E(ELEC)=-41636.372 | | E(HARM)=0.000 E(CDIH)=18.024 E(NCS )=0.000 E(NOE )=52.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1214827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30536.692 E(kin)=2093.448 temperature=75.754 | | Etotal =-32630.140 grad(E)=14.052 E(BOND)=1631.006 E(ANGL)=782.401 | | E(DIHE)=3876.572 E(IMPR)=191.135 E(VDW )=3009.529 E(ELEC)=-42186.028 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=50.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30280.547 E(kin)=2159.586 temperature=78.147 | | Etotal =-32440.133 grad(E)=14.282 E(BOND)=1636.594 E(ANGL)=813.238 | | E(DIHE)=3876.810 E(IMPR)=195.748 E(VDW )=2919.184 E(ELEC)=-41949.058 | | E(HARM)=0.000 E(CDIH)=14.874 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)=224.864 E(kin)=54.580 temperature=1.975 | | Etotal =187.936 grad(E)=0.479 E(BOND)=33.986 E(ANGL)=34.386 | | E(DIHE)=3.467 E(IMPR)=8.831 E(VDW )=47.608 E(ELEC)=166.116 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=2.081 | | 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 1216188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30691.207 E(kin)=2090.827 temperature=75.659 | | Etotal =-32782.035 grad(E)=13.524 E(BOND)=1621.627 E(ANGL)=739.229 | | E(DIHE)=3879.751 E(IMPR)=191.893 E(VDW )=3131.401 E(ELEC)=-42410.624 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=49.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30629.265 E(kin)=2090.726 temperature=75.655 | | Etotal =-32719.991 grad(E)=13.727 E(BOND)=1606.442 E(ANGL)=765.586 | | E(DIHE)=3872.802 E(IMPR)=190.309 E(VDW )=3079.286 E(ELEC)=-42297.203 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=47.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.273 E(kin)=17.008 temperature=0.615 | | Etotal =39.683 grad(E)=0.201 E(BOND)=19.859 E(ANGL)=15.012 | | E(DIHE)=3.151 E(IMPR)=6.071 E(VDW )=41.146 E(ELEC)=70.391 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30454.906 E(kin)=2125.156 temperature=76.901 | | Etotal =-32580.062 grad(E)=14.005 E(BOND)=1621.518 E(ANGL)=789.412 | | E(DIHE)=3874.806 E(IMPR)=193.028 E(VDW )=2999.235 E(ELEC)=-42123.130 | | E(HARM)=0.000 E(CDIH)=14.961 E(NCS )=0.000 E(NOE )=50.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.770 E(kin)=53.099 temperature=1.921 | | Etotal =195.006 grad(E)=0.460 E(BOND)=31.654 E(ANGL)=35.659 | | E(DIHE)=3.872 E(IMPR)=8.051 E(VDW )=91.586 E(ELEC)=215.814 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=2.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30661.897 E(kin)=2088.898 temperature=75.589 | | Etotal =-32750.795 grad(E)=13.619 E(BOND)=1593.034 E(ANGL)=759.698 | | E(DIHE)=3877.587 E(IMPR)=197.518 E(VDW )=3104.682 E(ELEC)=-42341.396 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=48.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30682.960 E(kin)=2068.991 temperature=74.869 | | Etotal =-32751.952 grad(E)=13.640 E(BOND)=1607.882 E(ANGL)=758.293 | | E(DIHE)=3880.533 E(IMPR)=190.899 E(VDW )=3153.961 E(ELEC)=-42407.226 | | E(HARM)=0.000 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=50.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.545 E(kin)=11.228 temperature=0.406 | | Etotal =16.829 grad(E)=0.080 E(BOND)=14.704 E(ANGL)=8.319 | | E(DIHE)=2.605 E(IMPR)=6.128 E(VDW )=18.629 E(ELEC)=31.744 | | E(HARM)=0.000 E(CDIH)=1.295 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 150 steps ----------------------------- | E(kin)+E(total)=-30530.924 E(kin)=2106.435 temperature=76.224 | | Etotal =-32637.359 grad(E)=13.883 E(BOND)=1616.973 E(ANGL)=779.039 | | E(DIHE)=3876.715 E(IMPR)=192.319 E(VDW )=3050.810 E(ELEC)=-42217.829 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=50.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.036 E(kin)=51.212 temperature=1.853 | | Etotal =178.918 grad(E)=0.416 E(BOND)=27.953 E(ANGL)=32.954 | | E(DIHE)=4.421 E(IMPR)=7.532 E(VDW )=105.013 E(ELEC)=222.086 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1220623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30626.055 E(kin)=2057.749 temperature=74.462 | | Etotal =-32683.804 grad(E)=13.871 E(BOND)=1629.487 E(ANGL)=801.137 | | E(DIHE)=3872.705 E(IMPR)=197.275 E(VDW )=3023.288 E(ELEC)=-42274.947 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=53.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30648.245 E(kin)=2067.913 temperature=74.830 | | Etotal =-32716.158 grad(E)=13.692 E(BOND)=1602.971 E(ANGL)=774.475 | | E(DIHE)=3877.433 E(IMPR)=189.705 E(VDW )=3054.039 E(ELEC)=-42280.553 | | E(HARM)=0.000 E(CDIH)=14.310 E(NCS )=0.000 E(NOE )=51.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.387 E(kin)=9.994 temperature=0.362 | | Etotal =18.034 grad(E)=0.097 E(BOND)=19.442 E(ANGL)=15.930 | | E(DIHE)=2.421 E(IMPR)=4.413 E(VDW )=16.542 E(ELEC)=25.064 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30560.254 E(kin)=2096.804 temperature=75.875 | | Etotal =-32657.059 grad(E)=13.836 E(BOND)=1613.472 E(ANGL)=777.898 | | E(DIHE)=3876.894 E(IMPR)=191.665 E(VDW )=3051.617 E(ELEC)=-42233.510 | | E(HARM)=0.000 E(CDIH)=14.383 E(NCS )=0.000 E(NOE )=50.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.016 E(kin)=47.647 temperature=1.724 | | Etotal =158.916 grad(E)=0.373 E(BOND)=26.782 E(ANGL)=29.695 | | E(DIHE)=4.027 E(IMPR)=6.979 E(VDW )=91.330 E(ELEC)=194.644 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=2.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.00191 0.01103 0.00380 ang. mom. [amu A/ps] : 148625.30114 -58190.20581 89455.82302 kin. ener. [Kcal/mol] : 0.07741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-31285.385 E(kin)=1398.418 temperature=50.603 | | Etotal =-32683.804 grad(E)=13.871 E(BOND)=1629.487 E(ANGL)=801.137 | | E(DIHE)=3872.705 E(IMPR)=197.275 E(VDW )=3023.288 E(ELEC)=-42274.947 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=53.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32063.956 E(kin)=1421.156 temperature=51.426 | | Etotal =-33485.113 grad(E)=11.226 E(BOND)=1459.150 E(ANGL)=635.504 | | E(DIHE)=3866.486 E(IMPR)=156.569 E(VDW )=3099.337 E(ELEC)=-42762.134 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=47.422 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31771.941 E(kin)=1476.580 temperature=53.432 | | Etotal =-33248.521 grad(E)=11.800 E(BOND)=1472.756 E(ANGL)=663.807 | | E(DIHE)=3871.152 E(IMPR)=167.359 E(VDW )=3032.003 E(ELEC)=-42519.967 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=50.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.495 E(kin)=50.403 temperature=1.824 | | Etotal =198.247 grad(E)=0.537 E(BOND)=36.771 E(ANGL)=38.247 | | E(DIHE)=4.840 E(IMPR)=6.289 E(VDW )=35.850 E(ELEC)=156.270 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=2.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1222007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32168.227 E(kin)=1390.534 temperature=50.318 | | Etotal =-33558.761 grad(E)=10.928 E(BOND)=1466.976 E(ANGL)=614.564 | | E(DIHE)=3862.060 E(IMPR)=156.880 E(VDW )=3237.727 E(ELEC)=-42963.357 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=53.756 | | 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)=-32122.196 E(kin)=1393.294 temperature=50.418 | | Etotal =-33515.491 grad(E)=11.137 E(BOND)=1445.362 E(ANGL)=620.030 | | E(DIHE)=3865.794 E(IMPR)=158.090 E(VDW )=3190.360 E(ELEC)=-42857.036 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=49.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.042 E(kin)=17.268 temperature=0.625 | | Etotal =30.740 grad(E)=0.197 E(BOND)=24.487 E(ANGL)=10.955 | | E(DIHE)=4.188 E(IMPR)=3.484 E(VDW )=39.492 E(ELEC)=65.040 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=3.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31947.069 E(kin)=1434.937 temperature=51.925 | | Etotal =-33382.006 grad(E)=11.469 E(BOND)=1459.059 E(ANGL)=641.919 | | E(DIHE)=3868.473 E(IMPR)=162.725 E(VDW )=3111.181 E(ELEC)=-42688.501 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=49.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.900 E(kin)=56.156 temperature=2.032 | | Etotal =194.786 grad(E)=0.523 E(BOND)=34.110 E(ANGL)=35.644 | | E(DIHE)=5.259 E(IMPR)=6.880 E(VDW )=87.702 E(ELEC)=206.710 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=3.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1222582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32161.976 E(kin)=1394.134 temperature=50.448 | | Etotal =-33556.110 grad(E)=10.998 E(BOND)=1440.648 E(ANGL)=612.612 | | E(DIHE)=3867.296 E(IMPR)=152.176 E(VDW )=3160.957 E(ELEC)=-42849.982 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=46.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32167.651 E(kin)=1381.311 temperature=49.984 | | Etotal =-33548.962 grad(E)=11.051 E(BOND)=1439.985 E(ANGL)=622.082 | | E(DIHE)=3861.784 E(IMPR)=156.509 E(VDW )=3211.144 E(ELEC)=-42901.212 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=47.000 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.928 E(kin)=13.420 temperature=0.486 | | Etotal =13.571 grad(E)=0.137 E(BOND)=19.925 E(ANGL)=8.717 | | E(DIHE)=2.467 E(IMPR)=4.921 E(VDW )=36.592 E(ELEC)=46.959 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.855 | | 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)=-32020.596 E(kin)=1417.062 temperature=51.278 | | Etotal =-33437.658 grad(E)=11.329 E(BOND)=1452.701 E(ANGL)=635.306 | | E(DIHE)=3866.243 E(IMPR)=160.653 E(VDW )=3144.502 E(ELEC)=-42759.405 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=48.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.945 E(kin)=52.928 temperature=1.915 | | Etotal =177.624 grad(E)=0.477 E(BOND)=31.446 E(ANGL)=30.980 | | E(DIHE)=5.514 E(IMPR)=6.943 E(VDW )=88.287 E(ELEC)=198.181 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1223844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32135.995 E(kin)=1366.605 temperature=49.452 | | Etotal =-33502.600 grad(E)=11.339 E(BOND)=1458.594 E(ANGL)=627.752 | | E(DIHE)=3876.348 E(IMPR)=160.206 E(VDW )=3171.830 E(ELEC)=-42860.815 | | E(HARM)=0.000 E(CDIH)=15.053 E(NCS )=0.000 E(NOE )=48.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32152.714 E(kin)=1378.393 temperature=49.879 | | Etotal =-33531.107 grad(E)=11.081 E(BOND)=1441.323 E(ANGL)=630.903 | | E(DIHE)=3874.737 E(IMPR)=151.652 E(VDW )=3189.670 E(ELEC)=-42881.738 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=48.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.870 E(kin)=9.261 temperature=0.335 | | Etotal =12.096 grad(E)=0.114 E(BOND)=20.546 E(ANGL)=11.374 | | E(DIHE)=2.478 E(IMPR)=3.239 E(VDW )=16.333 E(ELEC)=28.138 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32053.626 E(kin)=1407.395 temperature=50.928 | | Etotal =-33461.020 grad(E)=11.267 E(BOND)=1449.856 E(ANGL)=634.206 | | E(DIHE)=3868.367 E(IMPR)=158.403 E(VDW )=3155.794 E(ELEC)=-42789.988 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=48.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.233 E(kin)=49.019 temperature=1.774 | | Etotal =159.175 grad(E)=0.431 E(BOND)=29.520 E(ANGL)=27.492 | | E(DIHE)=6.154 E(IMPR)=7.346 E(VDW )=79.342 E(ELEC)=180.169 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=2.921 | | 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] : 6.68661 -5.17267 -12.51839 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/ps] : 0.00001 -0.00519 0.00127 ang. mom. [amu A/ps] : -42781.68321 87263.55322 105221.35344 kin. ener. [Kcal/mol] : 0.01579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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)=-32806.568 E(kin)=696.032 temperature=25.187 | | Etotal =-33502.600 grad(E)=11.339 E(BOND)=1458.594 E(ANGL)=627.752 | | E(DIHE)=3876.348 E(IMPR)=160.206 E(VDW )=3171.830 E(ELEC)=-42860.815 | | E(HARM)=0.000 E(CDIH)=15.053 E(NCS )=0.000 E(NOE )=48.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33550.114 E(kin)=722.347 temperature=26.139 | | Etotal =-34272.461 grad(E)=7.902 E(BOND)=1289.064 E(ANGL)=480.922 | | E(DIHE)=3857.632 E(IMPR)=126.735 E(VDW )=3205.762 E(ELEC)=-43289.258 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=44.776 | | 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)=-33278.786 E(kin)=781.563 temperature=28.282 | | Etotal =-34060.349 grad(E)=8.599 E(BOND)=1307.779 E(ANGL)=517.154 | | E(DIHE)=3868.089 E(IMPR)=131.304 E(VDW )=3145.108 E(ELEC)=-43088.135 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=45.491 | | 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 50 steps ----------------------- | E(kin)+E(total)=227.450 E(kin)=51.224 temperature=1.854 | | Etotal =187.959 grad(E)=0.731 E(BOND)=35.622 E(ANGL)=34.714 | | E(DIHE)=4.878 E(IMPR)=5.523 E(VDW )=35.162 E(ELEC)=141.391 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33641.507 E(kin)=697.383 temperature=25.236 | | Etotal =-34338.891 grad(E)=7.518 E(BOND)=1311.008 E(ANGL)=466.066 | | E(DIHE)=3856.935 E(IMPR)=128.015 E(VDW )=3332.448 E(ELEC)=-43490.476 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=45.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33605.065 E(kin)=701.279 temperature=25.377 | | Etotal =-34306.344 grad(E)=7.750 E(BOND)=1278.845 E(ANGL)=481.316 | | E(DIHE)=3857.371 E(IMPR)=126.721 E(VDW )=3275.634 E(ELEC)=-43383.767 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=44.779 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.003 E(kin)=14.834 temperature=0.537 | | Etotal =26.548 grad(E)=0.277 E(BOND)=18.846 E(ANGL)=10.186 | | E(DIHE)=1.307 E(IMPR)=2.755 E(VDW )=33.092 E(ELEC)=60.496 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33441.925 E(kin)=741.421 temperature=26.829 | | Etotal =-34183.346 grad(E)=8.174 E(BOND)=1293.312 E(ANGL)=499.235 | | E(DIHE)=3862.730 E(IMPR)=129.013 E(VDW )=3210.371 E(ELEC)=-43235.951 | | E(HARM)=0.000 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=45.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.769 E(kin)=55.076 temperature=1.993 | | Etotal =182.058 grad(E)=0.697 E(BOND)=31.958 E(ANGL)=31.233 | | E(DIHE)=6.440 E(IMPR)=4.929 E(VDW )=73.655 E(ELEC)=183.508 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1225253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33636.155 E(kin)=706.165 temperature=25.553 | | Etotal =-34342.320 grad(E)=7.514 E(BOND)=1287.034 E(ANGL)=477.479 | | E(DIHE)=3861.615 E(IMPR)=124.449 E(VDW )=3261.325 E(ELEC)=-43412.631 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=45.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33642.912 E(kin)=690.474 temperature=24.986 | | Etotal =-34333.385 grad(E)=7.653 E(BOND)=1275.959 E(ANGL)=474.184 | | E(DIHE)=3859.416 E(IMPR)=128.179 E(VDW )=3306.901 E(ELEC)=-43436.248 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=45.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.939 E(kin)=9.441 temperature=0.342 | | Etotal =9.681 grad(E)=0.134 E(BOND)=19.096 E(ANGL)=5.689 | | E(DIHE)=2.533 E(IMPR)=1.827 E(VDW )=19.328 E(ELEC)=25.174 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.535 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-33508.921 E(kin)=724.438 temperature=26.215 | | Etotal =-34233.359 grad(E)=8.001 E(BOND)=1287.528 E(ANGL)=490.884 | | E(DIHE)=3861.625 E(IMPR)=128.735 E(VDW )=3242.548 E(ELEC)=-43302.717 | | E(HARM)=0.000 E(CDIH)=12.622 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 150 steps ----------------------- | E(kin)+E(total)=210.180 E(kin)=51.272 temperature=1.855 | | Etotal =164.713 grad(E)=0.625 E(BOND)=29.485 E(ANGL)=28.294 | | E(DIHE)=5.677 E(IMPR)=4.179 E(VDW )=76.236 E(ELEC)=177.698 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33597.985 E(kin)=678.848 temperature=24.565 | | Etotal =-34276.833 grad(E)=7.941 E(BOND)=1296.464 E(ANGL)=496.483 | | E(DIHE)=3862.947 E(IMPR)=129.806 E(VDW )=3215.078 E(ELEC)=-43337.268 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=46.921 | | 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)=-33624.506 E(kin)=685.867 temperature=24.819 | | Etotal =-34310.373 grad(E)=7.707 E(BOND)=1272.592 E(ANGL)=482.395 | | E(DIHE)=3863.157 E(IMPR)=126.296 E(VDW )=3205.714 E(ELEC)=-43317.335 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=44.445 | | 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)=12.990 E(kin)=6.371 temperature=0.231 | | Etotal =16.298 grad(E)=0.066 E(BOND)=17.203 E(ANGL)=6.542 | | E(DIHE)=1.501 E(IMPR)=2.173 E(VDW )=21.291 E(ELEC)=32.631 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=0.857 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-33537.817 E(kin)=714.796 temperature=25.866 | | Etotal =-34252.613 grad(E)=7.927 E(BOND)=1283.794 E(ANGL)=488.762 | | E(DIHE)=3862.008 E(IMPR)=128.125 E(VDW )=3233.339 E(ELEC)=-43306.371 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=45.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.889 E(kin)=47.547 temperature=1.721 | | Etotal =146.719 grad(E)=0.557 E(BOND)=27.710 E(ANGL)=24.993 | | E(DIHE)=5.017 E(IMPR)=3.923 E(VDW )=68.750 E(ELEC)=154.883 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=1.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68661 -5.17267 -12.51839 velocity [A/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= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34276.833 grad(E)=7.941 E(BOND)=1296.464 E(ANGL)=496.483 | | E(DIHE)=3862.947 E(IMPR)=129.806 E(VDW )=3215.078 E(ELEC)=-43337.268 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=46.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34284.696 grad(E)=7.787 E(BOND)=1292.774 E(ANGL)=493.100 | | E(DIHE)=3862.925 E(IMPR)=129.136 E(VDW )=3214.952 E(ELEC)=-43337.209 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=46.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34348.486 grad(E)=6.454 E(BOND)=1262.124 E(ANGL)=465.953 | | E(DIHE)=3862.750 E(IMPR)=124.117 E(VDW )=3213.873 E(ELEC)=-43336.680 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=46.851 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34480.073 grad(E)=4.656 E(BOND)=1180.782 E(ANGL)=417.538 | | E(DIHE)=3862.518 E(IMPR)=124.419 E(VDW )=3210.097 E(ELEC)=-43334.286 | | E(HARM)=0.000 E(CDIH)=12.267 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34503.045 grad(E)=7.497 E(BOND)=1141.606 E(ANGL)=409.028 | | E(DIHE)=3862.073 E(IMPR)=151.469 E(VDW )=3206.344 E(ELEC)=-43332.141 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=46.219 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-34521.866 grad(E)=4.082 E(BOND)=1153.037 E(ANGL)=411.087 | | E(DIHE)=3862.198 E(IMPR)=118.399 E(VDW )=3207.758 E(ELEC)=-43333.005 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=46.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-34568.103 grad(E)=2.379 E(BOND)=1129.974 E(ANGL)=398.672 | | E(DIHE)=3862.114 E(IMPR)=109.723 E(VDW )=3204.780 E(ELEC)=-43331.793 | | E(HARM)=0.000 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=46.062 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-34579.178 grad(E)=2.787 E(BOND)=1123.829 E(ANGL)=393.808 | | E(DIHE)=3862.166 E(IMPR)=110.805 E(VDW )=3202.700 E(ELEC)=-43330.849 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=45.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34591.996 grad(E)=4.192 E(BOND)=1117.429 E(ANGL)=388.520 | | E(DIHE)=3861.976 E(IMPR)=116.540 E(VDW )=3198.298 E(ELEC)=-43332.336 | | E(HARM)=0.000 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=45.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-34596.748 grad(E)=2.589 E(BOND)=1118.406 E(ANGL)=389.515 | | E(DIHE)=3862.006 E(IMPR)=107.572 E(VDW )=3199.755 E(ELEC)=-43331.824 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=45.588 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34616.641 grad(E)=2.048 E(BOND)=1112.553 E(ANGL)=385.344 | | E(DIHE)=3861.952 E(IMPR)=105.806 E(VDW )=3195.970 E(ELEC)=-43335.466 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=45.293 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34618.781 grad(E)=2.734 E(BOND)=1111.568 E(ANGL)=384.393 | | E(DIHE)=3861.967 E(IMPR)=109.088 E(VDW )=3194.335 E(ELEC)=-43337.112 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=45.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34645.451 grad(E)=2.171 E(BOND)=1108.107 E(ANGL)=379.772 | | E(DIHE)=3861.730 E(IMPR)=105.540 E(VDW )=3188.611 E(ELEC)=-43345.422 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=44.697 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-34646.688 grad(E)=2.652 E(BOND)=1108.777 E(ANGL)=379.468 | | E(DIHE)=3861.703 E(IMPR)=107.747 E(VDW )=3187.214 E(ELEC)=-43347.626 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=44.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34662.954 grad(E)=3.389 E(BOND)=1110.381 E(ANGL)=376.092 | | E(DIHE)=3860.959 E(IMPR)=112.577 E(VDW )=3181.289 E(ELEC)=-43359.849 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=44.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-34665.703 grad(E)=2.346 E(BOND)=1108.542 E(ANGL)=376.132 | | E(DIHE)=3861.130 E(IMPR)=106.556 E(VDW )=3182.781 E(ELEC)=-43356.501 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=44.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34687.300 grad(E)=1.720 E(BOND)=1109.048 E(ANGL)=372.506 | | E(DIHE)=3861.288 E(IMPR)=103.215 E(VDW )=3179.077 E(ELEC)=-43367.978 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=43.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-34692.817 grad(E)=2.469 E(BOND)=1113.444 E(ANGL)=371.877 | | E(DIHE)=3861.513 E(IMPR)=105.698 E(VDW )=3176.455 E(ELEC)=-43377.351 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=43.757 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34719.670 grad(E)=3.063 E(BOND)=1117.882 E(ANGL)=369.796 | | E(DIHE)=3861.280 E(IMPR)=108.724 E(VDW )=3171.408 E(ELEC)=-43403.938 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=43.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-34719.672 grad(E)=3.034 E(BOND)=1117.778 E(ANGL)=369.766 | | E(DIHE)=3861.281 E(IMPR)=108.564 E(VDW )=3171.445 E(ELEC)=-43403.685 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=43.449 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-34735.387 grad(E)=3.550 E(BOND)=1127.393 E(ANGL)=372.322 | | E(DIHE)=3861.064 E(IMPR)=111.789 E(VDW )=3168.238 E(ELEC)=-43431.116 | | E(HARM)=0.000 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=43.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-34738.653 grad(E)=2.348 E(BOND)=1122.970 E(ANGL)=370.717 | | E(DIHE)=3861.099 E(IMPR)=105.748 E(VDW )=3168.942 E(ELEC)=-43423.096 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=43.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-34754.614 grad(E)=1.483 E(BOND)=1123.615 E(ANGL)=368.859 | | E(DIHE)=3861.031 E(IMPR)=103.497 E(VDW )=3167.820 E(ELEC)=-43434.114 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=43.291 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-34757.729 grad(E)=1.912 E(BOND)=1126.621 E(ANGL)=368.762 | | E(DIHE)=3861.013 E(IMPR)=105.516 E(VDW )=3167.326 E(ELEC)=-43441.568 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=43.278 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34765.087 grad(E)=2.682 E(BOND)=1127.971 E(ANGL)=367.035 | | E(DIHE)=3861.224 E(IMPR)=108.327 E(VDW )=3166.837 E(ELEC)=-43450.862 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=43.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-34766.651 grad(E)=1.804 E(BOND)=1126.918 E(ANGL)=367.136 | | E(DIHE)=3861.149 E(IMPR)=104.924 E(VDW )=3166.914 E(ELEC)=-43448.123 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=43.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34776.870 grad(E)=1.417 E(BOND)=1124.851 E(ANGL)=365.037 | | E(DIHE)=3861.237 E(IMPR)=103.796 E(VDW )=3166.583 E(ELEC)=-43452.597 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=43.219 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-34777.785 grad(E)=1.849 E(BOND)=1124.721 E(ANGL)=364.640 | | E(DIHE)=3861.287 E(IMPR)=105.261 E(VDW )=3166.530 E(ELEC)=-43454.391 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=43.206 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34791.911 grad(E)=1.596 E(BOND)=1120.802 E(ANGL)=363.568 | | E(DIHE)=3860.626 E(IMPR)=103.966 E(VDW )=3166.373 E(ELEC)=-43461.308 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34793.009 grad(E)=2.074 E(BOND)=1120.372 E(ANGL)=363.916 | | E(DIHE)=3860.410 E(IMPR)=105.615 E(VDW )=3166.466 E(ELEC)=-43463.839 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=43.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-34803.803 grad(E)=2.348 E(BOND)=1116.412 E(ANGL)=365.434 | | E(DIHE)=3859.322 E(IMPR)=107.402 E(VDW )=3167.903 E(ELEC)=-43474.367 | | E(HARM)=0.000 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=43.131 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-34804.801 grad(E)=1.758 E(BOND)=1116.655 E(ANGL)=364.686 | | E(DIHE)=3859.553 E(IMPR)=104.771 E(VDW )=3167.475 E(ELEC)=-43472.001 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=43.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34815.638 grad(E)=1.092 E(BOND)=1113.208 E(ANGL)=364.576 | | E(DIHE)=3859.452 E(IMPR)=102.311 E(VDW )=3168.691 E(ELEC)=-43477.996 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=43.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34816.556 grad(E)=1.354 E(BOND)=1113.012 E(ANGL)=365.141 | | E(DIHE)=3859.436 E(IMPR)=102.724 E(VDW )=3169.270 E(ELEC)=-43480.315 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=43.229 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-34824.115 grad(E)=1.569 E(BOND)=1110.810 E(ANGL)=363.547 | | E(DIHE)=3859.370 E(IMPR)=102.975 E(VDW )=3170.459 E(ELEC)=-43485.360 | | E(HARM)=0.000 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=43.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-34824.168 grad(E)=1.707 E(BOND)=1110.752 E(ANGL)=363.503 | | E(DIHE)=3859.368 E(IMPR)=103.360 E(VDW )=3170.581 E(ELEC)=-43485.815 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=43.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34831.264 grad(E)=1.764 E(BOND)=1110.324 E(ANGL)=362.101 | | E(DIHE)=3859.448 E(IMPR)=103.520 E(VDW )=3172.144 E(ELEC)=-43493.001 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=43.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-34831.296 grad(E)=1.649 E(BOND)=1110.272 E(ANGL)=362.134 | | E(DIHE)=3859.441 E(IMPR)=103.180 E(VDW )=3172.035 E(ELEC)=-43492.548 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=43.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34841.116 grad(E)=1.169 E(BOND)=1110.475 E(ANGL)=360.737 | | E(DIHE)=3859.419 E(IMPR)=101.650 E(VDW )=3173.581 E(ELEC)=-43501.343 | | E(HARM)=0.000 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=43.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-34843.976 grad(E)=1.652 E(BOND)=1112.463 E(ANGL)=360.675 | | E(DIHE)=3859.453 E(IMPR)=102.837 E(VDW )=3175.231 E(ELEC)=-43509.252 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=43.634 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34847.770 grad(E)=3.069 E(BOND)=1117.595 E(ANGL)=361.328 | | E(DIHE)=3859.022 E(IMPR)=109.019 E(VDW )=3179.490 E(ELEC)=-43529.077 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=43.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-34851.434 grad(E)=1.671 E(BOND)=1114.661 E(ANGL)=360.478 | | E(DIHE)=3859.179 E(IMPR)=102.856 E(VDW )=3177.599 E(ELEC)=-43520.938 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=43.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34860.150 grad(E)=1.224 E(BOND)=1117.102 E(ANGL)=360.402 | | E(DIHE)=3858.903 E(IMPR)=101.384 E(VDW )=3180.189 E(ELEC)=-43532.798 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=43.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34860.406 grad(E)=1.433 E(BOND)=1118.019 E(ANGL)=360.647 | | E(DIHE)=3858.858 E(IMPR)=101.832 E(VDW )=3180.766 E(ELEC)=-43535.197 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=43.619 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34867.146 grad(E)=1.455 E(BOND)=1119.023 E(ANGL)=359.377 | | E(DIHE)=3858.771 E(IMPR)=101.890 E(VDW )=3183.149 E(ELEC)=-43543.966 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=43.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34867.149 grad(E)=1.487 E(BOND)=1119.077 E(ANGL)=359.367 | | E(DIHE)=3858.770 E(IMPR)=101.985 E(VDW )=3183.207 E(ELEC)=-43544.165 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=43.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34874.023 grad(E)=1.208 E(BOND)=1120.013 E(ANGL)=358.140 | | E(DIHE)=3858.998 E(IMPR)=100.672 E(VDW )=3185.943 E(ELEC)=-43552.310 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=43.387 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34874.026 grad(E)=1.231 E(BOND)=1120.066 E(ANGL)=358.136 | | E(DIHE)=3859.003 E(IMPR)=100.717 E(VDW )=3186.001 E(ELEC)=-43552.470 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=43.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34880.036 grad(E)=0.995 E(BOND)=1120.380 E(ANGL)=357.556 | | E(DIHE)=3858.640 E(IMPR)=100.099 E(VDW )=3188.301 E(ELEC)=-43559.189 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=43.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-34880.529 grad(E)=1.291 E(BOND)=1120.989 E(ANGL)=357.638 | | E(DIHE)=3858.518 E(IMPR)=100.771 E(VDW )=3189.225 E(ELEC)=-43561.733 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=43.169 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-34883.206 grad(E)=2.316 E(BOND)=1122.245 E(ANGL)=357.988 | | E(DIHE)=3858.195 E(IMPR)=104.102 E(VDW )=3192.844 E(ELEC)=-43572.252 | | E(HARM)=0.000 E(CDIH)=10.744 E(NCS )=0.000 E(NOE )=42.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-34884.623 grad(E)=1.378 E(BOND)=1121.438 E(ANGL)=357.596 | | E(DIHE)=3858.307 E(IMPR)=101.138 E(VDW )=3191.458 E(ELEC)=-43568.364 | | E(HARM)=0.000 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=43.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34890.271 grad(E)=0.899 E(BOND)=1121.026 E(ANGL)=357.348 | | E(DIHE)=3858.229 E(IMPR)=100.396 E(VDW )=3193.827 E(ELEC)=-43574.757 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=42.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-34891.221 grad(E)=1.178 E(BOND)=1121.407 E(ANGL)=357.652 | | E(DIHE)=3858.203 E(IMPR)=101.221 E(VDW )=3195.355 E(ELEC)=-43578.651 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=42.769 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34897.470 grad(E)=0.904 E(BOND)=1118.656 E(ANGL)=356.606 | | E(DIHE)=3857.867 E(IMPR)=100.840 E(VDW )=3198.401 E(ELEC)=-43583.434 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=42.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-34898.073 grad(E)=1.186 E(BOND)=1118.132 E(ANGL)=356.600 | | E(DIHE)=3857.742 E(IMPR)=101.507 E(VDW )=3199.757 E(ELEC)=-43585.442 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-34899.107 grad(E)=2.326 E(BOND)=1115.348 E(ANGL)=356.474 | | E(DIHE)=3857.479 E(IMPR)=105.394 E(VDW )=3204.952 E(ELEC)=-43592.041 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=42.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0002 ----------------------- | Etotal =-34901.778 grad(E)=1.135 E(BOND)=1116.106 E(ANGL)=356.166 | | E(DIHE)=3857.585 E(IMPR)=101.446 E(VDW )=3202.504 E(ELEC)=-43589.018 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=42.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34905.796 grad(E)=0.816 E(BOND)=1114.996 E(ANGL)=356.058 | | E(DIHE)=3857.340 E(IMPR)=100.987 E(VDW )=3205.264 E(ELEC)=-43593.593 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=42.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-34905.933 grad(E)=0.965 E(BOND)=1114.968 E(ANGL)=356.170 | | E(DIHE)=3857.291 E(IMPR)=101.251 E(VDW )=3205.894 E(ELEC)=-43594.605 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-34909.407 grad(E)=0.931 E(BOND)=1115.686 E(ANGL)=356.400 | | E(DIHE)=3857.159 E(IMPR)=100.978 E(VDW )=3208.515 E(ELEC)=-43601.295 | | E(HARM)=0.000 E(CDIH)=10.794 E(NCS )=0.000 E(NOE )=42.357 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-34909.497 grad(E)=1.093 E(BOND)=1115.939 E(ANGL)=356.521 | | E(DIHE)=3857.137 E(IMPR)=101.282 E(VDW )=3209.025 E(ELEC)=-43602.565 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=42.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34913.414 grad(E)=1.009 E(BOND)=1117.675 E(ANGL)=356.737 | | E(DIHE)=3857.341 E(IMPR)=100.610 E(VDW )=3212.228 E(ELEC)=-43611.423 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=42.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34913.453 grad(E)=1.113 E(BOND)=1117.951 E(ANGL)=356.820 | | E(DIHE)=3857.365 E(IMPR)=100.764 E(VDW )=3212.589 E(ELEC)=-43612.391 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=42.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34917.780 grad(E)=1.040 E(BOND)=1119.256 E(ANGL)=356.190 | | E(DIHE)=3857.360 E(IMPR)=100.547 E(VDW )=3216.264 E(ELEC)=-43620.955 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-34917.819 grad(E)=1.142 E(BOND)=1119.475 E(ANGL)=356.187 | | E(DIHE)=3857.362 E(IMPR)=100.772 E(VDW )=3216.658 E(ELEC)=-43621.844 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=42.445 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-34920.795 grad(E)=1.498 E(BOND)=1120.310 E(ANGL)=354.990 | | E(DIHE)=3857.040 E(IMPR)=102.041 E(VDW )=3221.162 E(ELEC)=-43629.821 | | E(HARM)=0.000 E(CDIH)=11.016 E(NCS )=0.000 E(NOE )=42.466 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-34921.130 grad(E)=1.103 E(BOND)=1119.913 E(ANGL)=355.143 | | E(DIHE)=3857.113 E(IMPR)=101.056 E(VDW )=3220.049 E(ELEC)=-43627.899 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=42.459 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-34924.702 grad(E)=0.774 E(BOND)=1120.267 E(ANGL)=354.216 | | E(DIHE)=3856.820 E(IMPR)=100.610 E(VDW )=3223.420 E(ELEC)=-43633.457 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=42.463 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-34924.787 grad(E)=0.892 E(BOND)=1120.461 E(ANGL)=354.133 | | E(DIHE)=3856.771 E(IMPR)=100.845 E(VDW )=3224.043 E(ELEC)=-43634.455 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=42.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-34928.111 grad(E)=0.715 E(BOND)=1120.993 E(ANGL)=353.943 | | E(DIHE)=3856.684 E(IMPR)=100.377 E(VDW )=3226.689 E(ELEC)=-43640.247 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=42.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-34928.714 grad(E)=1.026 E(BOND)=1121.822 E(ANGL)=354.127 | | E(DIHE)=3856.639 E(IMPR)=100.726 E(VDW )=3228.446 E(ELEC)=-43643.976 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=42.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-34930.455 grad(E)=1.560 E(BOND)=1123.405 E(ANGL)=354.986 | | E(DIHE)=3856.580 E(IMPR)=101.883 E(VDW )=3233.016 E(ELEC)=-43653.857 | | E(HARM)=0.000 E(CDIH)=11.052 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-34931.237 grad(E)=0.934 E(BOND)=1122.625 E(ANGL)=354.517 | | E(DIHE)=3856.595 E(IMPR)=100.488 E(VDW )=3231.351 E(ELEC)=-43650.327 | | E(HARM)=0.000 E(CDIH)=11.048 E(NCS )=0.000 E(NOE )=42.467 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34934.259 grad(E)=0.614 E(BOND)=1122.152 E(ANGL)=354.221 | | E(DIHE)=3856.372 E(IMPR)=100.234 E(VDW )=3233.889 E(ELEC)=-43654.559 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=42.511 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-34934.966 grad(E)=0.816 E(BOND)=1122.337 E(ANGL)=354.363 | | E(DIHE)=3856.214 E(IMPR)=100.632 E(VDW )=3235.903 E(ELEC)=-43657.817 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=42.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-34937.833 grad(E)=0.962 E(BOND)=1120.327 E(ANGL)=353.212 | | E(DIHE)=3856.031 E(IMPR)=100.730 E(VDW )=3239.596 E(ELEC)=-43661.298 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=42.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-34937.833 grad(E)=0.973 E(BOND)=1120.312 E(ANGL)=353.204 | | E(DIHE)=3856.030 E(IMPR)=100.749 E(VDW )=3239.638 E(ELEC)=-43661.337 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=42.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-34940.220 grad(E)=1.074 E(BOND)=1118.617 E(ANGL)=352.273 | | E(DIHE)=3855.951 E(IMPR)=100.854 E(VDW )=3243.590 E(ELEC)=-43665.315 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=42.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-34940.289 grad(E)=0.909 E(BOND)=1118.777 E(ANGL)=352.353 | | E(DIHE)=3855.960 E(IMPR)=100.581 E(VDW )=3243.014 E(ELEC)=-43664.747 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=42.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34942.741 grad(E)=0.746 E(BOND)=1118.167 E(ANGL)=352.138 | | E(DIHE)=3856.006 E(IMPR)=100.224 E(VDW )=3246.073 E(ELEC)=-43669.169 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=42.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-34942.792 grad(E)=0.856 E(BOND)=1118.142 E(ANGL)=352.152 | | E(DIHE)=3856.016 E(IMPR)=100.378 E(VDW )=3246.587 E(ELEC)=-43669.899 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=42.840 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-34944.884 grad(E)=0.880 E(BOND)=1118.337 E(ANGL)=352.632 | | E(DIHE)=3856.050 E(IMPR)=100.255 E(VDW )=3249.838 E(ELEC)=-43675.814 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=42.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-34944.890 grad(E)=0.833 E(BOND)=1118.304 E(ANGL)=352.591 | | E(DIHE)=3856.048 E(IMPR)=100.188 E(VDW )=3249.665 E(ELEC)=-43675.504 | | E(HARM)=0.000 E(CDIH)=10.896 E(NCS )=0.000 E(NOE )=42.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-34947.271 grad(E)=0.627 E(BOND)=1118.616 E(ANGL)=352.858 | | E(DIHE)=3855.982 E(IMPR)=99.695 E(VDW )=3252.710 E(ELEC)=-43680.981 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=42.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-34947.367 grad(E)=0.754 E(BOND)=1118.819 E(ANGL)=353.000 | | E(DIHE)=3855.970 E(IMPR)=99.837 E(VDW )=3253.471 E(ELEC)=-43682.324 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=42.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-34949.783 grad(E)=0.741 E(BOND)=1118.896 E(ANGL)=352.257 | | E(DIHE)=3855.944 E(IMPR)=99.500 E(VDW )=3256.670 E(ELEC)=-43687.012 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=43.009 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-34949.874 grad(E)=0.898 E(BOND)=1119.038 E(ANGL)=352.167 | | E(DIHE)=3855.941 E(IMPR)=99.664 E(VDW )=3257.437 E(ELEC)=-43688.113 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=43.013 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-34951.839 grad(E)=1.007 E(BOND)=1120.107 E(ANGL)=351.338 | | E(DIHE)=3855.883 E(IMPR)=99.620 E(VDW )=3261.520 E(ELEC)=-43694.285 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=43.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-34951.936 grad(E)=0.813 E(BOND)=1119.839 E(ANGL)=351.429 | | E(DIHE)=3855.891 E(IMPR)=99.333 E(VDW )=3260.783 E(ELEC)=-43693.189 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=43.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34954.283 grad(E)=0.564 E(BOND)=1120.915 E(ANGL)=350.886 | | E(DIHE)=3855.751 E(IMPR)=99.237 E(VDW )=3263.539 E(ELEC)=-43698.418 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=42.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-34954.694 grad(E)=0.764 E(BOND)=1121.882 E(ANGL)=350.753 | | E(DIHE)=3855.671 E(IMPR)=99.667 E(VDW )=3265.305 E(ELEC)=-43701.696 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=42.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-34956.783 grad(E)=0.954 E(BOND)=1123.765 E(ANGL)=350.808 | | E(DIHE)=3855.736 E(IMPR)=100.052 E(VDW )=3269.415 E(ELEC)=-43710.132 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=42.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-34956.826 grad(E)=0.831 E(BOND)=1123.468 E(ANGL)=350.756 | | E(DIHE)=3855.726 E(IMPR)=99.829 E(VDW )=3268.901 E(ELEC)=-43709.093 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=42.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-34958.585 grad(E)=0.904 E(BOND)=1124.523 E(ANGL)=350.909 | | E(DIHE)=3855.731 E(IMPR)=99.744 E(VDW )=3272.563 E(ELEC)=-43715.617 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=42.762 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-34958.641 grad(E)=0.760 E(BOND)=1124.298 E(ANGL)=350.848 | | E(DIHE)=3855.728 E(IMPR)=99.562 E(VDW )=3272.013 E(ELEC)=-43714.650 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=42.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34960.450 grad(E)=0.677 E(BOND)=1124.035 E(ANGL)=350.557 | | E(DIHE)=3855.530 E(IMPR)=99.321 E(VDW )=3274.566 E(ELEC)=-43717.972 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=42.698 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-34960.513 grad(E)=0.812 E(BOND)=1124.050 E(ANGL)=350.540 | | E(DIHE)=3855.487 E(IMPR)=99.474 E(VDW )=3275.152 E(ELEC)=-43718.721 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=42.680 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34962.401 grad(E)=0.739 E(BOND)=1123.415 E(ANGL)=350.178 | | E(DIHE)=3855.340 E(IMPR)=99.298 E(VDW )=3278.216 E(ELEC)=-43722.265 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=42.587 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-34962.401 grad(E)=0.744 E(BOND)=1123.413 E(ANGL)=350.177 | | E(DIHE)=3855.339 E(IMPR)=99.305 E(VDW )=3278.240 E(ELEC)=-43722.292 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=42.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34964.575 grad(E)=0.518 E(BOND)=1122.827 E(ANGL)=349.869 | | E(DIHE)=3855.476 E(IMPR)=99.004 E(VDW )=3280.820 E(ELEC)=-43725.913 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=42.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-34964.914 grad(E)=0.695 E(BOND)=1122.765 E(ANGL)=349.858 | | E(DIHE)=3855.564 E(IMPR)=99.254 E(VDW )=3282.345 E(ELEC)=-43728.006 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=42.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-34966.941 grad(E)=0.837 E(BOND)=1122.509 E(ANGL)=350.084 | | E(DIHE)=3855.403 E(IMPR)=99.728 E(VDW )=3286.024 E(ELEC)=-43734.010 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=42.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-34966.952 grad(E)=0.778 E(BOND)=1122.491 E(ANGL)=350.042 | | E(DIHE)=3855.412 E(IMPR)=99.618 E(VDW )=3285.766 E(ELEC)=-43733.597 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=42.345 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-34967.997 grad(E)=1.087 E(BOND)=1122.235 E(ANGL)=350.661 | | E(DIHE)=3855.235 E(IMPR)=100.227 E(VDW )=3289.162 E(ELEC)=-43738.733 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=42.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-34968.322 grad(E)=0.685 E(BOND)=1122.214 E(ANGL)=350.387 | | E(DIHE)=3855.290 E(IMPR)=99.558 E(VDW )=3288.037 E(ELEC)=-43737.053 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=42.261 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-34969.862 grad(E)=0.478 E(BOND)=1121.681 E(ANGL)=350.339 | | E(DIHE)=3855.243 E(IMPR)=99.281 E(VDW )=3289.690 E(ELEC)=-43739.177 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=42.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-34970.250 grad(E)=0.664 E(BOND)=1121.509 E(ANGL)=350.471 | | E(DIHE)=3855.212 E(IMPR)=99.426 E(VDW )=3291.059 E(ELEC)=-43740.901 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=42.128 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-34971.541 grad(E)=1.039 E(BOND)=1121.262 E(ANGL)=350.171 | | E(DIHE)=3855.174 E(IMPR)=99.846 E(VDW )=3293.988 E(ELEC)=-43744.842 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=42.041 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-34971.657 grad(E)=0.794 E(BOND)=1121.251 E(ANGL)=350.187 | | E(DIHE)=3855.180 E(IMPR)=99.479 E(VDW )=3293.328 E(ELEC)=-43743.966 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=42.059 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34973.386 grad(E)=0.555 E(BOND)=1121.603 E(ANGL)=350.114 | | E(DIHE)=3855.237 E(IMPR)=98.926 E(VDW )=3295.675 E(ELEC)=-43747.833 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=42.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-34973.482 grad(E)=0.681 E(BOND)=1121.816 E(ANGL)=350.163 | | E(DIHE)=3855.256 E(IMPR)=98.975 E(VDW )=3296.384 E(ELEC)=-43748.981 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=42.016 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34975.101 grad(E)=0.604 E(BOND)=1122.919 E(ANGL)=350.399 | | E(DIHE)=3855.223 E(IMPR)=98.810 E(VDW )=3298.666 E(ELEC)=-43754.024 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=42.013 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-34975.174 grad(E)=0.740 E(BOND)=1123.282 E(ANGL)=350.510 | | E(DIHE)=3855.216 E(IMPR)=98.980 E(VDW )=3299.271 E(ELEC)=-43755.340 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=42.013 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34976.877 grad(E)=0.649 E(BOND)=1125.053 E(ANGL)=350.835 | | E(DIHE)=3854.942 E(IMPR)=99.010 E(VDW )=3302.255 E(ELEC)=-43761.822 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=42.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-34976.877 grad(E)=0.653 E(BOND)=1125.069 E(ANGL)=350.839 | | E(DIHE)=3854.940 E(IMPR)=99.017 E(VDW )=3302.276 E(ELEC)=-43761.868 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=42.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34978.638 grad(E)=0.471 E(BOND)=1125.685 E(ANGL)=350.191 | | E(DIHE)=3854.781 E(IMPR)=99.013 E(VDW )=3304.691 E(ELEC)=-43765.822 | | E(HARM)=0.000 E(CDIH)=10.837 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-34978.848 grad(E)=0.623 E(BOND)=1126.159 E(ANGL)=349.996 | | E(DIHE)=3854.710 E(IMPR)=99.323 E(VDW )=3305.878 E(ELEC)=-43767.730 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=41.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-34980.575 grad(E)=0.716 E(BOND)=1126.138 E(ANGL)=349.182 | | E(DIHE)=3854.511 E(IMPR)=99.264 E(VDW )=3309.036 E(ELEC)=-43771.692 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=42.057 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-34980.578 grad(E)=0.690 E(BOND)=1126.120 E(ANGL)=349.200 | | E(DIHE)=3854.518 E(IMPR)=99.236 E(VDW )=3308.921 E(ELEC)=-43771.550 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=42.054 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-34981.439 grad(E)=1.104 E(BOND)=1126.061 E(ANGL)=349.054 | | E(DIHE)=3854.346 E(IMPR)=99.755 E(VDW )=3312.086 E(ELEC)=-43775.832 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=42.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-34981.729 grad(E)=0.698 E(BOND)=1125.989 E(ANGL)=349.052 | | E(DIHE)=3854.401 E(IMPR)=99.165 E(VDW )=3311.019 E(ELEC)=-43774.405 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=42.120 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-34983.302 grad(E)=0.471 E(BOND)=1125.830 E(ANGL)=349.349 | | E(DIHE)=3854.299 E(IMPR)=98.738 E(VDW )=3313.237 E(ELEC)=-43777.828 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=42.190 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-34983.544 grad(E)=0.624 E(BOND)=1125.944 E(ANGL)=349.647 | | E(DIHE)=3854.246 E(IMPR)=98.778 E(VDW )=3314.531 E(ELEC)=-43779.790 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=42.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-34984.929 grad(E)=0.771 E(BOND)=1125.624 E(ANGL)=349.972 | | E(DIHE)=3854.085 E(IMPR)=98.978 E(VDW )=3317.297 E(ELEC)=-43784.067 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=42.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-34984.931 grad(E)=0.737 E(BOND)=1125.625 E(ANGL)=349.950 | | E(DIHE)=3854.092 E(IMPR)=98.930 E(VDW )=3317.177 E(ELEC)=-43783.883 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34986.282 grad(E)=0.603 E(BOND)=1125.174 E(ANGL)=349.795 | | E(DIHE)=3853.995 E(IMPR)=98.933 E(VDW )=3319.815 E(ELEC)=-43787.296 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=42.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-34986.283 grad(E)=0.587 E(BOND)=1125.178 E(ANGL)=349.793 | | E(DIHE)=3853.997 E(IMPR)=98.912 E(VDW )=3319.746 E(ELEC)=-43787.208 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=42.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-34987.466 grad(E)=0.439 E(BOND)=1124.514 E(ANGL)=349.260 | | E(DIHE)=3854.053 E(IMPR)=98.729 E(VDW )=3321.362 E(ELEC)=-43788.708 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=42.516 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-34987.667 grad(E)=0.610 E(BOND)=1124.235 E(ANGL)=349.020 | | E(DIHE)=3854.092 E(IMPR)=98.897 E(VDW )=3322.370 E(ELEC)=-43789.628 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-34988.770 grad(E)=0.711 E(BOND)=1123.883 E(ANGL)=348.427 | | E(DIHE)=3854.113 E(IMPR)=99.255 E(VDW )=3324.990 E(ELEC)=-43792.835 | | E(HARM)=0.000 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=42.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-34988.817 grad(E)=0.582 E(BOND)=1123.895 E(ANGL)=348.496 | | E(DIHE)=3854.108 E(IMPR)=99.050 E(VDW )=3324.544 E(ELEC)=-43792.296 | | E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=42.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34990.140 grad(E)=0.443 E(BOND)=1124.324 E(ANGL)=348.409 | | E(DIHE)=3854.063 E(IMPR)=98.939 E(VDW )=3326.542 E(ELEC)=-43795.850 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=42.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-34990.238 grad(E)=0.564 E(BOND)=1124.580 E(ANGL)=348.447 | | E(DIHE)=3854.050 E(IMPR)=99.082 E(VDW )=3327.264 E(ELEC)=-43797.116 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=42.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-34991.403 grad(E)=0.800 E(BOND)=1125.790 E(ANGL)=348.486 | | E(DIHE)=3854.104 E(IMPR)=99.286 E(VDW )=3329.787 E(ELEC)=-43802.333 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=42.689 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-34991.422 grad(E)=0.708 E(BOND)=1125.624 E(ANGL)=348.461 | | E(DIHE)=3854.097 E(IMPR)=99.173 E(VDW )=3329.503 E(ELEC)=-43801.754 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=42.688 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-34992.564 grad(E)=0.590 E(BOND)=1126.643 E(ANGL)=348.374 | | E(DIHE)=3854.101 E(IMPR)=99.028 E(VDW )=3331.733 E(ELEC)=-43805.887 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=42.660 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-34992.565 grad(E)=0.569 E(BOND)=1126.600 E(ANGL)=348.372 | | E(DIHE)=3854.101 E(IMPR)=99.007 E(VDW )=3331.655 E(ELEC)=-43805.744 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=42.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34993.663 grad(E)=0.394 E(BOND)=1126.659 E(ANGL)=348.006 | | E(DIHE)=3853.996 E(IMPR)=98.820 E(VDW )=3333.014 E(ELEC)=-43807.548 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=42.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-34994.015 grad(E)=0.544 E(BOND)=1126.936 E(ANGL)=347.792 | | E(DIHE)=3853.900 E(IMPR)=98.945 E(VDW )=3334.350 E(ELEC)=-43809.291 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=42.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-34995.114 grad(E)=0.734 E(BOND)=1127.153 E(ANGL)=347.259 | | E(DIHE)=3853.899 E(IMPR)=99.433 E(VDW )=3336.668 E(ELEC)=-43812.845 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=42.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-34995.147 grad(E)=0.621 E(BOND)=1127.078 E(ANGL)=347.311 | | E(DIHE)=3853.898 E(IMPR)=99.244 E(VDW )=3336.323 E(ELEC)=-43812.324 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=42.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-34996.304 grad(E)=0.519 E(BOND)=1127.551 E(ANGL)=347.149 | | E(DIHE)=3853.874 E(IMPR)=99.240 E(VDW )=3338.286 E(ELEC)=-43815.690 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=42.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-34996.305 grad(E)=0.530 E(BOND)=1127.567 E(ANGL)=347.150 | | E(DIHE)=3853.873 E(IMPR)=99.254 E(VDW )=3338.329 E(ELEC)=-43815.763 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=42.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-34997.359 grad(E)=0.467 E(BOND)=1127.789 E(ANGL)=347.360 | | E(DIHE)=3853.949 E(IMPR)=99.131 E(VDW )=3339.795 E(ELEC)=-43818.557 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=42.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-34997.432 grad(E)=0.598 E(BOND)=1127.940 E(ANGL)=347.478 | | E(DIHE)=3853.976 E(IMPR)=99.237 E(VDW )=3340.297 E(ELEC)=-43819.501 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=42.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34998.267 grad(E)=0.697 E(BOND)=1127.779 E(ANGL)=347.757 | | E(DIHE)=3854.005 E(IMPR)=99.552 E(VDW )=3342.179 E(ELEC)=-43822.548 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=42.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-34998.327 grad(E)=0.540 E(BOND)=1127.769 E(ANGL)=347.674 | | E(DIHE)=3853.998 E(IMPR)=99.333 E(VDW )=3341.788 E(ELEC)=-43821.924 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=42.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-34999.317 grad(E)=0.398 E(BOND)=1126.912 E(ANGL)=347.545 | | E(DIHE)=3854.053 E(IMPR)=99.197 E(VDW )=3342.972 E(ELEC)=-43822.976 | | E(HARM)=0.000 E(CDIH)=10.778 E(NCS )=0.000 E(NOE )=42.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-34999.468 grad(E)=0.543 E(BOND)=1126.537 E(ANGL)=347.547 | | E(DIHE)=3854.087 E(IMPR)=99.322 E(VDW )=3343.658 E(ELEC)=-43823.573 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=42.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-35000.132 grad(E)=0.841 E(BOND)=1125.418 E(ANGL)=347.408 | | E(DIHE)=3854.253 E(IMPR)=99.542 E(VDW )=3345.499 E(ELEC)=-43825.141 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=42.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-35000.273 grad(E)=0.571 E(BOND)=1125.692 E(ANGL)=347.411 | | E(DIHE)=3854.202 E(IMPR)=99.246 E(VDW )=3344.951 E(ELEC)=-43824.681 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=42.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35001.233 grad(E)=0.422 E(BOND)=1125.282 E(ANGL)=347.438 | | E(DIHE)=3854.212 E(IMPR)=99.252 E(VDW )=3346.202 E(ELEC)=-43826.447 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=41.990 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-35001.269 grad(E)=0.505 E(BOND)=1125.232 E(ANGL)=347.473 | | E(DIHE)=3854.216 E(IMPR)=99.361 E(VDW )=3346.503 E(ELEC)=-43826.865 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=41.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35002.265 grad(E)=0.378 E(BOND)=1125.504 E(ANGL)=347.902 | | E(DIHE)=3854.098 E(IMPR)=99.324 E(VDW )=3347.657 E(ELEC)=-43829.473 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=41.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-35002.351 grad(E)=0.487 E(BOND)=1125.695 E(ANGL)=348.123 | | E(DIHE)=3854.053 E(IMPR)=99.460 E(VDW )=3348.116 E(ELEC)=-43830.493 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=41.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35003.129 grad(E)=0.660 E(BOND)=1126.223 E(ANGL)=348.199 | | E(DIHE)=3853.861 E(IMPR)=99.774 E(VDW )=3349.669 E(ELEC)=-43833.532 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=41.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-35003.170 grad(E)=0.532 E(BOND)=1126.085 E(ANGL)=348.160 | | E(DIHE)=3853.895 E(IMPR)=99.608 E(VDW )=3349.382 E(ELEC)=-43832.979 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35004.098 grad(E)=0.411 E(BOND)=1126.439 E(ANGL)=347.842 | | E(DIHE)=3853.736 E(IMPR)=99.556 E(VDW )=3350.595 E(ELEC)=-43834.987 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=41.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-35004.115 grad(E)=0.468 E(BOND)=1126.527 E(ANGL)=347.814 | | E(DIHE)=3853.712 E(IMPR)=99.614 E(VDW )=3350.784 E(ELEC)=-43835.295 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=41.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35004.997 grad(E)=0.454 E(BOND)=1126.862 E(ANGL)=347.502 | | E(DIHE)=3853.708 E(IMPR)=99.469 E(VDW )=3351.710 E(ELEC)=-43836.993 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=41.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-35005.044 grad(E)=0.569 E(BOND)=1127.016 E(ANGL)=347.449 | | E(DIHE)=3853.708 E(IMPR)=99.531 E(VDW )=3351.984 E(ELEC)=-43837.485 | | E(HARM)=0.000 E(CDIH)=10.942 E(NCS )=0.000 E(NOE )=41.810 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35005.766 grad(E)=0.590 E(BOND)=1127.881 E(ANGL)=347.470 | | E(DIHE)=3853.709 E(IMPR)=99.226 E(VDW )=3353.179 E(ELEC)=-43839.964 | | E(HARM)=0.000 E(CDIH)=10.901 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35005.804 grad(E)=0.470 E(BOND)=1127.690 E(ANGL)=347.446 | | E(DIHE)=3853.708 E(IMPR)=99.172 E(VDW )=3352.958 E(ELEC)=-43839.513 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=41.827 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35006.551 grad(E)=0.356 E(BOND)=1128.116 E(ANGL)=347.532 | | E(DIHE)=3853.652 E(IMPR)=99.047 E(VDW )=3353.624 E(ELEC)=-43841.224 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=41.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-35006.745 grad(E)=0.519 E(BOND)=1128.600 E(ANGL)=347.686 | | E(DIHE)=3853.609 E(IMPR)=99.133 E(VDW )=3354.187 E(ELEC)=-43842.643 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=41.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-35007.213 grad(E)=0.783 E(BOND)=1129.093 E(ANGL)=348.018 | | E(DIHE)=3853.638 E(IMPR)=99.194 E(VDW )=3355.240 E(ELEC)=-43845.150 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=41.900 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-35007.371 grad(E)=0.493 E(BOND)=1128.876 E(ANGL)=347.875 | | E(DIHE)=3853.627 E(IMPR)=98.952 E(VDW )=3354.883 E(ELEC)=-43844.314 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=41.883 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35008.157 grad(E)=0.325 E(BOND)=1128.569 E(ANGL)=347.896 | | E(DIHE)=3853.682 E(IMPR)=98.636 E(VDW )=3355.337 E(ELEC)=-43845.097 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=41.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35008.291 grad(E)=0.428 E(BOND)=1128.489 E(ANGL)=347.975 | | E(DIHE)=3853.719 E(IMPR)=98.595 E(VDW )=3355.626 E(ELEC)=-43845.578 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=41.959 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35009.103 grad(E)=0.407 E(BOND)=1127.794 E(ANGL)=347.820 | | E(DIHE)=3853.672 E(IMPR)=98.636 E(VDW )=3355.987 E(ELEC)=-43845.936 | | E(HARM)=0.000 E(CDIH)=10.913 E(NCS )=0.000 E(NOE )=42.011 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35009.129 grad(E)=0.484 E(BOND)=1127.687 E(ANGL)=347.811 | | E(DIHE)=3853.663 E(IMPR)=98.719 E(VDW )=3356.067 E(ELEC)=-43846.010 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=42.022 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-35009.671 grad(E)=0.659 E(BOND)=1127.123 E(ANGL)=347.964 | | E(DIHE)=3853.672 E(IMPR)=98.748 E(VDW )=3356.541 E(ELEC)=-43846.673 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=42.065 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35009.748 grad(E)=0.471 E(BOND)=1127.230 E(ANGL)=347.898 | | E(DIHE)=3853.669 E(IMPR)=98.596 E(VDW )=3356.414 E(ELEC)=-43846.502 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=42.053 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35010.494 grad(E)=0.345 E(BOND)=1126.952 E(ANGL)=348.047 | | E(DIHE)=3853.734 E(IMPR)=98.406 E(VDW )=3356.736 E(ELEC)=-43847.346 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=42.074 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-35010.550 grad(E)=0.437 E(BOND)=1126.909 E(ANGL)=348.139 | | E(DIHE)=3853.760 E(IMPR)=98.442 E(VDW )=3356.856 E(ELEC)=-43847.648 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=42.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-35011.203 grad(E)=0.519 E(BOND)=1126.661 E(ANGL)=348.313 | | E(DIHE)=3853.753 E(IMPR)=98.580 E(VDW )=3357.108 E(ELEC)=-43848.674 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=42.109 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35011.205 grad(E)=0.494 E(BOND)=1126.666 E(ANGL)=348.301 | | E(DIHE)=3853.753 E(IMPR)=98.554 E(VDW )=3357.096 E(ELEC)=-43848.627 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=42.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35011.883 grad(E)=0.415 E(BOND)=1126.471 E(ANGL)=348.230 | | E(DIHE)=3853.725 E(IMPR)=98.508 E(VDW )=3357.267 E(ELEC)=-43849.166 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=42.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35011.884 grad(E)=0.430 E(BOND)=1126.470 E(ANGL)=348.232 | | E(DIHE)=3853.724 E(IMPR)=98.520 E(VDW )=3357.274 E(ELEC)=-43849.186 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=42.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35012.468 grad(E)=0.420 E(BOND)=1126.330 E(ANGL)=347.787 | | E(DIHE)=3853.744 E(IMPR)=98.618 E(VDW )=3357.323 E(ELEC)=-43849.309 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=42.133 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35012.478 grad(E)=0.477 E(BOND)=1126.325 E(ANGL)=347.733 | | E(DIHE)=3853.747 E(IMPR)=98.679 E(VDW )=3357.332 E(ELEC)=-43849.327 | | E(HARM)=0.000 E(CDIH)=10.901 E(NCS )=0.000 E(NOE )=42.133 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35013.111 grad(E)=0.380 E(BOND)=1126.486 E(ANGL)=347.304 | | E(DIHE)=3853.810 E(IMPR)=98.709 E(VDW )=3357.356 E(ELEC)=-43849.795 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=42.137 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35013.114 grad(E)=0.405 E(BOND)=1126.508 E(ANGL)=347.279 | | E(DIHE)=3853.815 E(IMPR)=98.736 E(VDW )=3357.358 E(ELEC)=-43849.828 | | E(HARM)=0.000 E(CDIH)=10.881 E(NCS )=0.000 E(NOE )=42.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35013.779 grad(E)=0.285 E(BOND)=1126.938 E(ANGL)=347.156 | | E(DIHE)=3853.818 E(IMPR)=98.644 E(VDW )=3357.384 E(ELEC)=-43850.785 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=42.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-35013.941 grad(E)=0.395 E(BOND)=1127.401 E(ANGL)=347.135 | | E(DIHE)=3853.825 E(IMPR)=98.713 E(VDW )=3357.413 E(ELEC)=-43851.542 | | E(HARM)=0.000 E(CDIH)=10.948 E(NCS )=0.000 E(NOE )=42.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-35014.601 grad(E)=0.521 E(BOND)=1128.487 E(ANGL)=347.188 | | E(DIHE)=3853.797 E(IMPR)=98.779 E(VDW )=3357.344 E(ELEC)=-43853.311 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=42.170 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-35014.618 grad(E)=0.447 E(BOND)=1128.312 E(ANGL)=347.164 | | E(DIHE)=3853.800 E(IMPR)=98.713 E(VDW )=3357.351 E(ELEC)=-43853.072 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=42.170 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35015.164 grad(E)=0.500 E(BOND)=1128.820 E(ANGL)=347.040 | | E(DIHE)=3853.784 E(IMPR)=98.719 E(VDW )=3357.246 E(ELEC)=-43853.822 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=42.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-35015.185 grad(E)=0.413 E(BOND)=1128.714 E(ANGL)=347.046 | | E(DIHE)=3853.786 E(IMPR)=98.650 E(VDW )=3357.261 E(ELEC)=-43853.702 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=42.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35015.792 grad(E)=0.342 E(BOND)=1128.454 E(ANGL)=346.852 | | E(DIHE)=3853.750 E(IMPR)=98.523 E(VDW )=3357.098 E(ELEC)=-43853.482 | | E(HARM)=0.000 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=42.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-35015.839 grad(E)=0.440 E(BOND)=1128.404 E(ANGL)=346.809 | | E(DIHE)=3853.738 E(IMPR)=98.571 E(VDW )=3357.041 E(ELEC)=-43853.400 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=42.126 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35016.346 grad(E)=0.554 E(BOND)=1127.914 E(ANGL)=346.643 | | E(DIHE)=3853.617 E(IMPR)=98.658 E(VDW )=3356.834 E(ELEC)=-43852.986 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=42.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35016.373 grad(E)=0.446 E(BOND)=1127.981 E(ANGL)=346.659 | | E(DIHE)=3853.639 E(IMPR)=98.564 E(VDW )=3356.870 E(ELEC)=-43853.063 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=42.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35016.986 grad(E)=0.351 E(BOND)=1127.663 E(ANGL)=346.684 | | E(DIHE)=3853.485 E(IMPR)=98.541 E(VDW )=3356.732 E(ELEC)=-43853.061 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=42.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35017.000 grad(E)=0.404 E(BOND)=1127.630 E(ANGL)=346.702 | | E(DIHE)=3853.458 E(IMPR)=98.590 E(VDW )=3356.710 E(ELEC)=-43853.060 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=42.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35017.556 grad(E)=0.421 E(BOND)=1127.474 E(ANGL)=346.953 | | E(DIHE)=3853.428 E(IMPR)=98.538 E(VDW )=3356.508 E(ELEC)=-43853.382 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=41.977 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35017.559 grad(E)=0.454 E(BOND)=1127.471 E(ANGL)=346.980 | | E(DIHE)=3853.426 E(IMPR)=98.558 E(VDW )=3356.492 E(ELEC)=-43853.409 | | E(HARM)=0.000 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=41.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35018.047 grad(E)=0.427 E(BOND)=1127.246 E(ANGL)=347.194 | | E(DIHE)=3853.469 E(IMPR)=98.508 E(VDW )=3356.208 E(ELEC)=-43853.534 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.923 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35018.055 grad(E)=0.377 E(BOND)=1127.260 E(ANGL)=347.162 | | E(DIHE)=3853.464 E(IMPR)=98.473 E(VDW )=3356.239 E(ELEC)=-43853.520 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 4.028 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.208 E(NOE)= 2.160 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.441 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.221 E(NOE)= 2.432 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.759 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.299 E(NOE)= 4.464 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 92 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 112 ALA HA R= 4.794 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.055 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.155 E(NOE)= 1.198 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.303 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.459 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.834 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.214 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.134 E(NOE)= 0.891 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 4.028 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.208 E(NOE)= 2.160 ========== spectrum 1 restraint 570 ========== set-i-atoms 96 GLU HN set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 5.488 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.917 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.516 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.441 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.221 E(NOE)= 2.432 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.053 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.062 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.759 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.299 E(NOE)= 4.464 ========== spectrum 1 restraint 1173 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 60 TYR HD1 60 TYR HD2 R= 4.999 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.943 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 1362 ========== set-i-atoms 35 MET HG1 35 MET HG2 set-j-atoms 87 LEU HD11 87 LEU HD12 87 LEU HD13 87 LEU HD21 87 LEU HD22 87 LEU HD23 R= 4.182 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.122 E(NOE)= 0.745 ========== 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= 4.139 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 1529 ========== set-i-atoms 58 ARG HD1 58 ARG HD2 set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 3.752 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.172 E(NOE)= 1.472 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.456 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.873 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.143 E(NOE)= 1.028 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 22 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 22 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.205329E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 95 TYR C 96 GLU N 96 GLU CA 96 GLU C Dihedral= -118.846 Energy= 0.012 C= 1.000 Equil= -141.000 Delta= -6.154 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.975 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.974703 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.677 250.000 ( 45 C | 46 N ) 1.278 1.329 -0.051 0.662 250.000 ( 52 C | 53 N ) 1.270 1.329 -0.059 0.875 250.000 ( 86 CG | 86 ND2 ) 1.278 1.328 -0.050 0.634 250.000 ( 102 C | 103 N ) 1.278 1.329 -0.051 0.650 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192260E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 CB | 25 OG | 25 HG ) 104.402 109.497 -5.095 0.395 50.000 ( 36 N | 36 CA | 36 HA ) 101.289 108.051 -6.761 0.696 50.000 ( 36 HA | 36 CA | 36 C ) 102.533 108.991 -6.459 0.635 50.000 ( 36 CB | 36 CA | 36 C ) 115.200 110.109 5.090 1.973 250.000 ( 36 HB2 | 36 CB | 36 CG ) 104.159 109.283 -5.125 0.400 50.000 ( 38 HH11| 38 NH1 | 38 HH12) 113.409 120.002 -6.592 0.662 50.000 ( 42 HN | 42 N | 42 CA ) 125.140 119.237 5.903 0.531 50.000 ( 41 C | 42 N | 42 HN ) 113.661 119.249 -5.588 0.476 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.900 120.002 -5.102 0.396 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.151 120.002 -5.850 0.521 50.000 ( 58 CB | 58 CA | 58 C ) 104.507 110.109 -5.603 2.391 250.000 ( 58 HD2 | 58 CD | 58 NE ) 103.298 108.903 -5.605 0.478 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.191 120.002 -5.810 0.514 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 119.694 125.190 -5.495 0.460 50.000 ( 90 HB | 90 CB | 90 CG1 ) 102.865 108.128 -5.263 0.422 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 114.702 120.002 -5.300 0.428 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.894 120.002 -5.108 0.397 50.000 ( 132 HN | 132 N | 132 CA ) 111.565 119.237 -7.672 0.897 50.000 ( 132 N | 132 CA | 132 CB ) 105.027 110.476 -5.450 2.262 250.000 ( 132 CG | 132 CD1 | 132 HD1 ) 113.325 119.454 -6.129 0.572 50.000 ( 132 HD1 | 132 CD1 | 132 CE1 ) 125.825 119.943 5.881 0.527 50.000 ( 131 C | 132 N | 132 HN ) 124.853 119.249 5.604 0.478 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 114.872 120.002 -5.130 0.401 50.000 ( 173 N | 173 CA | 173 C ) 104.994 111.140 -6.146 2.876 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 0.996 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.996466 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) -174.301 180.000 -5.699 0.989 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.814 180.000 -5.186 0.819 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -171.978 180.000 -8.022 1.960 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.106 180.000 -5.894 1.058 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -173.297 180.000 -6.703 1.369 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 171.455 180.000 8.545 2.224 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 171.448 180.000 8.552 2.228 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.988 180.000 -7.012 1.498 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 173.063 180.000 6.937 1.466 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -166.432 180.000 -13.568 5.608 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 172.472 180.000 7.528 1.726 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.941 180.000 5.059 0.779 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 174.779 180.000 5.221 0.830 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.532 180.000 5.468 0.911 100.000 0 ( 109 CA | 109 C | 110 N | 110 CA ) -173.342 180.000 -6.658 1.350 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.935 180.000 -8.065 1.981 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -171.150 180.000 -8.850 2.386 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) -171.088 180.000 -8.912 2.419 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.267 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.26741 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9271 SELRPN: 2794 atoms have been selected out of 9271 SELRPN: 2794 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19431 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35274.840 grad(E)=2.587 E(BOND)=1127.260 E(ANGL)=185.202 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3356.239 E(ELEC)=-43853.520 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.2192 ----------------------- | Etotal =-21052.068 grad(E)=67.531 E(BOND)=5483.194 E(ANGL)=9245.220 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3612.868 E(ELEC)=-43303.328 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-35275.016 grad(E)=2.590 E(BOND)=1126.237 E(ANGL)=184.315 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3356.004 E(ELEC)=-43851.550 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-35275.305 grad(E)=2.588 E(BOND)=1126.893 E(ANGL)=184.559 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3355.845 E(ELEC)=-43852.582 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-35275.521 grad(E)=2.593 E(BOND)=1128.334 E(ANGL)=185.117 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3355.571 E(ELEC)=-43854.521 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-35276.298 grad(E)=2.589 E(BOND)=1128.423 E(ANGL)=185.128 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3355.074 E(ELEC)=-43854.903 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-35276.616 grad(E)=2.595 E(BOND)=1128.923 E(ANGL)=185.209 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3354.602 E(ELEC)=-43855.329 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0013 ----------------------- | Etotal =-35276.800 grad(E)=2.642 E(BOND)=1125.393 E(ANGL)=183.933 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3353.635 E(ELEC)=-43849.740 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-35277.214 grad(E)=2.599 E(BOND)=1126.820 E(ANGL)=184.244 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3354.026 E(ELEC)=-43852.283 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-35277.624 grad(E)=2.589 E(BOND)=1127.726 E(ANGL)=185.266 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3353.532 E(ELEC)=-43854.126 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-35277.669 grad(E)=2.586 E(BOND)=1127.432 E(ANGL)=184.966 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3353.640 E(ELEC)=-43853.686 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-35277.795 grad(E)=2.585 E(BOND)=1127.347 E(ANGL)=184.985 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3353.472 E(ELEC)=-43853.578 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0037 ----------------------- | Etotal =-35278.660 grad(E)=2.590 E(BOND)=1126.705 E(ANGL)=185.217 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3352.014 E(ELEC)=-43852.575 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0048 ----------------------- | Etotal =-35279.065 grad(E)=2.609 E(BOND)=1126.220 E(ANGL)=185.683 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3350.261 E(ELEC)=-43851.208 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-35278.743 grad(E)=2.656 E(BOND)=1124.987 E(ANGL)=185.316 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3347.381 E(ELEC)=-43846.405 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-35279.691 grad(E)=2.590 E(BOND)=1125.486 E(ANGL)=185.025 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3348.902 E(ELEC)=-43849.083 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-35279.934 grad(E)=2.586 E(BOND)=1125.864 E(ANGL)=184.882 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3348.491 E(ELEC)=-43849.150 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-35279.998 grad(E)=2.586 E(BOND)=1126.296 E(ANGL)=184.779 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3348.153 E(ELEC)=-43849.204 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-35280.194 grad(E)=2.586 E(BOND)=1127.513 E(ANGL)=185.011 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3347.821 E(ELEC)=-43850.518 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0021 ----------------------- | Etotal =-35280.484 grad(E)=2.599 E(BOND)=1131.822 E(ANGL)=185.948 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3346.720 E(ELEC)=-43854.953 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-35281.038 grad(E)=2.591 E(BOND)=1132.730 E(ANGL)=184.429 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3345.216 E(ELEC)=-43853.393 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-35281.049 grad(E)=2.594 E(BOND)=1132.908 E(ANGL)=184.224 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3344.977 E(ELEC)=-43853.137 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-35281.673 grad(E)=2.589 E(BOND)=1130.975 E(ANGL)=184.057 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3343.701 E(ELEC)=-43850.384 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0010 ----------------------- | Etotal =-35282.191 grad(E)=2.592 E(BOND)=1127.481 E(ANGL)=183.831 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3341.185 E(ELEC)=-43844.668 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0016 ----------------------- | Etotal =-35281.254 grad(E)=2.645 E(BOND)=1129.395 E(ANGL)=189.589 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3338.161 E(ELEC)=-43848.379 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-35282.524 grad(E)=2.587 E(BOND)=1127.716 E(ANGL)=185.585 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3340.130 E(ELEC)=-43845.934 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-35282.654 grad(E)=2.588 E(BOND)=1125.428 E(ANGL)=184.304 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3339.594 E(ELEC)=-43841.960 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-35282.655 grad(E)=2.589 E(BOND)=1125.225 E(ANGL)=184.196 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3339.546 E(ELEC)=-43841.600 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-35282.901 grad(E)=2.588 E(BOND)=1124.867 E(ANGL)=184.263 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3339.093 E(ELEC)=-43841.104 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0027 ----------------------- | Etotal =-35283.754 grad(E)=2.597 E(BOND)=1122.845 E(ANGL)=184.885 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3335.923 E(ELEC)=-43837.386 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-35284.434 grad(E)=2.595 E(BOND)=1125.853 E(ANGL)=186.401 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3333.002 E(ELEC)=-43839.669 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0003 ----------------------- | Etotal =-35284.550 grad(E)=2.588 E(BOND)=1124.811 E(ANGL)=185.938 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3333.773 E(ELEC)=-43839.052 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-35284.443 grad(E)=2.608 E(BOND)=1123.600 E(ANGL)=182.742 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3333.064 E(ELEC)=-43833.827 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-35284.662 grad(E)=2.586 E(BOND)=1124.273 E(ANGL)=184.485 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3333.475 E(ELEC)=-43836.874 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35284.782 grad(E)=2.586 E(BOND)=1125.539 E(ANGL)=184.374 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3333.324 E(ELEC)=-43837.999 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-35285.447 grad(E)=2.589 E(BOND)=1137.267 E(ANGL)=183.428 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3332.000 E(ELEC)=-43848.121 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0011 ----------------------- | Etotal =-35285.500 grad(E)=2.593 E(BOND)=1141.781 E(ANGL)=183.099 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3331.524 E(ELEC)=-43851.882 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-35286.220 grad(E)=2.611 E(BOND)=1140.038 E(ANGL)=185.622 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3329.097 E(ELEC)=-43850.957 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-35286.234 grad(E)=2.605 E(BOND)=1140.208 E(ANGL)=185.265 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3329.388 E(ELEC)=-43851.074 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-35286.911 grad(E)=2.590 E(BOND)=1128.526 E(ANGL)=184.401 | | E(DIHE)=3853.464 E(IMPR)=3.648 E(VDW )=3326.968 E(ELEC)=-43836.785 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | 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 | ------------------------------------------------------------------------------- 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 9271 X-PLOR> vector do (refx=x) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1229169 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 =-38369.682 grad(E)=2.310 E(BOND)=1128.526 E(ANGL)=184.401 | | E(DIHE)=770.693 E(IMPR)=3.648 E(VDW )=3326.968 E(ELEC)=-43836.785 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38379.159 grad(E)=2.083 E(BOND)=1124.795 E(ANGL)=185.201 | | E(DIHE)=770.808 E(IMPR)=3.755 E(VDW )=3325.403 E(ELEC)=-43840.620 | | E(HARM)=0.006 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38418.107 grad(E)=2.279 E(BOND)=1117.172 E(ANGL)=202.518 | | E(DIHE)=771.975 E(IMPR)=5.034 E(VDW )=3312.708 E(ELEC)=-43873.432 | | E(HARM)=0.583 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-38460.326 grad(E)=2.101 E(BOND)=1104.492 E(ANGL)=230.995 | | E(DIHE)=771.953 E(IMPR)=8.532 E(VDW )=3299.256 E(ELEC)=-43920.677 | | E(HARM)=2.586 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=36.611 | | 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= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-38460.866 grad(E)=1.859 E(BOND)=1102.363 E(ANGL)=227.200 | | E(DIHE)=771.940 E(IMPR)=8.093 E(VDW )=3300.495 E(ELEC)=-43915.901 | | E(HARM)=2.304 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=36.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-38499.557 grad(E)=1.500 E(BOND)=1094.569 E(ANGL)=237.553 | | E(DIHE)=772.473 E(IMPR)=12.017 E(VDW )=3283.689 E(ELEC)=-43942.816 | | E(HARM)=4.385 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=34.100 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-38506.559 grad(E)=2.118 E(BOND)=1098.890 E(ANGL)=248.610 | | E(DIHE)=772.948 E(IMPR)=15.247 E(VDW )=3273.829 E(ELEC)=-43960.233 | | E(HARM)=6.320 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=32.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-38526.616 grad(E)=2.556 E(BOND)=1112.623 E(ANGL)=268.409 | | E(DIHE)=774.224 E(IMPR)=25.790 E(VDW )=3246.593 E(ELEC)=-44003.026 | | E(HARM)=12.909 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=28.084 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-38535.858 grad(E)=1.506 E(BOND)=1096.690 E(ANGL)=258.672 | | E(DIHE)=773.702 E(IMPR)=21.591 E(VDW )=3255.724 E(ELEC)=-43987.698 | | E(HARM)=10.158 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=29.511 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38556.150 grad(E)=1.156 E(BOND)=1096.139 E(ANGL)=255.197 | | E(DIHE)=773.960 E(IMPR)=24.783 E(VDW )=3249.213 E(ELEC)=-43999.867 | | E(HARM)=12.116 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=28.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-38559.290 grad(E)=1.580 E(BOND)=1101.079 E(ANGL)=254.874 | | E(DIHE)=774.136 E(IMPR)=26.797 E(VDW )=3245.687 E(ELEC)=-44006.920 | | E(HARM)=13.443 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=27.492 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38575.671 grad(E)=1.701 E(BOND)=1107.111 E(ANGL)=254.506 | | E(DIHE)=775.133 E(IMPR)=32.671 E(VDW )=3239.680 E(ELEC)=-44032.349 | | E(HARM)=17.600 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=25.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-38577.267 grad(E)=1.270 E(BOND)=1102.360 E(ANGL)=253.405 | | E(DIHE)=774.888 E(IMPR)=31.233 E(VDW )=3240.929 E(ELEC)=-44026.490 | | E(HARM)=16.528 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=25.843 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-38592.714 grad(E)=1.036 E(BOND)=1099.115 E(ANGL)=253.657 | | E(DIHE)=775.057 E(IMPR)=33.882 E(VDW )=3241.586 E(ELEC)=-44043.501 | | E(HARM)=18.805 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=24.958 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-38594.709 grad(E)=1.408 E(BOND)=1101.055 E(ANGL)=255.004 | | E(DIHE)=775.165 E(IMPR)=35.331 E(VDW )=3242.092 E(ELEC)=-44052.253 | | E(HARM)=20.127 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38609.036 grad(E)=1.346 E(BOND)=1095.122 E(ANGL)=257.814 | | E(DIHE)=775.492 E(IMPR)=39.039 E(VDW )=3246.250 E(ELEC)=-44076.899 | | E(HARM)=24.474 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=23.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-38609.503 grad(E)=1.127 E(BOND)=1094.350 E(ANGL)=256.894 | | E(DIHE)=775.433 E(IMPR)=38.446 E(VDW )=3245.545 E(ELEC)=-44073.174 | | E(HARM)=23.751 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=23.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-38621.818 grad(E)=0.952 E(BOND)=1090.916 E(ANGL)=256.992 | | E(DIHE)=775.732 E(IMPR)=40.008 E(VDW )=3247.114 E(ELEC)=-44085.952 | | E(HARM)=26.302 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=23.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-38623.007 grad(E)=1.241 E(BOND)=1091.769 E(ANGL)=257.836 | | E(DIHE)=775.868 E(IMPR)=40.705 E(VDW )=3247.869 E(ELEC)=-44091.219 | | E(HARM)=27.459 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=23.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38634.980 grad(E)=1.136 E(BOND)=1091.085 E(ANGL)=260.962 | | E(DIHE)=776.354 E(IMPR)=43.080 E(VDW )=3247.610 E(ELEC)=-44112.477 | | E(HARM)=31.873 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=22.752 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-38635.138 grad(E)=1.008 E(BOND)=1090.256 E(ANGL)=260.378 | | E(DIHE)=776.300 E(IMPR)=42.819 E(VDW )=3247.604 E(ELEC)=-44110.296 | | E(HARM)=31.385 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=22.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-38645.854 grad(E)=0.802 E(BOND)=1089.087 E(ANGL)=262.675 | | E(DIHE)=776.696 E(IMPR)=44.022 E(VDW )=3243.902 E(ELEC)=-44122.551 | | E(HARM)=34.273 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=22.443 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-38647.516 grad(E)=1.120 E(BOND)=1091.096 E(ANGL)=265.098 | | E(DIHE)=776.940 E(IMPR)=44.783 E(VDW )=3241.892 E(ELEC)=-44129.643 | | E(HARM)=36.094 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=22.268 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38658.095 grad(E)=1.217 E(BOND)=1091.230 E(ANGL)=270.240 | | E(DIHE)=777.689 E(IMPR)=46.165 E(VDW )=3234.539 E(ELEC)=-44145.119 | | E(HARM)=41.051 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=21.893 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38658.312 grad(E)=1.058 E(BOND)=1090.208 E(ANGL)=269.291 | | E(DIHE)=777.591 E(IMPR)=45.973 E(VDW )=3235.413 E(ELEC)=-44143.191 | | E(HARM)=40.387 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=21.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38668.928 grad(E)=0.886 E(BOND)=1089.199 E(ANGL)=273.633 | | E(DIHE)=778.366 E(IMPR)=47.211 E(VDW )=3229.203 E(ELEC)=-44156.120 | | E(HARM)=44.566 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-38669.023 grad(E)=0.972 E(BOND)=1089.739 E(ANGL)=274.309 | | E(DIHE)=778.451 E(IMPR)=47.353 E(VDW )=3228.588 E(ELEC)=-44157.466 | | E(HARM)=45.034 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=21.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38676.992 grad(E)=0.983 E(BOND)=1088.062 E(ANGL)=281.469 | | E(DIHE)=779.266 E(IMPR)=49.021 E(VDW )=3224.552 E(ELEC)=-44172.909 | | E(HARM)=49.592 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=20.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-38677.110 grad(E)=0.877 E(BOND)=1087.615 E(ANGL)=280.514 | | E(DIHE)=779.176 E(IMPR)=48.830 E(VDW )=3224.961 E(ELEC)=-44171.253 | | E(HARM)=49.077 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=20.894 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38683.605 grad(E)=0.830 E(BOND)=1085.419 E(ANGL)=284.958 | | E(DIHE)=779.940 E(IMPR)=50.177 E(VDW )=3223.166 E(ELEC)=-44183.480 | | E(HARM)=52.419 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=20.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-38683.605 grad(E)=0.827 E(BOND)=1085.410 E(ANGL)=284.935 | | E(DIHE)=779.937 E(IMPR)=50.171 E(VDW )=3223.173 E(ELEC)=-44183.430 | | E(HARM)=52.405 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=20.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38690.119 grad(E)=0.726 E(BOND)=1084.919 E(ANGL)=287.083 | | E(DIHE)=780.597 E(IMPR)=51.339 E(VDW )=3222.320 E(ELEC)=-44195.416 | | E(HARM)=55.216 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=20.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-38690.201 grad(E)=0.812 E(BOND)=1085.303 E(ANGL)=287.521 | | E(DIHE)=780.683 E(IMPR)=51.495 E(VDW )=3222.228 E(ELEC)=-44196.921 | | E(HARM)=55.589 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=20.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38695.807 grad(E)=0.890 E(BOND)=1086.717 E(ANGL)=290.271 | | E(DIHE)=781.471 E(IMPR)=52.976 E(VDW )=3221.818 E(ELEC)=-44211.396 | | E(HARM)=58.866 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=19.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-38695.858 grad(E)=0.815 E(BOND)=1086.251 E(ANGL)=289.923 | | E(DIHE)=781.400 E(IMPR)=52.840 E(VDW )=3221.842 E(ELEC)=-44210.139 | | E(HARM)=58.568 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=19.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38702.119 grad(E)=0.676 E(BOND)=1085.105 E(ANGL)=292.815 | | E(DIHE)=782.071 E(IMPR)=54.733 E(VDW )=3222.809 E(ELEC)=-44224.035 | | E(HARM)=61.766 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=19.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-38702.195 grad(E)=0.746 E(BOND)=1085.400 E(ANGL)=293.322 | | E(DIHE)=782.156 E(IMPR)=54.978 E(VDW )=3222.947 E(ELEC)=-44225.739 | | E(HARM)=62.180 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=19.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38707.140 grad(E)=0.799 E(BOND)=1085.008 E(ANGL)=295.685 | | E(DIHE)=782.668 E(IMPR)=56.920 E(VDW )=3223.556 E(ELEC)=-44238.502 | | E(HARM)=65.275 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=19.159 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-38707.164 grad(E)=0.747 E(BOND)=1084.795 E(ANGL)=295.465 | | E(DIHE)=782.633 E(IMPR)=56.788 E(VDW )=3223.507 E(ELEC)=-44237.662 | | E(HARM)=65.062 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=19.172 | | 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 1229129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-38712.398 grad(E)=0.659 E(BOND)=1083.957 E(ANGL)=296.774 | | E(DIHE)=783.207 E(IMPR)=58.540 E(VDW )=3223.317 E(ELEC)=-44248.197 | | E(HARM)=67.939 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=18.981 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38780.337 grad(E)=0.674 E(BOND)=1083.957 E(ANGL)=296.774 | | E(DIHE)=783.207 E(IMPR)=58.540 E(VDW )=3223.317 E(ELEC)=-44248.197 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=18.981 | | 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= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-38780.526 grad(E)=1.257 E(BOND)=1086.129 E(ANGL)=296.237 | | E(DIHE)=783.097 E(IMPR)=58.875 E(VDW )=3222.849 E(ELEC)=-44250.294 | | E(HARM)=0.057 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=19.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= -0.0004 ----------------------- | Etotal =-38782.887 grad(E)=0.552 E(BOND)=1083.219 E(ANGL)=296.211 | | E(DIHE)=783.148 E(IMPR)=58.704 E(VDW )=3223.065 E(ELEC)=-44249.264 | | E(HARM)=0.015 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=19.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-38785.376 grad(E)=0.391 E(BOND)=1083.180 E(ANGL)=296.124 | | E(DIHE)=783.181 E(IMPR)=59.009 E(VDW )=3222.260 E(ELEC)=-44251.272 | | E(HARM)=0.051 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=19.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-38786.028 grad(E)=0.548 E(BOND)=1083.955 E(ANGL)=296.388 | | E(DIHE)=783.212 E(IMPR)=59.276 E(VDW )=3221.609 E(ELEC)=-44252.951 | | E(HARM)=0.106 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-38789.209 grad(E)=0.642 E(BOND)=1084.774 E(ANGL)=298.157 | | E(DIHE)=783.451 E(IMPR)=60.225 E(VDW )=3220.396 E(ELEC)=-44258.899 | | E(HARM)=0.307 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=19.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-38789.212 grad(E)=0.662 E(BOND)=1084.861 E(ANGL)=298.235 | | E(DIHE)=783.459 E(IMPR)=60.257 E(VDW )=3220.359 E(ELEC)=-44259.093 | | E(HARM)=0.316 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=19.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-38793.367 grad(E)=0.507 E(BOND)=1083.620 E(ANGL)=301.349 | | E(DIHE)=783.685 E(IMPR)=61.573 E(VDW )=3219.321 E(ELEC)=-44266.189 | | E(HARM)=0.677 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=19.236 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-38793.790 grad(E)=0.667 E(BOND)=1083.816 E(ANGL)=303.044 | | E(DIHE)=783.790 E(IMPR)=62.180 E(VDW )=3218.917 E(ELEC)=-44269.289 | | E(HARM)=0.894 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=19.291 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-38798.112 grad(E)=0.699 E(BOND)=1083.837 E(ANGL)=308.605 | | E(DIHE)=784.324 E(IMPR)=64.577 E(VDW )=3217.931 E(ELEC)=-44281.849 | | E(HARM)=1.847 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=19.449 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-38798.126 grad(E)=0.661 E(BOND)=1083.688 E(ANGL)=308.260 | | E(DIHE)=784.294 E(IMPR)=64.445 E(VDW )=3217.975 E(ELEC)=-44281.180 | | E(HARM)=1.785 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=19.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38802.392 grad(E)=0.632 E(BOND)=1084.316 E(ANGL)=312.652 | | E(DIHE)=784.842 E(IMPR)=66.959 E(VDW )=3217.500 E(ELEC)=-44294.117 | | E(HARM)=3.029 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=19.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-38802.392 grad(E)=0.633 E(BOND)=1084.325 E(ANGL)=312.666 | | E(DIHE)=784.843 E(IMPR)=66.966 E(VDW )=3217.500 E(ELEC)=-44294.152 | | E(HARM)=3.033 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=19.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-38806.549 grad(E)=0.653 E(BOND)=1084.249 E(ANGL)=314.357 | | E(DIHE)=785.338 E(IMPR)=69.300 E(VDW )=3217.656 E(ELEC)=-44304.677 | | E(HARM)=4.487 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=19.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-38806.562 grad(E)=0.691 E(BOND)=1084.383 E(ANGL)=314.514 | | E(DIHE)=785.369 E(IMPR)=69.445 E(VDW )=3217.673 E(ELEC)=-44305.315 | | E(HARM)=4.587 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=19.547 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38810.969 grad(E)=0.616 E(BOND)=1084.850 E(ANGL)=316.879 | | E(DIHE)=785.944 E(IMPR)=71.925 E(VDW )=3217.978 E(ELEC)=-44317.391 | | E(HARM)=6.475 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=19.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-38810.985 grad(E)=0.652 E(BOND)=1085.024 E(ANGL)=317.088 | | E(DIHE)=785.982 E(IMPR)=72.086 E(VDW )=3218.005 E(ELEC)=-44318.159 | | E(HARM)=6.610 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=19.392 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-38815.435 grad(E)=0.645 E(BOND)=1084.546 E(ANGL)=319.229 | | E(DIHE)=786.598 E(IMPR)=74.298 E(VDW )=3218.250 E(ELEC)=-44329.355 | | E(HARM)=8.679 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=19.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38815.507 grad(E)=0.733 E(BOND)=1084.830 E(ANGL)=319.658 | | E(DIHE)=786.690 E(IMPR)=74.629 E(VDW )=3218.300 E(ELEC)=-44330.984 | | E(HARM)=9.011 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=19.218 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38820.611 grad(E)=0.582 E(BOND)=1082.454 E(ANGL)=322.324 | | E(DIHE)=787.479 E(IMPR)=76.652 E(VDW )=3218.569 E(ELEC)=-44341.599 | | E(HARM)=11.768 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=18.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-38820.700 grad(E)=0.659 E(BOND)=1082.489 E(ANGL)=322.878 | | E(DIHE)=787.601 E(IMPR)=76.970 E(VDW )=3218.628 E(ELEC)=-44343.202 | | E(HARM)=12.226 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=18.838 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-38824.868 grad(E)=0.686 E(BOND)=1082.572 E(ANGL)=325.226 | | E(DIHE)=788.346 E(IMPR)=78.314 E(VDW )=3217.526 E(ELEC)=-44353.635 | | E(HARM)=15.141 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=18.547 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-38824.868 grad(E)=0.679 E(BOND)=1082.542 E(ANGL)=325.192 | | E(DIHE)=788.338 E(IMPR)=78.298 E(VDW )=3217.537 E(ELEC)=-44353.522 | | E(HARM)=15.107 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=18.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-38828.660 grad(E)=0.656 E(BOND)=1084.156 E(ANGL)=326.757 | | E(DIHE)=789.115 E(IMPR)=79.139 E(VDW )=3215.475 E(ELEC)=-44363.083 | | E(HARM)=18.182 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=18.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38828.690 grad(E)=0.600 E(BOND)=1083.824 E(ANGL)=326.554 | | E(DIHE)=789.050 E(IMPR)=79.065 E(VDW )=3215.636 E(ELEC)=-44362.293 | | E(HARM)=17.912 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=18.387 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38832.355 grad(E)=0.480 E(BOND)=1084.517 E(ANGL)=326.768 | | E(DIHE)=789.625 E(IMPR)=79.256 E(VDW )=3214.066 E(ELEC)=-44368.008 | | E(HARM)=20.159 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=18.345 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-38832.559 grad(E)=0.596 E(BOND)=1085.246 E(ANGL)=327.057 | | E(DIHE)=789.801 E(IMPR)=79.327 E(VDW )=3213.621 E(ELEC)=-44369.737 | | E(HARM)=20.882 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=18.337 | | 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= 0.0008 ----------------------- | Etotal =-38834.901 grad(E)=0.706 E(BOND)=1085.318 E(ANGL)=329.232 | | E(DIHE)=790.337 E(IMPR)=79.239 E(VDW )=3211.583 E(ELEC)=-44375.893 | | E(HARM)=23.919 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=18.426 | | 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= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-38835.313 grad(E)=0.483 E(BOND)=1084.642 E(ANGL)=328.375 | | E(DIHE)=790.184 E(IMPR)=79.248 E(VDW )=3212.124 E(ELEC)=-44374.171 | | E(HARM)=23.032 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38837.376 grad(E)=0.401 E(BOND)=1083.218 E(ANGL)=329.762 | | E(DIHE)=790.396 E(IMPR)=79.090 E(VDW )=3211.728 E(ELEC)=-44377.188 | | E(HARM)=24.314 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=18.425 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-38837.418 grad(E)=0.459 E(BOND)=1083.171 E(ANGL)=330.056 | | E(DIHE)=790.431 E(IMPR)=79.069 E(VDW )=3211.670 E(ELEC)=-44377.681 | | E(HARM)=24.532 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=18.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38839.352 grad(E)=0.403 E(BOND)=1081.891 E(ANGL)=332.097 | | E(DIHE)=790.679 E(IMPR)=78.887 E(VDW )=3211.684 E(ELEC)=-44382.021 | | E(HARM)=25.792 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=18.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-38839.352 grad(E)=0.408 E(BOND)=1081.889 E(ANGL)=332.130 | | E(DIHE)=790.683 E(IMPR)=78.885 E(VDW )=3211.685 E(ELEC)=-44382.079 | | E(HARM)=25.810 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=18.611 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38840.954 grad(E)=0.407 E(BOND)=1081.008 E(ANGL)=332.814 | | E(DIHE)=790.761 E(IMPR)=78.732 E(VDW )=3212.013 E(ELEC)=-44384.650 | | E(HARM)=26.629 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=18.756 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-38840.959 grad(E)=0.430 E(BOND)=1081.009 E(ANGL)=332.873 | | E(DIHE)=790.766 E(IMPR)=78.725 E(VDW )=3212.034 E(ELEC)=-44384.799 | | E(HARM)=26.678 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=18.765 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38842.636 grad(E)=0.381 E(BOND)=1081.365 E(ANGL)=332.457 | | E(DIHE)=790.971 E(IMPR)=78.835 E(VDW )=3212.480 E(ELEC)=-44387.891 | | E(HARM)=27.437 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=18.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-38842.639 grad(E)=0.396 E(BOND)=1081.418 E(ANGL)=332.456 | | E(DIHE)=790.980 E(IMPR)=78.841 E(VDW )=3212.500 E(ELEC)=-44388.021 | | E(HARM)=27.471 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=18.808 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38843.982 grad(E)=0.383 E(BOND)=1082.893 E(ANGL)=330.491 | | E(DIHE)=791.194 E(IMPR)=79.169 E(VDW )=3212.878 E(ELEC)=-44390.473 | | E(HARM)=28.053 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=18.804 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-38843.987 grad(E)=0.361 E(BOND)=1082.763 E(ANGL)=330.583 | | E(DIHE)=791.182 E(IMPR)=79.149 E(VDW )=3212.855 E(ELEC)=-44390.334 | | E(HARM)=28.018 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=18.804 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38845.193 grad(E)=0.323 E(BOND)=1083.922 E(ANGL)=329.183 | | E(DIHE)=791.286 E(IMPR)=79.715 E(VDW )=3213.342 E(ELEC)=-44392.770 | | E(HARM)=28.386 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=18.653 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68638 -5.17273 -12.51851 velocity [A/ps] : -0.00652 0.00509 0.02198 ang. mom. [amu A/ps] : 566.68226 8198.59882-134490.34918 kin. ener. [Kcal/mol] : 0.30545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68638 -5.17273 -12.51851 velocity [A/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)=-36133.201 E(kin)=2740.378 temperature=99.164 | | Etotal =-38873.578 grad(E)=0.362 E(BOND)=1083.922 E(ANGL)=329.183 | | E(DIHE)=791.286 E(IMPR)=79.715 E(VDW )=3213.342 E(ELEC)=-44392.770 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=18.653 | | 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 1229372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32842.802 E(kin)=2263.735 temperature=81.916 | | Etotal =-35106.537 grad(E)=16.623 E(BOND)=2066.075 E(ANGL)=1004.103 | | E(DIHE)=814.719 E(IMPR)=118.805 E(VDW )=3197.448 E(ELEC)=-43008.281 | | E(HARM)=669.325 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=24.603 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-34216.340 E(kin)=2226.303 temperature=80.561 | | Etotal =-36442.643 grad(E)=12.842 E(BOND)=1618.955 E(ANGL)=779.864 | | E(DIHE)=801.840 E(IMPR)=100.321 E(VDW )=3303.066 E(ELEC)=-43652.683 | | E(HARM)=573.263 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=26.762 | | 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)=1060.480 E(kin)=292.132 temperature=10.571 | | Etotal =928.234 grad(E)=2.571 E(BOND)=173.816 E(ANGL)=163.778 | | E(DIHE)=6.933 E(IMPR)=11.129 E(VDW )=84.067 E(ELEC)=501.906 | | E(HARM)=237.993 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33383.482 E(kin)=2805.888 temperature=101.534 | | Etotal =-36189.370 grad(E)=15.190 E(BOND)=1614.046 E(ANGL)=955.832 | | E(DIHE)=825.162 E(IMPR)=116.599 E(VDW )=3373.007 E(ELEC)=-43714.300 | | E(HARM)=609.440 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=24.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32989.687 E(kin)=2873.863 temperature=103.994 | | Etotal =-35863.550 grad(E)=14.624 E(BOND)=1731.583 E(ANGL)=908.757 | | E(DIHE)=823.300 E(IMPR)=121.850 E(VDW )=3266.645 E(ELEC)=-43413.326 | | E(HARM)=663.688 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=26.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=251.855 E(kin)=254.835 temperature=9.221 | | Etotal =371.351 grad(E)=1.925 E(BOND)=166.295 E(ANGL)=124.323 | | E(DIHE)=3.097 E(IMPR)=2.074 E(VDW )=57.895 E(ELEC)=247.161 | | E(HARM)=52.561 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33603.013 E(kin)=2550.083 temperature=92.278 | | Etotal =-36153.097 grad(E)=13.733 E(BOND)=1675.269 E(ANGL)=844.310 | | E(DIHE)=812.570 E(IMPR)=111.085 E(VDW )=3284.855 E(ELEC)=-43533.005 | | E(HARM)=618.475 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=26.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=984.984 E(kin)=424.234 temperature=15.351 | | Etotal =763.935 grad(E)=2.439 E(BOND)=179.177 E(ANGL)=159.038 | | E(DIHE)=11.998 E(IMPR)=13.415 E(VDW )=74.439 E(ELEC)=413.306 | | E(HARM)=178.174 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.962 | | 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 1229860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33174.172 E(kin)=2827.975 temperature=102.334 | | Etotal =-36002.147 grad(E)=13.915 E(BOND)=1697.512 E(ANGL)=850.615 | | E(DIHE)=818.098 E(IMPR)=111.838 E(VDW )=3316.156 E(ELEC)=-43475.597 | | E(HARM)=647.710 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=24.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33255.672 E(kin)=2729.705 temperature=98.778 | | Etotal =-35985.377 grad(E)=14.275 E(BOND)=1720.305 E(ANGL)=877.418 | | E(DIHE)=823.070 E(IMPR)=110.707 E(VDW )=3353.565 E(ELEC)=-43552.909 | | E(HARM)=648.084 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.492 E(kin)=175.878 temperature=6.364 | | Etotal =181.181 grad(E)=1.407 E(BOND)=133.224 E(ANGL)=77.342 | | E(DIHE)=2.539 E(IMPR)=1.559 E(VDW )=20.794 E(ELEC)=73.290 | | E(HARM)=25.973 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.255 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-33487.233 E(kin)=2609.957 temperature=94.444 | | Etotal =-36097.190 grad(E)=13.914 E(BOND)=1690.281 E(ANGL)=855.346 | | E(DIHE)=816.070 E(IMPR)=110.959 E(VDW )=3307.759 E(ELEC)=-43539.640 | | E(HARM)=628.345 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=26.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=822.324 E(kin)=370.761 temperature=13.416 | | Etotal =637.384 grad(E)=2.166 E(BOND)=166.643 E(ANGL)=138.201 | | E(DIHE)=11.074 E(IMPR)=10.992 E(VDW )=69.910 E(ELEC)=340.235 | | E(HARM)=146.914 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33347.285 E(kin)=2747.328 temperature=99.415 | | Etotal =-36094.612 grad(E)=14.105 E(BOND)=1659.742 E(ANGL)=877.322 | | E(DIHE)=815.602 E(IMPR)=113.778 E(VDW )=3302.301 E(ELEC)=-43530.612 | | E(HARM)=639.074 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=21.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33258.262 E(kin)=2793.515 temperature=101.087 | | Etotal =-36051.776 grad(E)=14.270 E(BOND)=1678.278 E(ANGL)=870.275 | | E(DIHE)=817.150 E(IMPR)=113.627 E(VDW )=3294.570 E(ELEC)=-43513.503 | | E(HARM)=654.729 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=25.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.606 E(kin)=115.921 temperature=4.195 | | Etotal =114.924 grad(E)=0.762 E(BOND)=106.022 E(ANGL)=43.284 | | E(DIHE)=3.549 E(IMPR)=2.021 E(VDW )=11.395 E(ELEC)=71.086 | | E(HARM)=11.203 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=2.771 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-33429.990 E(kin)=2655.847 temperature=96.105 | | Etotal =-36085.837 grad(E)=14.003 E(BOND)=1687.280 E(ANGL)=859.078 | | E(DIHE)=816.340 E(IMPR)=111.626 E(VDW )=3304.462 E(ELEC)=-43533.106 | | E(HARM)=634.941 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=26.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=719.323 E(kin)=335.820 temperature=12.152 | | Etotal =555.322 grad(E)=1.920 E(BOND)=153.833 E(ANGL)=121.798 | | E(DIHE)=9.764 E(IMPR)=9.642 E(VDW )=61.079 E(ELEC)=297.004 | | E(HARM)=127.866 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68522 -5.17061 -12.51960 velocity [A/ps] : -0.00300 -0.00321 -0.02353 ang. mom. [amu A/ps] : -21426.46408 93576.76095 -46908.67633 kin. ener. [Kcal/mol] : 0.31745 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68522 -5.17061 -12.51960 velocity [A/ps] : -0.01470 -0.00179 -0.03180 ang. mom. [amu A/ps] : 298247.18843 99480.28101 273012.61015 kin. ener. [Kcal/mol] : 0.68158 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68522 -5.17061 -12.51960 velocity [A/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)=-31339.627 E(kin)=5394.059 temperature=195.190 | | Etotal =-36733.687 grad(E)=13.733 E(BOND)=1659.742 E(ANGL)=877.322 | | E(DIHE)=815.602 E(IMPR)=113.778 E(VDW )=3302.301 E(ELEC)=-43530.612 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=21.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1228720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27084.486 E(kin)=5157.818 temperature=186.642 | | Etotal =-32242.304 grad(E)=22.747 E(BOND)=2869.038 E(ANGL)=1586.694 | | E(DIHE)=835.548 E(IMPR)=141.962 E(VDW )=3279.838 E(ELEC)=-42277.493 | | E(HARM)=1279.498 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=31.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28806.634 E(kin)=4829.952 temperature=174.777 | | Etotal =-33636.587 grad(E)=20.114 E(BOND)=2378.483 E(ANGL)=1372.307 | | E(DIHE)=825.385 E(IMPR)=130.145 E(VDW )=3334.523 E(ELEC)=-42827.511 | | E(HARM)=1108.575 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=31.704 | | 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)=1394.145 E(kin)=358.928 temperature=12.988 | | Etotal =1187.603 grad(E)=1.890 E(BOND)=215.256 E(ANGL)=188.336 | | E(DIHE)=5.546 E(IMPR)=9.909 E(VDW )=71.797 E(ELEC)=490.815 | | E(HARM)=452.150 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27571.549 E(kin)=5608.313 temperature=202.943 | | Etotal =-33179.862 grad(E)=22.271 E(BOND)=2532.793 E(ANGL)=1577.519 | | E(DIHE)=845.083 E(IMPR)=142.636 E(VDW )=3396.137 E(ELEC)=-42916.198 | | E(HARM)=1202.635 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=29.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27206.002 E(kin)=5622.093 temperature=203.442 | | Etotal =-32828.095 grad(E)=21.795 E(BOND)=2589.023 E(ANGL)=1521.939 | | E(DIHE)=841.764 E(IMPR)=141.504 E(VDW )=3353.370 E(ELEC)=-42548.689 | | E(HARM)=1233.299 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=28.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.060 E(kin)=208.013 temperature=7.527 | | Etotal =321.746 grad(E)=1.160 E(BOND)=163.064 E(ANGL)=115.086 | | E(DIHE)=2.256 E(IMPR)=1.821 E(VDW )=48.333 E(ELEC)=243.416 | | E(HARM)=31.882 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=1.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28006.318 E(kin)=5226.023 temperature=189.110 | | Etotal =-33232.341 grad(E)=20.955 E(BOND)=2483.753 E(ANGL)=1447.123 | | E(DIHE)=833.575 E(IMPR)=135.824 E(VDW )=3343.947 E(ELEC)=-42688.100 | | E(HARM)=1170.937 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=30.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1278.764 E(kin)=492.870 temperature=17.835 | | Etotal =959.362 grad(E)=1.779 E(BOND)=218.046 E(ANGL)=173.075 | | E(DIHE)=9.219 E(IMPR)=9.111 E(VDW )=61.921 E(ELEC)=411.717 | | E(HARM)=326.523 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=4.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1228293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27345.619 E(kin)=5436.136 temperature=196.713 | | Etotal =-32781.756 grad(E)=21.914 E(BOND)=2575.902 E(ANGL)=1530.313 | | E(DIHE)=836.609 E(IMPR)=128.086 E(VDW )=3421.720 E(ELEC)=-42533.823 | | E(HARM)=1216.408 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=30.426 | | 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)=-27518.218 E(kin)=5483.218 temperature=198.417 | | Etotal =-33001.435 grad(E)=21.465 E(BOND)=2557.116 E(ANGL)=1497.567 | | E(DIHE)=842.160 E(IMPR)=129.137 E(VDW )=3370.087 E(ELEC)=-42672.128 | | E(HARM)=1232.783 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=31.067 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.254 E(kin)=155.435 temperature=5.625 | | Etotal =193.494 grad(E)=0.981 E(BOND)=143.406 E(ANGL)=89.421 | | E(DIHE)=2.903 E(IMPR)=4.094 E(VDW )=43.278 E(ELEC)=109.853 | | E(HARM)=19.665 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=1.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27843.618 E(kin)=5311.754 temperature=192.212 | | Etotal =-33155.372 grad(E)=21.125 E(BOND)=2508.207 E(ANGL)=1463.938 | | E(DIHE)=836.436 E(IMPR)=133.595 E(VDW )=3352.660 E(ELEC)=-42682.776 | | E(HARM)=1191.552 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=30.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1070.756 E(kin)=429.768 temperature=15.552 | | Etotal =798.694 grad(E)=1.578 E(BOND)=199.367 E(ANGL)=152.318 | | E(DIHE)=8.709 E(IMPR)=8.418 E(VDW )=57.726 E(ELEC)=342.179 | | E(HARM)=268.434 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27665.274 E(kin)=5915.861 temperature=214.072 | | Etotal =-33581.135 grad(E)=19.752 E(BOND)=2258.700 E(ANGL)=1331.825 | | E(DIHE)=825.006 E(IMPR)=130.480 E(VDW )=3324.143 E(ELEC)=-42643.007 | | E(HARM)=1145.997 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=33.842 | | 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)=-27429.421 E(kin)=5592.061 temperature=202.355 | | Etotal =-33021.482 grad(E)=21.497 E(BOND)=2543.745 E(ANGL)=1505.027 | | E(DIHE)=836.185 E(IMPR)=136.795 E(VDW )=3396.530 E(ELEC)=-42705.884 | | E(HARM)=1221.154 E(CDIH)=11.487 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.643 E(kin)=134.561 temperature=4.869 | | Etotal =186.943 grad(E)=0.793 E(BOND)=146.503 E(ANGL)=75.976 | | E(DIHE)=4.601 E(IMPR)=2.817 E(VDW )=22.668 E(ELEC)=132.706 | | E(HARM)=26.994 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=2.260 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-27740.069 E(kin)=5381.831 temperature=194.748 | | Etotal =-33121.900 grad(E)=21.218 E(BOND)=2517.092 E(ANGL)=1474.210 | | E(DIHE)=836.373 E(IMPR)=134.395 E(VDW )=3363.627 E(ELEC)=-42688.553 | | E(HARM)=1198.953 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=31.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=945.550 E(kin)=397.221 temperature=14.374 | | Etotal =700.380 grad(E)=1.432 E(BOND)=188.183 E(ANGL)=138.421 | | E(DIHE)=7.886 E(IMPR)=7.553 E(VDW )=54.668 E(ELEC)=303.838 | | E(HARM)=233.215 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68360 -5.17114 -12.51843 velocity [A/ps] : -0.00805 -0.00776 0.02342 ang. mom. [amu A/ps] : -42711.46457 76379.17093 -64987.05978 kin. ener. [Kcal/mol] : 0.37310 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68360 -5.17114 -12.51843 velocity [A/ps] : 0.01485 0.03934 -0.00074 ang. mom. [amu A/ps] : 30694.96195 358564.46664 78952.04984 kin. ener. [Kcal/mol] : 0.97971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68360 -5.17114 -12.51843 velocity [A/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)=-26463.205 E(kin)=8263.928 temperature=299.040 | | Etotal =-34727.132 grad(E)=19.287 E(BOND)=2258.700 E(ANGL)=1331.825 | | E(DIHE)=825.006 E(IMPR)=130.480 E(VDW )=3324.143 E(ELEC)=-42643.007 | | E(HARM)=0.000 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=33.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21199.809 E(kin)=7887.586 temperature=285.421 | | Etotal =-29087.395 grad(E)=27.860 E(BOND)=3669.068 E(ANGL)=2205.691 | | E(DIHE)=846.178 E(IMPR)=159.203 E(VDW )=3161.964 E(ELEC)=-41109.473 | | E(HARM)=1925.452 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=40.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23374.623 E(kin)=7425.416 temperature=268.697 | | Etotal =-30800.038 grad(E)=25.277 E(BOND)=3138.451 E(ANGL)=1978.291 | | E(DIHE)=833.429 E(IMPR)=147.239 E(VDW )=3313.662 E(ELEC)=-41890.742 | | E(HARM)=1625.726 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=40.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1738.342 E(kin)=437.576 temperature=15.834 | | Etotal =1502.152 grad(E)=1.829 E(BOND)=264.131 E(ANGL)=216.887 | | E(DIHE)=6.366 E(IMPR)=9.839 E(VDW )=152.743 E(ELEC)=634.924 | | E(HARM)=665.914 E(CDIH)=3.545 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 | ------------------------------------------------------------------------------- NBONDS: found 1227890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21622.307 E(kin)=8357.265 temperature=302.417 | | Etotal =-29979.572 grad(E)=27.589 E(BOND)=3493.536 E(ANGL)=2233.157 | | E(DIHE)=855.729 E(IMPR)=150.439 E(VDW )=3456.874 E(ELEC)=-42028.330 | | E(HARM)=1800.480 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=45.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21222.805 E(kin)=8374.497 temperature=303.041 | | Etotal =-29597.302 grad(E)=27.082 E(BOND)=3469.996 E(ANGL)=2185.809 | | E(DIHE)=855.518 E(IMPR)=159.799 E(VDW )=3342.825 E(ELEC)=-41481.412 | | E(HARM)=1814.844 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=41.523 | | 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)=195.669 E(kin)=221.297 temperature=8.008 | | Etotal =331.809 grad(E)=1.038 E(BOND)=184.505 E(ANGL)=128.004 | | E(DIHE)=6.022 E(IMPR)=3.686 E(VDW )=64.974 E(ELEC)=290.450 | | E(HARM)=29.754 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22298.714 E(kin)=7899.956 temperature=285.869 | | Etotal =-30198.670 grad(E)=26.180 E(BOND)=3304.224 E(ANGL)=2082.050 | | E(DIHE)=844.473 E(IMPR)=153.519 E(VDW )=3328.244 E(ELEC)=-41686.077 | | E(HARM)=1720.285 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=40.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1639.402 E(kin)=587.717 temperature=21.267 | | Etotal =1242.949 grad(E)=1.740 E(BOND)=281.752 E(ANGL)=206.103 | | E(DIHE)=12.664 E(IMPR)=9.728 E(VDW )=118.273 E(ELEC)=534.446 | | E(HARM)=480.734 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=2.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1228175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21537.880 E(kin)=8171.337 temperature=295.689 | | Etotal =-29709.217 grad(E)=27.129 E(BOND)=3459.747 E(ANGL)=2169.794 | | E(DIHE)=860.194 E(IMPR)=160.458 E(VDW )=3393.760 E(ELEC)=-41631.677 | | E(HARM)=1826.362 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=37.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21677.717 E(kin)=8269.255 temperature=299.233 | | Etotal =-29946.971 grad(E)=26.718 E(BOND)=3406.889 E(ANGL)=2123.801 | | E(DIHE)=860.291 E(IMPR)=151.612 E(VDW )=3392.769 E(ELEC)=-41769.048 | | E(HARM)=1831.958 E(CDIH)=13.126 E(NCS )=0.000 E(NOE )=41.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.739 E(kin)=170.555 temperature=6.172 | | Etotal =190.533 grad(E)=0.917 E(BOND)=192.214 E(ANGL)=103.608 | | E(DIHE)=6.711 E(IMPR)=5.516 E(VDW )=43.145 E(ELEC)=148.892 | | E(HARM)=37.416 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22091.715 E(kin)=8023.056 temperature=290.324 | | Etotal =-30114.771 grad(E)=26.359 E(BOND)=3338.445 E(ANGL)=2095.967 | | E(DIHE)=849.746 E(IMPR)=152.883 E(VDW )=3349.752 E(ELEC)=-41713.734 | | E(HARM)=1757.509 E(CDIH)=13.462 E(NCS )=0.000 E(NOE )=41.198 | | 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 150 steps ----------------------- | E(kin)+E(total)=1370.745 E(kin)=519.882 temperature=18.813 | | Etotal =1027.681 grad(E)=1.537 E(BOND)=259.962 E(ANGL)=179.679 | | E(DIHE)=13.324 E(IMPR)=8.605 E(VDW )=104.266 E(ELEC)=446.477 | | E(HARM)=396.621 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=3.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1228421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21755.116 E(kin)=8711.048 temperature=315.219 | | Etotal =-30466.164 grad(E)=25.358 E(BOND)=3098.196 E(ANGL)=1999.918 | | E(DIHE)=855.303 E(IMPR)=150.433 E(VDW )=3405.339 E(ELEC)=-41771.036 | | E(HARM)=1735.296 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=49.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21588.484 E(kin)=8339.630 temperature=301.779 | | Etotal =-29928.114 grad(E)=26.756 E(BOND)=3385.809 E(ANGL)=2151.606 | | E(DIHE)=856.685 E(IMPR)=157.084 E(VDW )=3388.886 E(ELEC)=-41725.789 | | E(HARM)=1801.558 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=40.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.323 E(kin)=143.435 temperature=5.190 | | Etotal =169.891 grad(E)=0.709 E(BOND)=195.080 E(ANGL)=81.248 | | E(DIHE)=2.548 E(IMPR)=1.745 E(VDW )=15.664 E(ELEC)=157.302 | | E(HARM)=19.889 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21965.907 E(kin)=8102.199 temperature=293.188 | | Etotal =-30068.106 grad(E)=26.458 E(BOND)=3350.286 E(ANGL)=2109.877 | | E(DIHE)=851.481 E(IMPR)=153.933 E(VDW )=3359.536 E(ELEC)=-41716.748 | | E(HARM)=1768.522 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=41.052 | | 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 200 steps ----------------------- | E(kin)+E(total)=1207.298 E(kin)=476.070 temperature=17.227 | | Etotal =897.688 grad(E)=1.388 E(BOND)=246.211 E(ANGL)=162.617 | | E(DIHE)=11.992 E(IMPR)=7.720 E(VDW )=92.207 E(ELEC)=394.613 | | E(HARM)=344.156 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=4.230 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68290 -5.17504 -12.51816 velocity [A/ps] : 0.01218 -0.02798 -0.04444 ang. mom. [amu A/ps] : 108523.49949-341224.62994-167715.47813 kin. ener. [Kcal/mol] : 1.60966 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68290 -5.17504 -12.51816 velocity [A/ps] : 0.02902 0.01936 -0.01969 ang. mom. [amu A/ps] : 172594.78318-185874.24430-768894.11928 kin. ener. [Kcal/mol] : 0.88879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68290 -5.17504 -12.51816 velocity [A/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)=-20917.707 E(kin)=11283.754 temperature=408.316 | | Etotal =-32201.461 grad(E)=24.855 E(BOND)=3098.196 E(ANGL)=1999.918 | | E(DIHE)=855.303 E(IMPR)=150.433 E(VDW )=3405.339 E(ELEC)=-41771.036 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=49.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15159.342 E(kin)=10680.985 temperature=386.504 | | Etotal =-25840.327 grad(E)=31.502 E(BOND)=4524.683 E(ANGL)=2806.148 | | E(DIHE)=875.994 E(IMPR)=202.663 E(VDW )=3148.913 E(ELEC)=-40146.666 | | E(HARM)=2676.749 E(CDIH)=23.118 E(NCS )=0.000 E(NOE )=48.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17681.854 E(kin)=10098.810 temperature=365.437 | | Etotal =-27780.664 grad(E)=29.563 E(BOND)=3938.428 E(ANGL)=2588.563 | | E(DIHE)=866.380 E(IMPR)=171.008 E(VDW )=3298.476 E(ELEC)=-40866.536 | | E(HARM)=2156.845 E(CDIH)=17.298 E(NCS )=0.000 E(NOE )=48.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1965.304 E(kin)=476.844 temperature=17.255 | | Etotal =1782.755 grad(E)=1.643 E(BOND)=295.798 E(ANGL)=254.105 | | E(DIHE)=6.107 E(IMPR)=15.835 E(VDW )=193.169 E(ELEC)=659.141 | | E(HARM)=892.490 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15628.712 E(kin)=11026.106 temperature=398.992 | | Etotal =-26654.818 grad(E)=31.778 E(BOND)=4329.658 E(ANGL)=2956.305 | | E(DIHE)=875.540 E(IMPR)=184.370 E(VDW )=3505.390 E(ELEC)=-40982.524 | | E(HARM)=2393.615 E(CDIH)=27.511 E(NCS )=0.000 E(NOE )=55.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15227.186 E(kin)=11143.621 temperature=403.245 | | Etotal =-26370.807 grad(E)=31.346 E(BOND)=4293.232 E(ANGL)=2843.992 | | E(DIHE)=881.938 E(IMPR)=189.677 E(VDW )=3289.226 E(ELEC)=-40369.930 | | E(HARM)=2433.555 E(CDIH)=18.230 E(NCS )=0.000 E(NOE )=49.273 | | 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)=249.324 E(kin)=213.232 temperature=7.716 | | Etotal =354.702 grad(E)=0.803 E(BOND)=214.410 E(ANGL)=114.826 | | E(DIHE)=2.999 E(IMPR)=8.488 E(VDW )=91.860 E(ELEC)=319.990 | | E(HARM)=69.983 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16454.520 E(kin)=10621.216 temperature=384.341 | | Etotal =-27075.735 grad(E)=30.454 E(BOND)=4115.830 E(ANGL)=2716.278 | | E(DIHE)=874.159 E(IMPR)=180.342 E(VDW )=3293.851 E(ELEC)=-40618.233 | | E(HARM)=2295.200 E(CDIH)=17.764 E(NCS )=0.000 E(NOE )=49.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1862.428 E(kin)=639.790 temperature=23.152 | | Etotal =1465.926 grad(E)=1.570 E(BOND)=313.378 E(ANGL)=234.922 | | E(DIHE)=9.146 E(IMPR)=15.765 E(VDW )=151.319 E(ELEC)=574.530 | | E(HARM)=647.966 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15544.176 E(kin)=10888.878 temperature=394.027 | | Etotal =-26433.054 grad(E)=31.620 E(BOND)=4257.802 E(ANGL)=2872.465 | | E(DIHE)=859.369 E(IMPR)=190.336 E(VDW )=3445.195 E(ELEC)=-40544.571 | | E(HARM)=2426.607 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=45.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15705.870 E(kin)=11034.678 temperature=399.303 | | Etotal =-26740.549 grad(E)=30.988 E(BOND)=4212.708 E(ANGL)=2790.742 | | E(DIHE)=873.938 E(IMPR)=173.892 E(VDW )=3449.373 E(ELEC)=-40714.730 | | E(HARM)=2409.446 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=45.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.446 E(kin)=180.061 temperature=6.516 | | Etotal =202.142 grad(E)=0.810 E(BOND)=209.741 E(ANGL)=105.639 | | E(DIHE)=5.272 E(IMPR)=7.783 E(VDW )=36.003 E(ELEC)=144.279 | | E(HARM)=33.471 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=5.714 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16204.970 E(kin)=10759.036 temperature=389.328 | | Etotal =-26964.006 grad(E)=30.632 E(BOND)=4148.123 E(ANGL)=2741.099 | | E(DIHE)=874.085 E(IMPR)=178.192 E(VDW )=3345.692 E(ELEC)=-40650.399 | | E(HARM)=2333.282 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=47.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1561.658 E(kin)=567.172 temperature=20.524 | | Etotal =1212.936 grad(E)=1.388 E(BOND)=286.740 E(ANGL)=204.314 | | E(DIHE)=8.065 E(IMPR)=13.969 E(VDW )=145.162 E(ELEC)=478.607 | | E(HARM)=532.147 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=5.473 | | 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 1227562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15780.838 E(kin)=11452.233 temperature=414.412 | | Etotal =-27233.071 grad(E)=29.777 E(BOND)=3916.610 E(ANGL)=2628.000 | | E(DIHE)=867.477 E(IMPR)=173.837 E(VDW )=3406.989 E(ELEC)=-40598.134 | | E(HARM)=2307.342 E(CDIH)=19.324 E(NCS )=0.000 E(NOE )=45.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15621.841 E(kin)=11105.248 temperature=401.856 | | Etotal =-26727.090 grad(E)=31.062 E(BOND)=4215.892 E(ANGL)=2799.837 | | E(DIHE)=867.623 E(IMPR)=174.812 E(VDW )=3391.377 E(ELEC)=-40654.420 | | E(HARM)=2404.676 E(CDIH)=18.855 E(NCS )=0.000 E(NOE )=54.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.279 E(kin)=140.265 temperature=5.076 | | Etotal =169.380 grad(E)=0.654 E(BOND)=208.714 E(ANGL)=98.996 | | E(DIHE)=3.643 E(IMPR)=6.985 E(VDW )=22.768 E(ELEC)=150.146 | | E(HARM)=48.386 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=8.177 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16059.188 E(kin)=10845.589 temperature=392.460 | | Etotal =-26904.777 grad(E)=30.740 E(BOND)=4165.065 E(ANGL)=2755.784 | | E(DIHE)=872.470 E(IMPR)=177.347 E(VDW )=3357.113 E(ELEC)=-40651.404 | | E(HARM)=2351.130 E(CDIH)=18.345 E(NCS )=0.000 E(NOE )=49.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1376.319 E(kin)=518.320 temperature=18.756 | | Etotal =1058.823 grad(E)=1.259 E(BOND)=270.954 E(ANGL)=185.486 | | E(DIHE)=7.741 E(IMPR)=12.676 E(VDW )=127.769 E(ELEC)=421.233 | | E(HARM)=462.522 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=6.866 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68459 -5.17473 -12.52072 velocity [A/ps] : 0.00156 0.00392 0.02671 ang. mom. [amu A/ps] : 268380.36809 -7296.58730 297260.26710 kin. ener. [Kcal/mol] : 0.40509 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68459 -5.17473 -12.52072 velocity [A/ps] : 0.03992 0.03656 0.00856 ang. mom. [amu A/ps] :-268096.92335 85171.74072 -84791.42589 kin. ener. [Kcal/mol] : 1.66373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68459 -5.17473 -12.52072 velocity [A/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)=-15857.598 E(kin)=13682.816 temperature=495.129 | | Etotal =-29540.413 grad(E)=29.212 E(BOND)=3916.610 E(ANGL)=2628.000 | | E(DIHE)=867.477 E(IMPR)=173.837 E(VDW )=3406.989 E(ELEC)=-40598.134 | | E(HARM)=0.000 E(CDIH)=19.324 E(NCS )=0.000 E(NOE )=45.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9141.535 E(kin)=13380.397 temperature=484.185 | | Etotal =-22521.932 grad(E)=35.803 E(BOND)=5376.763 E(ANGL)=3496.983 | | E(DIHE)=889.069 E(IMPR)=211.871 E(VDW )=3023.727 E(ELEC)=-38853.097 | | E(HARM)=3263.468 E(CDIH)=25.759 E(NCS )=0.000 E(NOE )=43.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12054.112 E(kin)=12710.907 temperature=459.959 | | Etotal =-24765.019 grad(E)=33.562 E(BOND)=4764.544 E(ANGL)=3195.107 | | E(DIHE)=883.313 E(IMPR)=186.874 E(VDW )=3273.853 E(ELEC)=-39733.406 | | E(HARM)=2591.993 E(CDIH)=20.314 E(NCS )=0.000 E(NOE )=52.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2261.187 E(kin)=522.826 temperature=18.919 | | Etotal =2033.252 grad(E)=1.579 E(BOND)=337.459 E(ANGL)=244.887 | | E(DIHE)=6.622 E(IMPR)=16.259 E(VDW )=219.208 E(ELEC)=673.785 | | E(HARM)=1107.043 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=4.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1225164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9546.760 E(kin)=14002.813 temperature=506.708 | | Etotal =-23549.573 grad(E)=35.395 E(BOND)=5123.636 E(ANGL)=3538.945 | | E(DIHE)=890.075 E(IMPR)=199.090 E(VDW )=3341.806 E(ELEC)=-39649.081 | | E(HARM)=2913.675 E(CDIH)=21.705 E(NCS )=0.000 E(NOE )=70.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9140.865 E(kin)=13900.233 temperature=502.996 | | Etotal =-23041.099 grad(E)=35.448 E(BOND)=5191.155 E(ANGL)=3497.531 | | E(DIHE)=889.860 E(IMPR)=201.347 E(VDW )=3186.141 E(ELEC)=-39051.562 | | E(HARM)=2973.708 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=49.902 | | 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)=230.667 E(kin)=216.735 temperature=7.843 | | Etotal =350.645 grad(E)=0.559 E(BOND)=195.281 E(ANGL)=109.151 | | E(DIHE)=2.203 E(IMPR)=5.886 E(VDW )=87.288 E(ELEC)=273.780 | | E(HARM)=101.141 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=10.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10597.489 E(kin)=13305.570 temperature=481.478 | | Etotal =-23903.059 grad(E)=34.505 E(BOND)=4977.850 E(ANGL)=3346.319 | | E(DIHE)=886.586 E(IMPR)=194.111 E(VDW )=3229.997 E(ELEC)=-39392.484 | | E(HARM)=2782.851 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=51.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2169.064 E(kin)=716.788 temperature=25.938 | | Etotal =1694.552 grad(E)=1.514 E(BOND)=348.577 E(ANGL)=242.501 | | E(DIHE)=5.922 E(IMPR)=14.208 E(VDW )=172.508 E(ELEC)=617.008 | | E(HARM)=808.897 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=8.342 | | 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 1225123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9507.869 E(kin)=13715.545 temperature=496.313 | | Etotal =-23223.414 grad(E)=35.374 E(BOND)=5183.175 E(ANGL)=3508.039 | | E(DIHE)=884.698 E(IMPR)=204.089 E(VDW )=3296.538 E(ELEC)=-39369.910 | | E(HARM)=2987.259 E(CDIH)=24.215 E(NCS )=0.000 E(NOE )=58.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9573.207 E(kin)=13802.738 temperature=499.468 | | Etotal =-23375.945 grad(E)=35.195 E(BOND)=5130.398 E(ANGL)=3457.483 | | E(DIHE)=890.796 E(IMPR)=198.415 E(VDW )=3336.254 E(ELEC)=-39474.130 | | E(HARM)=3004.753 E(CDIH)=21.552 E(NCS )=0.000 E(NOE )=58.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.638 E(kin)=165.539 temperature=5.990 | | Etotal =168.912 grad(E)=0.538 E(BOND)=179.995 E(ANGL)=85.368 | | E(DIHE)=3.708 E(IMPR)=5.431 E(VDW )=26.166 E(ELEC)=112.991 | | E(HARM)=51.289 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=10.859 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10256.061 E(kin)=13471.293 temperature=487.474 | | Etotal =-23727.354 grad(E)=34.735 E(BOND)=5028.699 E(ANGL)=3383.374 | | E(DIHE)=887.989 E(IMPR)=195.545 E(VDW )=3265.416 E(ELEC)=-39419.700 | | E(HARM)=2856.818 E(CDIH)=20.896 E(NCS )=0.000 E(NOE )=53.608 | | 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 150 steps ----------------------- | E(kin)+E(total)=1835.918 E(kin)=637.641 temperature=23.074 | | Etotal =1409.111 grad(E)=1.315 E(BOND)=311.407 E(ANGL)=210.665 | | E(DIHE)=5.648 E(IMPR)=12.187 E(VDW )=150.255 E(ELEC)=509.447 | | E(HARM)=669.349 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=9.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1226439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9783.770 E(kin)=14200.663 temperature=513.868 | | Etotal =-23984.433 grad(E)=34.097 E(BOND)=4891.877 E(ANGL)=3323.809 | | E(DIHE)=886.896 E(IMPR)=197.207 E(VDW )=3358.980 E(ELEC)=-39596.427 | | E(HARM)=2888.695 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=53.417 | | 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)=-9595.708 E(kin)=13873.497 temperature=502.029 | | Etotal =-23469.205 grad(E)=35.145 E(BOND)=5108.995 E(ANGL)=3436.521 | | E(DIHE)=887.297 E(IMPR)=196.688 E(VDW )=3329.417 E(ELEC)=-39483.457 | | E(HARM)=2978.405 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=56.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.453 E(kin)=144.983 temperature=5.246 | | Etotal =181.963 grad(E)=0.520 E(BOND)=190.455 E(ANGL)=85.708 | | E(DIHE)=3.697 E(IMPR)=10.159 E(VDW )=26.500 E(ELEC)=136.264 | | E(HARM)=27.073 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10090.973 E(kin)=13571.844 temperature=491.113 | | Etotal =-23662.817 grad(E)=34.838 E(BOND)=5048.773 E(ANGL)=3396.661 | | E(DIHE)=887.816 E(IMPR)=195.831 E(VDW )=3281.416 E(ELEC)=-39435.639 | | E(HARM)=2887.215 E(CDIH)=20.692 E(NCS )=0.000 E(NOE )=54.418 | | 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 200 steps ----------------------- | E(kin)+E(total)=1616.037 E(kin)=583.546 temperature=21.116 | | Etotal =1228.807 grad(E)=1.182 E(BOND)=288.111 E(ANGL)=188.815 | | E(DIHE)=5.238 E(IMPR)=11.724 E(VDW )=133.701 E(ELEC)=447.276 | | E(HARM)=582.217 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=9.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.00915 -0.00868 -0.00596 ang. mom. [amu A/ps] : 458995.62335 140680.81229 147358.97212 kin. ener. [Kcal/mol] : 0.10781 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.05053 0.01110 0.01298 ang. mom. [amu A/ps] :-383731.79946 256332.47004 284513.59862 kin. ener. [Kcal/mol] : 1.57587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1225620 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)=-11090.552 E(kin)=14008.783 temperature=506.924 | | Etotal =-25099.335 grad(E)=33.608 E(BOND)=4891.877 E(ANGL)=3323.809 | | E(DIHE)=2660.689 E(IMPR)=197.207 E(VDW )=3358.980 E(ELEC)=-39596.427 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=53.417 | | 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 1225486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9046.394 E(kin)=13631.042 temperature=493.255 | | Etotal =-22677.435 grad(E)=35.211 E(BOND)=5065.146 E(ANGL)=3756.414 | | E(DIHE)=2454.617 E(IMPR)=248.444 E(VDW )=2586.730 E(ELEC)=-36880.302 | | E(HARM)=0.000 E(CDIH)=33.508 E(NCS )=0.000 E(NOE )=58.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10168.949 E(kin)=13557.428 temperature=490.591 | | Etotal =-23726.377 grad(E)=34.422 E(BOND)=4993.451 E(ANGL)=3524.761 | | E(DIHE)=2529.387 E(IMPR)=226.479 E(VDW )=3253.518 E(ELEC)=-38346.814 | | E(HARM)=0.000 E(CDIH)=25.175 E(NCS )=0.000 E(NOE )=67.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=715.400 E(kin)=176.860 temperature=6.400 | | Etotal =758.948 grad(E)=0.613 E(BOND)=140.632 E(ANGL)=147.383 | | E(DIHE)=50.809 E(IMPR)=15.791 E(VDW )=322.148 E(ELEC)=871.467 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=8.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7792.042 E(kin)=13591.166 temperature=491.812 | | Etotal =-21383.208 grad(E)=36.472 E(BOND)=5092.810 E(ANGL)=4074.630 | | E(DIHE)=2520.116 E(IMPR)=277.066 E(VDW )=1457.500 E(ELEC)=-34907.797 | | E(HARM)=0.000 E(CDIH)=17.621 E(NCS )=0.000 E(NOE )=84.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8402.308 E(kin)=13668.656 temperature=494.616 | | Etotal =-22070.964 grad(E)=35.442 E(BOND)=5124.512 E(ANGL)=3815.448 | | E(DIHE)=2469.895 E(IMPR)=261.392 E(VDW )=1906.160 E(ELEC)=-35737.314 | | E(HARM)=0.000 E(CDIH)=28.193 E(NCS )=0.000 E(NOE )=60.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=361.461 E(kin)=133.676 temperature=4.837 | | Etotal =386.017 grad(E)=0.559 E(BOND)=137.249 E(ANGL)=124.058 | | E(DIHE)=19.109 E(IMPR)=12.566 E(VDW )=299.363 E(ELEC)=535.521 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=10.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9285.628 E(kin)=13613.042 temperature=492.604 | | Etotal =-22898.670 grad(E)=34.932 E(BOND)=5058.981 E(ANGL)=3670.105 | | E(DIHE)=2499.641 E(IMPR)=243.935 E(VDW )=2579.839 E(ELEC)=-37042.064 | | E(HARM)=0.000 E(CDIH)=26.684 E(NCS )=0.000 E(NOE )=64.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1049.514 E(kin)=166.335 temperature=6.019 | | Etotal =1023.525 grad(E)=0.777 E(BOND)=153.628 E(ANGL)=199.200 | | E(DIHE)=48.561 E(IMPR)=22.547 E(VDW )=741.985 E(ELEC)=1491.808 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.066 | | 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 1203710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7115.791 E(kin)=13724.382 temperature=496.633 | | Etotal =-20840.173 grad(E)=36.985 E(BOND)=5095.868 E(ANGL)=4144.935 | | E(DIHE)=2546.519 E(IMPR)=312.348 E(VDW )=1108.326 E(ELEC)=-34146.112 | | E(HARM)=0.000 E(CDIH)=29.279 E(NCS )=0.000 E(NOE )=68.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7463.024 E(kin)=13742.185 temperature=497.277 | | Etotal =-21205.210 grad(E)=35.945 E(BOND)=5223.050 E(ANGL)=3939.491 | | E(DIHE)=2519.062 E(IMPR)=294.383 E(VDW )=1278.251 E(ELEC)=-34553.002 | | E(HARM)=0.000 E(CDIH)=27.067 E(NCS )=0.000 E(NOE )=66.487 | | 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)=202.827 E(kin)=140.357 temperature=5.079 | | Etotal =250.188 grad(E)=0.679 E(BOND)=132.459 E(ANGL)=119.806 | | E(DIHE)=12.112 E(IMPR)=12.119 E(VDW )=91.805 E(ELEC)=248.098 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8678.094 E(kin)=13656.090 temperature=494.162 | | Etotal =-22334.183 grad(E)=35.270 E(BOND)=5113.671 E(ANGL)=3759.900 | | E(DIHE)=2506.115 E(IMPR)=260.751 E(VDW )=2145.976 E(ELEC)=-36212.377 | | E(HARM)=0.000 E(CDIH)=26.812 E(NCS )=0.000 E(NOE )=64.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1219.110 E(kin)=169.463 temperature=6.132 | | Etotal =1164.714 grad(E)=0.886 E(BOND)=166.026 E(ANGL)=217.635 | | E(DIHE)=41.290 E(IMPR)=30.877 E(VDW )=863.893 E(ELEC)=1697.334 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=8.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1189604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7022.975 E(kin)=13674.093 temperature=494.813 | | Etotal =-20697.069 grad(E)=36.528 E(BOND)=5206.197 E(ANGL)=4105.602 | | E(DIHE)=2505.282 E(IMPR)=293.462 E(VDW )=1399.788 E(ELEC)=-34296.303 | | E(HARM)=0.000 E(CDIH)=26.137 E(NCS )=0.000 E(NOE )=62.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7086.592 E(kin)=13804.102 temperature=499.517 | | Etotal =-20890.694 grad(E)=36.130 E(BOND)=5255.853 E(ANGL)=4001.621 | | E(DIHE)=2519.499 E(IMPR)=293.020 E(VDW )=1183.088 E(ELEC)=-34237.866 | | E(HARM)=0.000 E(CDIH)=26.868 E(NCS )=0.000 E(NOE )=67.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.891 E(kin)=143.410 temperature=5.189 | | Etotal =157.160 grad(E)=0.730 E(BOND)=114.611 E(ANGL)=126.748 | | E(DIHE)=12.706 E(IMPR)=6.214 E(VDW )=84.706 E(ELEC)=106.505 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8280.218 E(kin)=13693.093 temperature=495.500 | | Etotal =-21973.311 grad(E)=35.485 E(BOND)=5149.216 E(ANGL)=3820.330 | | E(DIHE)=2509.461 E(IMPR)=268.818 E(VDW )=1905.254 E(ELEC)=-35718.749 | | E(HARM)=0.000 E(CDIH)=26.826 E(NCS )=0.000 E(NOE )=65.532 | | 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 200 steps ----------------------- | E(kin)+E(total)=1260.877 E(kin)=175.464 temperature=6.349 | | Etotal =1189.235 grad(E)=0.928 E(BOND)=166.577 E(ANGL)=224.712 | | E(DIHE)=36.778 E(IMPR)=30.331 E(VDW )=857.536 E(ELEC)=1701.337 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6756.451 E(kin)=13928.146 temperature=504.006 | | Etotal =-20684.597 grad(E)=36.056 E(BOND)=5260.553 E(ANGL)=3850.889 | | E(DIHE)=2513.386 E(IMPR)=311.495 E(VDW )=1284.353 E(ELEC)=-34009.993 | | E(HARM)=0.000 E(CDIH)=31.417 E(NCS )=0.000 E(NOE )=73.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6887.791 E(kin)=13788.926 temperature=498.968 | | Etotal =-20676.717 grad(E)=36.334 E(BOND)=5293.603 E(ANGL)=4006.523 | | E(DIHE)=2517.626 E(IMPR)=316.060 E(VDW )=1287.342 E(ELEC)=-34184.311 | | E(HARM)=0.000 E(CDIH)=26.061 E(NCS )=0.000 E(NOE )=60.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.382 E(kin)=121.717 temperature=4.404 | | Etotal =145.959 grad(E)=0.648 E(BOND)=101.476 E(ANGL)=117.694 | | E(DIHE)=9.234 E(IMPR)=9.895 E(VDW )=68.088 E(ELEC)=164.404 | | E(HARM)=0.000 E(CDIH)=6.284 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-8001.733 E(kin)=13712.259 temperature=496.194 | | Etotal =-21713.992 grad(E)=35.655 E(BOND)=5178.094 E(ANGL)=3857.569 | | E(DIHE)=2511.094 E(IMPR)=278.267 E(VDW )=1781.672 E(ELEC)=-35411.861 | | E(HARM)=0.000 E(CDIH)=26.673 E(NCS )=0.000 E(NOE )=64.501 | | 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 250 steps ----------------------- | E(kin)+E(total)=1258.173 E(kin)=170.477 temperature=6.169 | | Etotal =1185.188 grad(E)=0.942 E(BOND)=166.112 E(ANGL)=220.711 | | E(DIHE)=33.313 E(IMPR)=33.356 E(VDW )=806.419 E(ELEC)=1642.487 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=8.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6617.881 E(kin)=13824.901 temperature=500.270 | | Etotal =-20442.782 grad(E)=36.119 E(BOND)=5397.671 E(ANGL)=3912.790 | | E(DIHE)=2515.637 E(IMPR)=309.405 E(VDW )=1208.063 E(ELEC)=-33877.366 | | E(HARM)=0.000 E(CDIH)=22.649 E(NCS )=0.000 E(NOE )=68.370 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6763.345 E(kin)=13797.228 temperature=499.269 | | Etotal =-20560.573 grad(E)=36.413 E(BOND)=5312.224 E(ANGL)=3959.518 | | E(DIHE)=2498.347 E(IMPR)=312.564 E(VDW )=1207.938 E(ELEC)=-33948.054 | | E(HARM)=0.000 E(CDIH)=25.631 E(NCS )=0.000 E(NOE )=71.258 | | 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)=84.051 E(kin)=106.259 temperature=3.845 | | Etotal =149.557 grad(E)=0.520 E(BOND)=98.893 E(ANGL)=90.141 | | E(DIHE)=11.041 E(IMPR)=9.527 E(VDW )=50.449 E(ELEC)=113.279 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=5.740 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-7795.335 E(kin)=13726.421 temperature=496.707 | | Etotal =-21521.756 grad(E)=35.781 E(BOND)=5200.449 E(ANGL)=3874.560 | | E(DIHE)=2508.969 E(IMPR)=283.983 E(VDW )=1686.049 E(ELEC)=-35167.894 | | E(HARM)=0.000 E(CDIH)=26.499 E(NCS )=0.000 E(NOE )=65.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1238.283 E(kin)=164.631 temperature=5.957 | | Etotal =1165.787 grad(E)=0.930 E(BOND)=164.691 E(ANGL)=208.308 | | E(DIHE)=31.108 E(IMPR)=33.252 E(VDW )=766.857 E(ELEC)=1596.207 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=8.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1165406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6651.737 E(kin)=13776.770 temperature=498.528 | | Etotal =-20428.507 grad(E)=36.304 E(BOND)=5355.719 E(ANGL)=4011.320 | | E(DIHE)=2514.586 E(IMPR)=316.640 E(VDW )=1181.092 E(ELEC)=-33932.286 | | E(HARM)=0.000 E(CDIH)=34.452 E(NCS )=0.000 E(NOE )=89.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6656.118 E(kin)=13821.392 temperature=500.143 | | Etotal =-20477.510 grad(E)=36.487 E(BOND)=5320.693 E(ANGL)=3991.367 | | E(DIHE)=2519.915 E(IMPR)=309.887 E(VDW )=1229.587 E(ELEC)=-33941.094 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=66.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.626 E(kin)=68.185 temperature=2.467 | | Etotal =76.688 grad(E)=0.295 E(BOND)=118.996 E(ANGL)=61.730 | | E(DIHE)=10.034 E(IMPR)=3.835 E(VDW )=38.724 E(ELEC)=96.423 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=10.131 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-7632.590 E(kin)=13739.988 temperature=497.197 | | Etotal =-21372.578 grad(E)=35.882 E(BOND)=5217.627 E(ANGL)=3891.247 | | E(DIHE)=2510.533 E(IMPR)=287.684 E(VDW )=1620.841 E(ELEC)=-34992.636 | | E(HARM)=0.000 E(CDIH)=26.382 E(NCS )=0.000 E(NOE )=65.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1213.843 E(kin)=158.114 temperature=5.722 | | Etotal =1139.857 grad(E)=0.903 E(BOND)=164.444 E(ANGL)=198.516 | | E(DIHE)=29.300 E(IMPR)=32.125 E(VDW )=727.864 E(ELEC)=1539.322 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=8.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6516.467 E(kin)=13773.761 temperature=498.420 | | Etotal =-20290.228 grad(E)=36.354 E(BOND)=5486.407 E(ANGL)=3954.333 | | E(DIHE)=2532.854 E(IMPR)=313.305 E(VDW )=1175.987 E(ELEC)=-33845.496 | | E(HARM)=0.000 E(CDIH)=34.508 E(NCS )=0.000 E(NOE )=57.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6529.341 E(kin)=13801.593 temperature=499.427 | | Etotal =-20330.934 grad(E)=36.517 E(BOND)=5320.152 E(ANGL)=4004.001 | | E(DIHE)=2514.738 E(IMPR)=315.506 E(VDW )=1201.172 E(ELEC)=-33778.537 | | E(HARM)=0.000 E(CDIH)=24.198 E(NCS )=0.000 E(NOE )=67.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.892 E(kin)=54.598 temperature=1.976 | | Etotal =49.995 grad(E)=0.205 E(BOND)=94.696 E(ANGL)=49.989 | | E(DIHE)=6.374 E(IMPR)=6.500 E(VDW )=20.972 E(ELEC)=94.413 | | E(HARM)=0.000 E(CDIH)=6.301 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7494.684 E(kin)=13747.689 temperature=497.476 | | Etotal =-21242.372 grad(E)=35.961 E(BOND)=5230.442 E(ANGL)=3905.341 | | E(DIHE)=2511.059 E(IMPR)=291.161 E(VDW )=1568.382 E(ELEC)=-34840.874 | | E(HARM)=0.000 E(CDIH)=26.109 E(NCS )=0.000 E(NOE )=66.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1192.676 E(kin)=150.542 temperature=5.448 | | Etotal =1120.647 grad(E)=0.873 E(BOND)=161.035 E(ANGL)=190.224 | | E(DIHE)=27.536 E(IMPR)=31.511 E(VDW )=694.897 E(ELEC)=1495.213 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=8.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6434.937 E(kin)=13808.881 temperature=499.690 | | Etotal =-20243.817 grad(E)=36.339 E(BOND)=5410.571 E(ANGL)=3982.991 | | E(DIHE)=2508.148 E(IMPR)=328.328 E(VDW )=1237.298 E(ELEC)=-33811.658 | | E(HARM)=0.000 E(CDIH)=28.747 E(NCS )=0.000 E(NOE )=71.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6430.374 E(kin)=13808.012 temperature=499.659 | | Etotal =-20238.386 grad(E)=36.574 E(BOND)=5324.409 E(ANGL)=4020.727 | | E(DIHE)=2522.454 E(IMPR)=319.109 E(VDW )=1201.831 E(ELEC)=-33728.075 | | E(HARM)=0.000 E(CDIH)=31.581 E(NCS )=0.000 E(NOE )=69.578 | | 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)=42.281 E(kin)=74.764 temperature=2.705 | | Etotal =77.117 grad(E)=0.192 E(BOND)=99.035 E(ANGL)=48.131 | | E(DIHE)=13.673 E(IMPR)=5.458 E(VDW )=28.466 E(ELEC)=78.369 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=11.654 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-7376.427 E(kin)=13754.391 temperature=497.719 | | Etotal =-21130.818 grad(E)=36.029 E(BOND)=5240.883 E(ANGL)=3918.162 | | E(DIHE)=2512.325 E(IMPR)=294.267 E(VDW )=1527.654 E(ELEC)=-34717.230 | | E(HARM)=0.000 E(CDIH)=26.717 E(NCS )=0.000 E(NOE )=66.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1173.243 E(kin)=145.345 temperature=5.259 | | Etotal =1102.963 grad(E)=0.848 E(BOND)=158.154 E(ANGL)=183.677 | | E(DIHE)=26.600 E(IMPR)=31.033 E(VDW )=665.273 E(ELEC)=1452.666 | | E(HARM)=0.000 E(CDIH)=6.381 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 1158308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6340.876 E(kin)=13917.162 temperature=503.609 | | Etotal =-20258.038 grad(E)=36.085 E(BOND)=5370.166 E(ANGL)=3920.310 | | E(DIHE)=2514.656 E(IMPR)=298.549 E(VDW )=1151.676 E(ELEC)=-33607.803 | | E(HARM)=0.000 E(CDIH)=34.209 E(NCS )=0.000 E(NOE )=60.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6403.255 E(kin)=13808.032 temperature=499.660 | | Etotal =-20211.287 grad(E)=36.563 E(BOND)=5310.850 E(ANGL)=4035.594 | | E(DIHE)=2511.104 E(IMPR)=318.664 E(VDW )=1161.020 E(ELEC)=-33642.174 | | E(HARM)=0.000 E(CDIH)=27.822 E(NCS )=0.000 E(NOE )=65.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.526 E(kin)=90.867 temperature=3.288 | | Etotal =97.623 grad(E)=0.218 E(BOND)=90.810 E(ANGL)=71.129 | | E(DIHE)=9.490 E(IMPR)=7.938 E(VDW )=35.155 E(ELEC)=96.067 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7279.110 E(kin)=13759.755 temperature=497.913 | | Etotal =-21038.865 grad(E)=36.083 E(BOND)=5247.880 E(ANGL)=3929.905 | | E(DIHE)=2512.203 E(IMPR)=296.706 E(VDW )=1490.991 E(ELEC)=-34609.724 | | E(HARM)=0.000 E(CDIH)=26.828 E(NCS )=0.000 E(NOE )=66.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1150.791 E(kin)=141.765 temperature=5.130 | | Etotal =1082.555 grad(E)=0.823 E(BOND)=154.197 E(ANGL)=179.194 | | E(DIHE)=25.416 E(IMPR)=30.441 E(VDW )=640.742 E(ELEC)=1415.682 | | E(HARM)=0.000 E(CDIH)=6.292 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 1159655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6403.355 E(kin)=13744.662 temperature=497.367 | | Etotal =-20148.017 grad(E)=36.574 E(BOND)=5467.164 E(ANGL)=4034.488 | | E(DIHE)=2507.279 E(IMPR)=325.604 E(VDW )=1443.586 E(ELEC)=-34036.362 | | E(HARM)=0.000 E(CDIH)=21.839 E(NCS )=0.000 E(NOE )=88.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6367.104 E(kin)=13822.927 temperature=500.199 | | Etotal =-20190.031 grad(E)=36.599 E(BOND)=5328.652 E(ANGL)=4041.201 | | E(DIHE)=2501.493 E(IMPR)=310.142 E(VDW )=1250.249 E(ELEC)=-33714.640 | | E(HARM)=0.000 E(CDIH)=26.441 E(NCS )=0.000 E(NOE )=66.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.912 E(kin)=82.571 temperature=2.988 | | Etotal =93.318 grad(E)=0.406 E(BOND)=105.178 E(ANGL)=61.144 | | E(DIHE)=10.064 E(IMPR)=11.725 E(VDW )=72.939 E(ELEC)=151.175 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=10.308 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-7196.200 E(kin)=13765.498 temperature=498.121 | | Etotal =-20961.698 grad(E)=36.130 E(BOND)=5255.223 E(ANGL)=3940.023 | | E(DIHE)=2511.229 E(IMPR)=297.928 E(VDW )=1469.105 E(ELEC)=-34528.353 | | E(HARM)=0.000 E(CDIH)=26.793 E(NCS )=0.000 E(NOE )=66.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1128.172 E(kin)=138.636 temperature=5.017 | | Etotal =1061.002 grad(E)=0.808 E(BOND)=152.184 E(ANGL)=174.800 | | E(DIHE)=24.615 E(IMPR)=29.493 E(VDW )=615.225 E(ELEC)=1374.864 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=9.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6298.797 E(kin)=13799.652 temperature=499.356 | | Etotal =-20098.449 grad(E)=36.961 E(BOND)=5459.743 E(ANGL)=4106.479 | | E(DIHE)=2459.951 E(IMPR)=314.829 E(VDW )=1345.053 E(ELEC)=-33874.454 | | E(HARM)=0.000 E(CDIH)=27.732 E(NCS )=0.000 E(NOE )=62.217 | | 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)=-6389.173 E(kin)=13809.823 temperature=499.725 | | Etotal =-20198.997 grad(E)=36.512 E(BOND)=5309.182 E(ANGL)=4043.964 | | E(DIHE)=2489.813 E(IMPR)=315.113 E(VDW )=1360.262 E(ELEC)=-33818.886 | | E(HARM)=0.000 E(CDIH)=26.259 E(NCS )=0.000 E(NOE )=75.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.675 E(kin)=76.285 temperature=2.760 | | Etotal =94.527 grad(E)=0.364 E(BOND)=87.828 E(ANGL)=63.154 | | E(DIHE)=17.873 E(IMPR)=6.200 E(VDW )=57.356 E(ELEC)=130.859 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=6.446 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-7128.948 E(kin)=13769.192 temperature=498.254 | | Etotal =-20898.140 grad(E)=36.162 E(BOND)=5259.719 E(ANGL)=3948.685 | | E(DIHE)=2509.444 E(IMPR)=299.360 E(VDW )=1460.035 E(ELEC)=-34469.231 | | E(HARM)=0.000 E(CDIH)=26.748 E(NCS )=0.000 E(NOE )=67.099 | | 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 600 steps ----------------------- | E(kin)+E(total)=1103.007 E(kin)=135.105 temperature=4.889 | | Etotal =1037.833 grad(E)=0.788 E(BOND)=148.644 E(ANGL)=170.781 | | E(DIHE)=24.841 E(IMPR)=28.690 E(VDW )=590.033 E(ELEC)=1331.393 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6382.112 E(kin)=13731.941 temperature=496.906 | | Etotal =-20114.053 grad(E)=36.806 E(BOND)=5405.851 E(ANGL)=4038.212 | | E(DIHE)=2520.395 E(IMPR)=324.448 E(VDW )=1298.572 E(ELEC)=-33784.610 | | E(HARM)=0.000 E(CDIH)=19.722 E(NCS )=0.000 E(NOE )=63.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6447.318 E(kin)=13824.466 temperature=500.254 | | Etotal =-20271.784 grad(E)=36.479 E(BOND)=5286.731 E(ANGL)=4011.077 | | E(DIHE)=2489.011 E(IMPR)=315.701 E(VDW )=1322.248 E(ELEC)=-33778.081 | | E(HARM)=0.000 E(CDIH)=25.757 E(NCS )=0.000 E(NOE )=55.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.678 E(kin)=90.006 temperature=3.257 | | Etotal =104.083 grad(E)=0.313 E(BOND)=92.300 E(ANGL)=77.368 | | E(DIHE)=19.982 E(IMPR)=6.763 E(VDW )=41.342 E(ELEC)=64.781 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=7.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-7076.515 E(kin)=13773.444 temperature=498.408 | | Etotal =-20849.959 grad(E)=36.186 E(BOND)=5261.797 E(ANGL)=3953.484 | | E(DIHE)=2507.873 E(IMPR)=300.617 E(VDW )=1449.436 E(ELEC)=-34416.065 | | E(HARM)=0.000 E(CDIH)=26.672 E(NCS )=0.000 E(NOE )=66.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=1075.362 E(kin)=133.001 temperature=4.813 | | Etotal =1011.402 grad(E)=0.766 E(BOND)=145.268 E(ANGL)=166.312 | | E(DIHE)=25.099 E(IMPR)=27.969 E(VDW )=568.189 E(ELEC)=1292.476 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=9.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6394.904 E(kin)=13833.016 temperature=500.564 | | Etotal =-20227.920 grad(E)=36.466 E(BOND)=5285.318 E(ANGL)=3982.131 | | E(DIHE)=2481.315 E(IMPR)=341.642 E(VDW )=1358.914 E(ELEC)=-33738.960 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=44.193 | | 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)=-6416.014 E(kin)=13821.307 temperature=500.140 | | Etotal =-20237.321 grad(E)=36.496 E(BOND)=5281.261 E(ANGL)=3988.746 | | E(DIHE)=2495.916 E(IMPR)=324.488 E(VDW )=1300.241 E(ELEC)=-33707.155 | | E(HARM)=0.000 E(CDIH)=23.841 E(NCS )=0.000 E(NOE )=55.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.614 E(kin)=66.380 temperature=2.402 | | Etotal =66.586 grad(E)=0.192 E(BOND)=82.485 E(ANGL)=46.740 | | E(DIHE)=17.828 E(IMPR)=19.427 E(VDW )=37.840 E(ELEC)=66.442 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-7029.336 E(kin)=13776.863 temperature=498.532 | | Etotal =-20806.199 grad(E)=36.208 E(BOND)=5263.187 E(ANGL)=3956.003 | | E(DIHE)=2507.018 E(IMPR)=302.322 E(VDW )=1438.779 E(ELEC)=-34365.429 | | E(HARM)=0.000 E(CDIH)=26.470 E(NCS )=0.000 E(NOE )=65.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1050.138 E(kin)=129.971 temperature=4.703 | | Etotal =987.460 grad(E)=0.745 E(BOND)=141.797 E(ANGL)=161.004 | | E(DIHE)=24.843 E(IMPR)=28.127 E(VDW )=548.960 E(ELEC)=1258.896 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6446.689 E(kin)=13882.303 temperature=502.347 | | Etotal =-20328.992 grad(E)=36.292 E(BOND)=5218.775 E(ANGL)=3956.143 | | E(DIHE)=2484.721 E(IMPR)=319.533 E(VDW )=1225.803 E(ELEC)=-33608.283 | | E(HARM)=0.000 E(CDIH)=23.704 E(NCS )=0.000 E(NOE )=50.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6419.431 E(kin)=13824.242 temperature=500.246 | | Etotal =-20243.674 grad(E)=36.478 E(BOND)=5279.330 E(ANGL)=3959.553 | | E(DIHE)=2480.980 E(IMPR)=321.440 E(VDW )=1212.796 E(ELEC)=-33575.307 | | E(HARM)=0.000 E(CDIH)=24.143 E(NCS )=0.000 E(NOE )=53.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.945 E(kin)=54.020 temperature=1.955 | | Etotal =64.641 grad(E)=0.115 E(BOND)=87.675 E(ANGL)=45.022 | | E(DIHE)=5.848 E(IMPR)=9.898 E(VDW )=61.498 E(ELEC)=77.669 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=15.291 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-6988.676 E(kin)=13780.021 temperature=498.646 | | Etotal =-20768.697 grad(E)=36.226 E(BOND)=5264.263 E(ANGL)=3956.239 | | E(DIHE)=2505.283 E(IMPR)=303.596 E(VDW )=1423.714 E(ELEC)=-34312.754 | | E(HARM)=0.000 E(CDIH)=26.315 E(NCS )=0.000 E(NOE )=64.647 | | 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 750 steps ----------------------- | E(kin)+E(total)=1025.930 E(kin)=126.888 temperature=4.592 | | Etotal =964.386 grad(E)=0.723 E(BOND)=138.905 E(ANGL)=155.981 | | E(DIHE)=24.909 E(IMPR)=27.707 E(VDW )=533.570 E(ELEC)=1232.239 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=10.654 | | 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 1160368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6476.828 E(kin)=13823.313 temperature=500.213 | | Etotal =-20300.141 grad(E)=36.308 E(BOND)=5136.426 E(ANGL)=4007.774 | | E(DIHE)=2477.689 E(IMPR)=312.572 E(VDW )=1379.525 E(ELEC)=-33709.486 | | E(HARM)=0.000 E(CDIH)=27.264 E(NCS )=0.000 E(NOE )=68.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6458.444 E(kin)=13819.951 temperature=500.091 | | Etotal =-20278.396 grad(E)=36.420 E(BOND)=5265.661 E(ANGL)=3977.609 | | E(DIHE)=2485.885 E(IMPR)=312.208 E(VDW )=1365.731 E(ELEC)=-33773.306 | | E(HARM)=0.000 E(CDIH)=27.405 E(NCS )=0.000 E(NOE )=60.411 | | 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)=36.116 E(kin)=45.725 temperature=1.655 | | Etotal =55.652 grad(E)=0.134 E(BOND)=74.905 E(ANGL)=48.678 | | E(DIHE)=12.428 E(IMPR)=9.528 E(VDW )=58.212 E(ELEC)=100.477 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-6955.536 E(kin)=13782.517 temperature=498.736 | | Etotal =-20738.053 grad(E)=36.238 E(BOND)=5264.351 E(ANGL)=3957.575 | | E(DIHE)=2504.070 E(IMPR)=304.135 E(VDW )=1420.090 E(ELEC)=-34279.039 | | E(HARM)=0.000 E(CDIH)=26.383 E(NCS )=0.000 E(NOE )=64.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1001.651 E(kin)=123.767 temperature=4.479 | | Etotal =941.378 grad(E)=0.703 E(BOND)=135.792 E(ANGL)=151.606 | | E(DIHE)=24.767 E(IMPR)=27.013 E(VDW )=517.022 E(ELEC)=1200.497 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=10.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6377.420 E(kin)=13738.571 temperature=497.146 | | Etotal =-20115.991 grad(E)=36.351 E(BOND)=5172.615 E(ANGL)=4036.607 | | E(DIHE)=2496.462 E(IMPR)=330.961 E(VDW )=1282.792 E(ELEC)=-33514.814 | | E(HARM)=0.000 E(CDIH)=26.838 E(NCS )=0.000 E(NOE )=52.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6461.258 E(kin)=13802.994 temperature=499.477 | | Etotal =-20264.252 grad(E)=36.332 E(BOND)=5249.707 E(ANGL)=3995.697 | | E(DIHE)=2478.010 E(IMPR)=314.867 E(VDW )=1335.457 E(ELEC)=-33720.063 | | E(HARM)=0.000 E(CDIH)=27.771 E(NCS )=0.000 E(NOE )=54.303 | | 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)=45.147 E(kin)=63.539 temperature=2.299 | | Etotal =79.450 grad(E)=0.096 E(BOND)=72.945 E(ANGL)=42.172 | | E(DIHE)=13.766 E(IMPR)=15.194 E(VDW )=70.865 E(ELEC)=79.181 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-6926.461 E(kin)=13783.722 temperature=498.780 | | Etotal =-20710.183 grad(E)=36.244 E(BOND)=5263.489 E(ANGL)=3959.817 | | E(DIHE)=2502.537 E(IMPR)=304.766 E(VDW )=1415.111 E(ELEC)=-34246.158 | | E(HARM)=0.000 E(CDIH)=26.464 E(NCS )=0.000 E(NOE )=63.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=978.740 E(kin)=121.152 temperature=4.384 | | Etotal =920.251 grad(E)=0.682 E(BOND)=132.965 E(ANGL)=147.707 | | E(DIHE)=25.021 E(IMPR)=26.585 E(VDW )=502.274 E(ELEC)=1172.214 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6279.001 E(kin)=13860.561 temperature=501.561 | | Etotal =-20139.562 grad(E)=36.411 E(BOND)=5118.724 E(ANGL)=3963.370 | | E(DIHE)=2548.688 E(IMPR)=332.780 E(VDW )=1159.493 E(ELEC)=-33335.049 | | E(HARM)=0.000 E(CDIH)=28.603 E(NCS )=0.000 E(NOE )=43.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6300.882 E(kin)=13809.097 temperature=499.698 | | Etotal =-20109.978 grad(E)=36.406 E(BOND)=5242.803 E(ANGL)=3998.177 | | E(DIHE)=2504.504 E(IMPR)=332.374 E(VDW )=1170.968 E(ELEC)=-33441.799 | | E(HARM)=0.000 E(CDIH)=26.118 E(NCS )=0.000 E(NOE )=56.875 | | 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)=22.944 E(kin)=57.009 temperature=2.063 | | Etotal =55.187 grad(E)=0.168 E(BOND)=86.119 E(ANGL)=60.547 | | E(DIHE)=26.010 E(IMPR)=11.487 E(VDW )=33.407 E(ELEC)=72.501 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-6891.707 E(kin)=13785.131 temperature=498.831 | | Etotal =-20676.838 grad(E)=36.253 E(BOND)=5262.340 E(ANGL)=3961.949 | | E(DIHE)=2502.647 E(IMPR)=306.300 E(VDW )=1401.548 E(ELEC)=-34201.471 | | E(HARM)=0.000 E(CDIH)=26.445 E(NCS )=0.000 E(NOE )=63.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=961.913 E(kin)=118.646 temperature=4.293 | | Etotal =904.923 grad(E)=0.665 E(BOND)=130.889 E(ANGL)=144.521 | | E(DIHE)=25.081 E(IMPR)=26.736 E(VDW )=491.379 E(ELEC)=1154.117 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6347.183 E(kin)=13744.099 temperature=497.346 | | Etotal =-20091.282 grad(E)=36.422 E(BOND)=5154.416 E(ANGL)=4105.957 | | E(DIHE)=2466.231 E(IMPR)=324.261 E(VDW )=1189.263 E(ELEC)=-33421.086 | | E(HARM)=0.000 E(CDIH)=34.756 E(NCS )=0.000 E(NOE )=54.921 | | 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)=-6335.555 E(kin)=13823.703 temperature=500.227 | | Etotal =-20159.257 grad(E)=36.313 E(BOND)=5226.351 E(ANGL)=3997.548 | | E(DIHE)=2502.164 E(IMPR)=321.445 E(VDW )=1141.955 E(ELEC)=-33433.397 | | E(HARM)=0.000 E(CDIH)=25.232 E(NCS )=0.000 E(NOE )=59.445 | | 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)=37.447 E(kin)=60.416 temperature=2.186 | | Etotal =64.986 grad(E)=0.168 E(BOND)=84.783 E(ANGL)=60.920 | | E(DIHE)=17.696 E(IMPR)=10.281 E(VDW )=47.385 E(ELEC)=73.465 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6862.436 E(kin)=13787.161 temperature=498.904 | | Etotal =-20649.597 grad(E)=36.256 E(BOND)=5260.446 E(ANGL)=3963.822 | | E(DIHE)=2502.621 E(IMPR)=307.097 E(VDW )=1387.885 E(ELEC)=-34161.046 | | E(HARM)=0.000 E(CDIH)=26.381 E(NCS )=0.000 E(NOE )=63.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=944.497 E(kin)=116.629 temperature=4.220 | | Etotal =888.463 grad(E)=0.649 E(BOND)=129.125 E(ANGL)=141.582 | | E(DIHE)=24.748 E(IMPR)=26.347 E(VDW )=481.896 E(ELEC)=1136.477 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=10.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6404.269 E(kin)=13916.037 temperature=503.568 | | Etotal =-20320.305 grad(E)=36.317 E(BOND)=5211.372 E(ANGL)=3943.626 | | E(DIHE)=2472.450 E(IMPR)=312.574 E(VDW )=1186.870 E(ELEC)=-33513.417 | | E(HARM)=0.000 E(CDIH)=17.679 E(NCS )=0.000 E(NOE )=48.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6268.161 E(kin)=13828.713 temperature=500.408 | | Etotal =-20096.874 grad(E)=36.407 E(BOND)=5234.275 E(ANGL)=3976.823 | | E(DIHE)=2486.082 E(IMPR)=310.296 E(VDW )=1200.331 E(ELEC)=-33389.279 | | E(HARM)=0.000 E(CDIH)=25.922 E(NCS )=0.000 E(NOE )=58.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.086 E(kin)=84.775 temperature=3.068 | | Etotal =103.231 grad(E)=0.131 E(BOND)=77.652 E(ANGL)=38.332 | | E(DIHE)=10.937 E(IMPR)=11.006 E(VDW )=19.319 E(ELEC)=84.470 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6832.722 E(kin)=13789.239 temperature=498.980 | | Etotal =-20621.961 grad(E)=36.263 E(BOND)=5259.137 E(ANGL)=3964.472 | | E(DIHE)=2501.794 E(IMPR)=307.257 E(VDW )=1378.507 E(ELEC)=-34122.458 | | E(HARM)=0.000 E(CDIH)=26.358 E(NCS )=0.000 E(NOE )=62.970 | | 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 1000 steps ----------------------- | E(kin)+E(total)=929.721 E(kin)=115.600 temperature=4.183 | | Etotal =874.610 grad(E)=0.634 E(BOND)=127.176 E(ANGL)=138.292 | | E(DIHE)=24.511 E(IMPR)=25.807 E(VDW )=471.489 E(ELEC)=1120.558 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=10.114 | | 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 1159330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6343.860 E(kin)=13741.823 temperature=497.264 | | Etotal =-20085.684 grad(E)=36.470 E(BOND)=5243.569 E(ANGL)=3979.101 | | E(DIHE)=2481.772 E(IMPR)=331.158 E(VDW )=1247.386 E(ELEC)=-33463.570 | | E(HARM)=0.000 E(CDIH)=31.669 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)=-6449.862 E(kin)=13805.575 temperature=499.571 | | Etotal =-20255.437 grad(E)=36.279 E(BOND)=5185.680 E(ANGL)=3960.294 | | E(DIHE)=2472.222 E(IMPR)=323.697 E(VDW )=1207.827 E(ELEC)=-33491.537 | | E(HARM)=0.000 E(CDIH)=26.651 E(NCS )=0.000 E(NOE )=59.730 | | 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)=42.570 E(kin)=60.248 temperature=2.180 | | Etotal =80.901 grad(E)=0.162 E(BOND)=66.757 E(ANGL)=56.260 | | E(DIHE)=6.942 E(IMPR)=7.647 E(VDW )=31.999 E(ELEC)=49.576 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=7.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6814.490 E(kin)=13790.017 temperature=499.008 | | Etotal =-20604.507 grad(E)=36.264 E(BOND)=5255.640 E(ANGL)=3964.273 | | E(DIHE)=2500.386 E(IMPR)=308.040 E(VDW )=1370.380 E(ELEC)=-34092.414 | | E(HARM)=0.000 E(CDIH)=26.372 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=911.018 E(kin)=113.631 temperature=4.112 | | Etotal =857.275 grad(E)=0.620 E(BOND)=125.938 E(ANGL)=135.519 | | E(DIHE)=24.782 E(IMPR)=25.482 E(VDW )=461.612 E(ELEC)=1101.829 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=10.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1159836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6444.353 E(kin)=13915.195 temperature=503.538 | | Etotal =-20359.548 grad(E)=36.093 E(BOND)=5104.750 E(ANGL)=3906.059 | | E(DIHE)=2482.853 E(IMPR)=312.340 E(VDW )=1114.842 E(ELEC)=-33363.612 | | E(HARM)=0.000 E(CDIH)=19.396 E(NCS )=0.000 E(NOE )=63.824 | | 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)=-6351.700 E(kin)=13833.334 temperature=500.575 | | Etotal =-20185.034 grad(E)=36.298 E(BOND)=5206.159 E(ANGL)=3952.517 | | E(DIHE)=2487.197 E(IMPR)=318.130 E(VDW )=1245.737 E(ELEC)=-33480.615 | | E(HARM)=0.000 E(CDIH)=24.682 E(NCS )=0.000 E(NOE )=61.159 | | 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)=44.510 E(kin)=59.932 temperature=2.169 | | Etotal =80.077 grad(E)=0.174 E(BOND)=69.294 E(ANGL)=43.562 | | E(DIHE)=8.265 E(IMPR)=9.176 E(VDW )=84.219 E(ELEC)=94.257 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=5.618 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-6793.455 E(kin)=13791.986 temperature=499.079 | | Etotal =-20585.440 grad(E)=36.266 E(BOND)=5253.390 E(ANGL)=3963.739 | | E(DIHE)=2499.786 E(IMPR)=308.498 E(VDW )=1364.714 E(ELEC)=-34064.605 | | E(HARM)=0.000 E(CDIH)=26.296 E(NCS )=0.000 E(NOE )=62.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=895.328 E(kin)=112.115 temperature=4.057 | | Etotal =842.283 grad(E)=0.607 E(BOND)=124.354 E(ANGL)=132.752 | | E(DIHE)=24.431 E(IMPR)=25.061 E(VDW )=452.103 E(ELEC)=1084.199 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=9.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6407.169 E(kin)=13638.571 temperature=493.528 | | Etotal =-20045.740 grad(E)=36.639 E(BOND)=5203.175 E(ANGL)=4027.324 | | E(DIHE)=2465.807 E(IMPR)=336.141 E(VDW )=1220.275 E(ELEC)=-33388.806 | | E(HARM)=0.000 E(CDIH)=30.777 E(NCS )=0.000 E(NOE )=59.568 | | 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)=-6404.727 E(kin)=13808.000 temperature=499.659 | | Etotal =-20212.727 grad(E)=36.301 E(BOND)=5196.512 E(ANGL)=3973.034 | | E(DIHE)=2475.645 E(IMPR)=310.436 E(VDW )=1121.874 E(ELEC)=-33382.012 | | E(HARM)=0.000 E(CDIH)=26.869 E(NCS )=0.000 E(NOE )=64.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.874 E(kin)=64.694 temperature=2.341 | | Etotal =64.159 grad(E)=0.152 E(BOND)=61.363 E(ANGL)=47.678 | | E(DIHE)=12.309 E(IMPR)=13.036 E(VDW )=49.850 E(ELEC)=68.276 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6776.553 E(kin)=13792.682 temperature=499.104 | | Etotal =-20569.235 grad(E)=36.267 E(BOND)=5250.917 E(ANGL)=3964.143 | | E(DIHE)=2498.737 E(IMPR)=308.583 E(VDW )=1354.156 E(ELEC)=-34034.927 | | E(HARM)=0.000 E(CDIH)=26.320 E(NCS )=0.000 E(NOE )=62.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=879.251 E(kin)=110.526 temperature=4.000 | | Etotal =827.376 grad(E)=0.594 E(BOND)=122.841 E(ANGL)=130.227 | | E(DIHE)=24.531 E(IMPR)=24.664 E(VDW )=445.051 E(ELEC)=1069.561 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=9.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6407.028 E(kin)=13862.297 temperature=501.623 | | Etotal =-20269.325 grad(E)=35.928 E(BOND)=5032.189 E(ANGL)=4012.347 | | E(DIHE)=2502.512 E(IMPR)=321.526 E(VDW )=1229.107 E(ELEC)=-33447.266 | | E(HARM)=0.000 E(CDIH)=23.687 E(NCS )=0.000 E(NOE )=56.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6385.802 E(kin)=13820.595 temperature=500.114 | | Etotal =-20206.396 grad(E)=36.295 E(BOND)=5203.678 E(ANGL)=3961.119 | | E(DIHE)=2488.394 E(IMPR)=313.363 E(VDW )=1261.204 E(ELEC)=-33528.397 | | E(HARM)=0.000 E(CDIH)=29.352 E(NCS )=0.000 E(NOE )=64.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.494 E(kin)=58.934 temperature=2.133 | | Etotal =63.847 grad(E)=0.192 E(BOND)=65.593 E(ANGL)=38.944 | | E(DIHE)=16.411 E(IMPR)=11.776 E(VDW )=27.575 E(ELEC)=42.462 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6760.272 E(kin)=13793.845 temperature=499.146 | | Etotal =-20554.117 grad(E)=36.268 E(BOND)=5248.949 E(ANGL)=3964.017 | | E(DIHE)=2498.306 E(IMPR)=308.782 E(VDW )=1350.283 E(ELEC)=-34013.821 | | E(HARM)=0.000 E(CDIH)=26.447 E(NCS )=0.000 E(NOE )=62.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=864.295 E(kin)=109.008 temperature=3.945 | | Etotal =813.299 grad(E)=0.583 E(BOND)=121.365 E(ANGL)=127.735 | | E(DIHE)=24.335 E(IMPR)=24.283 E(VDW )=436.113 E(ELEC)=1051.958 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=9.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6468.681 E(kin)=13771.508 temperature=498.338 | | Etotal =-20240.190 grad(E)=36.123 E(BOND)=5214.578 E(ANGL)=3961.768 | | E(DIHE)=2473.414 E(IMPR)=317.950 E(VDW )=1189.851 E(ELEC)=-33476.101 | | E(HARM)=0.000 E(CDIH)=25.624 E(NCS )=0.000 E(NOE )=52.726 | | 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)=-6386.314 E(kin)=13824.155 temperature=500.243 | | Etotal =-20210.469 grad(E)=36.260 E(BOND)=5178.905 E(ANGL)=4005.992 | | E(DIHE)=2481.957 E(IMPR)=322.008 E(VDW )=1207.358 E(ELEC)=-33487.937 | | E(HARM)=0.000 E(CDIH)=22.349 E(NCS )=0.000 E(NOE )=58.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.420 E(kin)=73.013 temperature=2.642 | | Etotal =84.979 grad(E)=0.149 E(BOND)=71.488 E(ANGL)=41.458 | | E(DIHE)=9.114 E(IMPR)=6.383 E(VDW )=37.674 E(ELEC)=30.955 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6745.314 E(kin)=13795.057 temperature=499.190 | | Etotal =-20540.371 grad(E)=36.268 E(BOND)=5246.147 E(ANGL)=3965.696 | | E(DIHE)=2497.652 E(IMPR)=309.311 E(VDW )=1344.566 E(ELEC)=-33992.786 | | E(HARM)=0.000 E(CDIH)=26.283 E(NCS )=0.000 E(NOE )=62.760 | | 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 1250 steps ----------------------- | E(kin)+E(total)=850.050 E(kin)=107.963 temperature=3.907 | | Etotal =799.888 grad(E)=0.572 E(BOND)=120.553 E(ANGL)=125.698 | | E(DIHE)=24.126 E(IMPR)=23.967 E(VDW )=428.285 E(ELEC)=1035.861 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=9.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6316.401 E(kin)=13811.683 temperature=499.792 | | Etotal =-20128.084 grad(E)=36.238 E(BOND)=5157.608 E(ANGL)=3995.481 | | E(DIHE)=2468.478 E(IMPR)=328.585 E(VDW )=1256.385 E(ELEC)=-33428.943 | | E(HARM)=0.000 E(CDIH)=20.268 E(NCS )=0.000 E(NOE )=74.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6416.011 E(kin)=13799.813 temperature=499.362 | | Etotal =-20215.824 grad(E)=36.165 E(BOND)=5157.603 E(ANGL)=3982.531 | | E(DIHE)=2467.070 E(IMPR)=318.866 E(VDW )=1162.644 E(ELEC)=-33389.099 | | E(HARM)=0.000 E(CDIH)=23.716 E(NCS )=0.000 E(NOE )=60.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.655 E(kin)=70.736 temperature=2.560 | | Etotal =85.039 grad(E)=0.194 E(BOND)=63.405 E(ANGL)=37.717 | | E(DIHE)=6.683 E(IMPR)=11.313 E(VDW )=52.527 E(ELEC)=60.360 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6732.648 E(kin)=13795.240 temperature=499.197 | | Etotal =-20527.889 grad(E)=36.264 E(BOND)=5242.742 E(ANGL)=3966.344 | | E(DIHE)=2496.476 E(IMPR)=309.678 E(VDW )=1337.569 E(ELEC)=-33969.567 | | E(HARM)=0.000 E(CDIH)=26.184 E(NCS )=0.000 E(NOE )=62.687 | | 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 1300 steps ----------------------- | E(kin)+E(total)=835.985 E(kin)=106.775 temperature=3.864 | | Etotal =787.011 grad(E)=0.563 E(BOND)=120.078 E(ANGL)=123.521 | | E(DIHE)=24.413 E(IMPR)=23.677 E(VDW )=421.548 E(ELEC)=1022.427 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6399.553 E(kin)=13690.234 temperature=495.397 | | Etotal =-20089.788 grad(E)=36.418 E(BOND)=5290.890 E(ANGL)=3962.494 | | E(DIHE)=2489.087 E(IMPR)=309.272 E(VDW )=1168.754 E(ELEC)=-33395.969 | | E(HARM)=0.000 E(CDIH)=32.525 E(NCS )=0.000 E(NOE )=53.160 | | 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)=-6395.235 E(kin)=13825.225 temperature=500.282 | | Etotal =-20220.460 grad(E)=36.196 E(BOND)=5175.033 E(ANGL)=3993.392 | | E(DIHE)=2469.626 E(IMPR)=321.993 E(VDW )=1156.852 E(ELEC)=-33421.010 | | E(HARM)=0.000 E(CDIH)=25.107 E(NCS )=0.000 E(NOE )=58.547 | | 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)=40.255 E(kin)=71.759 temperature=2.597 | | Etotal =72.838 grad(E)=0.194 E(BOND)=63.239 E(ANGL)=45.021 | | E(DIHE)=10.065 E(IMPR)=9.112 E(VDW )=36.597 E(ELEC)=86.432 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=7.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6720.151 E(kin)=13796.351 temperature=499.237 | | Etotal =-20516.502 grad(E)=36.262 E(BOND)=5240.234 E(ANGL)=3967.345 | | E(DIHE)=2495.481 E(IMPR)=310.134 E(VDW )=1330.876 E(ELEC)=-33949.250 | | E(HARM)=0.000 E(CDIH)=26.144 E(NCS )=0.000 E(NOE )=62.533 | | 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 1350 steps ----------------------- | E(kin)+E(total)=822.865 E(kin)=105.837 temperature=3.830 | | Etotal =774.605 grad(E)=0.553 E(BOND)=119.148 E(ANGL)=121.628 | | E(DIHE)=24.564 E(IMPR)=23.417 E(VDW )=415.133 E(ELEC)=1008.786 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=9.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6283.156 E(kin)=13838.638 temperature=500.767 | | Etotal =-20121.793 grad(E)=36.196 E(BOND)=5149.106 E(ANGL)=4027.159 | | E(DIHE)=2482.917 E(IMPR)=325.481 E(VDW )=1334.301 E(ELEC)=-33530.710 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=73.644 | | 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)=-6311.916 E(kin)=13807.302 temperature=499.633 | | Etotal =-20119.218 grad(E)=36.224 E(BOND)=5167.264 E(ANGL)=3944.167 | | E(DIHE)=2486.516 E(IMPR)=321.063 E(VDW )=1251.084 E(ELEC)=-33381.113 | | E(HARM)=0.000 E(CDIH)=25.105 E(NCS )=0.000 E(NOE )=66.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.677 E(kin)=79.528 temperature=2.878 | | Etotal =78.285 grad(E)=0.177 E(BOND)=69.884 E(ANGL)=57.522 | | E(DIHE)=6.670 E(IMPR)=7.861 E(VDW )=35.971 E(ELEC)=65.740 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-6705.572 E(kin)=13796.742 temperature=499.251 | | Etotal =-20502.314 grad(E)=36.260 E(BOND)=5237.628 E(ANGL)=3966.518 | | E(DIHE)=2495.161 E(IMPR)=310.525 E(VDW )=1328.026 E(ELEC)=-33928.960 | | E(HARM)=0.000 E(CDIH)=26.107 E(NCS )=0.000 E(NOE )=62.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=811.611 E(kin)=105.031 temperature=3.801 | | Etotal =764.355 grad(E)=0.545 E(BOND)=118.520 E(ANGL)=120.007 | | E(DIHE)=24.211 E(IMPR)=23.132 E(VDW )=407.978 E(ELEC)=996.281 | | E(HARM)=0.000 E(CDIH)=6.177 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 1167148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6320.040 E(kin)=13760.712 temperature=497.947 | | Etotal =-20080.752 grad(E)=36.246 E(BOND)=5201.308 E(ANGL)=3969.639 | | E(DIHE)=2490.134 E(IMPR)=352.501 E(VDW )=1332.134 E(ELEC)=-33511.541 | | E(HARM)=0.000 E(CDIH)=22.169 E(NCS )=0.000 E(NOE )=62.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6307.031 E(kin)=13820.337 temperature=500.105 | | Etotal =-20127.367 grad(E)=36.211 E(BOND)=5162.374 E(ANGL)=3973.107 | | E(DIHE)=2480.004 E(IMPR)=324.162 E(VDW )=1329.197 E(ELEC)=-33483.200 | | E(HARM)=0.000 E(CDIH)=23.859 E(NCS )=0.000 E(NOE )=63.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.082 E(kin)=38.853 temperature=1.406 | | Etotal =45.218 grad(E)=0.100 E(BOND)=64.443 E(ANGL)=42.966 | | E(DIHE)=6.293 E(IMPR)=10.722 E(VDW )=46.472 E(ELEC)=55.623 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=7.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6691.829 E(kin)=13797.556 temperature=499.281 | | Etotal =-20489.384 grad(E)=36.259 E(BOND)=5235.033 E(ANGL)=3966.745 | | E(DIHE)=2494.638 E(IMPR)=310.995 E(VDW )=1328.066 E(ELEC)=-33913.589 | | E(HARM)=0.000 E(CDIH)=26.030 E(NCS )=0.000 E(NOE )=62.697 | | 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 1450 steps ----------------------- | E(kin)+E(total)=800.821 E(kin)=103.545 temperature=3.747 | | Etotal =754.217 grad(E)=0.536 E(BOND)=117.875 E(ANGL)=118.196 | | E(DIHE)=23.979 E(IMPR)=22.952 E(VDW )=400.975 E(ELEC)=982.380 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6327.502 E(kin)=13728.303 temperature=496.775 | | Etotal =-20055.805 grad(E)=36.223 E(BOND)=5190.523 E(ANGL)=4035.431 | | E(DIHE)=2500.512 E(IMPR)=329.783 E(VDW )=1093.773 E(ELEC)=-33296.607 | | E(HARM)=0.000 E(CDIH)=26.971 E(NCS )=0.000 E(NOE )=63.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6320.789 E(kin)=13817.537 temperature=500.004 | | Etotal =-20138.326 grad(E)=36.171 E(BOND)=5159.948 E(ANGL)=3986.581 | | E(DIHE)=2493.644 E(IMPR)=329.436 E(VDW )=1228.616 E(ELEC)=-33425.425 | | E(HARM)=0.000 E(CDIH)=26.044 E(NCS )=0.000 E(NOE )=62.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.310 E(kin)=70.217 temperature=2.541 | | Etotal =73.724 grad(E)=0.121 E(BOND)=57.666 E(ANGL)=44.124 | | E(DIHE)=10.210 E(IMPR)=14.464 E(VDW )=55.991 E(ELEC)=62.497 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=5.475 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-6679.461 E(kin)=13798.222 temperature=499.305 | | Etotal =-20477.682 grad(E)=36.256 E(BOND)=5232.530 E(ANGL)=3967.406 | | E(DIHE)=2494.605 E(IMPR)=311.610 E(VDW )=1324.751 E(ELEC)=-33897.317 | | E(HARM)=0.000 E(CDIH)=26.030 E(NCS )=0.000 E(NOE )=62.702 | | 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 1500 steps ----------------------- | E(kin)+E(total)=790.205 E(kin)=102.672 temperature=3.715 | | Etotal =744.335 grad(E)=0.527 E(BOND)=117.149 E(ANGL)=116.543 | | E(DIHE)=23.650 E(IMPR)=22.960 E(VDW )=394.772 E(ELEC)=969.902 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6208.125 E(kin)=13865.614 temperature=501.743 | | Etotal =-20073.738 grad(E)=36.083 E(BOND)=5164.882 E(ANGL)=4003.072 | | E(DIHE)=2512.317 E(IMPR)=327.505 E(VDW )=1334.947 E(ELEC)=-33499.574 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=71.596 | | 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)=-6259.123 E(kin)=13805.740 temperature=499.577 | | Etotal =-20064.863 grad(E)=36.180 E(BOND)=5160.778 E(ANGL)=3954.630 | | E(DIHE)=2490.349 E(IMPR)=319.570 E(VDW )=1233.224 E(ELEC)=-33313.546 | | E(HARM)=0.000 E(CDIH)=21.870 E(NCS )=0.000 E(NOE )=68.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.986 E(kin)=54.357 temperature=1.967 | | Etotal =57.494 grad(E)=0.108 E(BOND)=59.417 E(ANGL)=42.366 | | E(DIHE)=17.137 E(IMPR)=5.094 E(VDW )=73.075 E(ELEC)=80.075 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6665.901 E(kin)=13798.464 temperature=499.313 | | Etotal =-20464.366 grad(E)=36.253 E(BOND)=5230.216 E(ANGL)=3966.994 | | E(DIHE)=2494.468 E(IMPR)=311.866 E(VDW )=1321.799 E(ELEC)=-33878.485 | | E(HARM)=0.000 E(CDIH)=25.896 E(NCS )=0.000 E(NOE )=62.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=780.916 E(kin)=101.481 temperature=3.672 | | Etotal =735.927 grad(E)=0.519 E(BOND)=116.429 E(ANGL)=114.922 | | E(DIHE)=23.480 E(IMPR)=22.649 E(VDW )=388.911 E(ELEC)=959.797 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=9.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6066.748 E(kin)=13731.266 temperature=496.882 | | Etotal =-19798.014 grad(E)=36.464 E(BOND)=5244.961 E(ANGL)=3929.604 | | E(DIHE)=2489.474 E(IMPR)=328.210 E(VDW )=1305.992 E(ELEC)=-33162.357 | | E(HARM)=0.000 E(CDIH)=24.836 E(NCS )=0.000 E(NOE )=41.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6140.304 E(kin)=13797.291 temperature=499.271 | | Etotal =-19937.595 grad(E)=36.228 E(BOND)=5157.039 E(ANGL)=3988.443 | | E(DIHE)=2499.287 E(IMPR)=335.096 E(VDW )=1268.942 E(ELEC)=-33268.122 | | E(HARM)=0.000 E(CDIH)=25.150 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)=51.970 E(kin)=48.205 temperature=1.744 | | Etotal =70.633 grad(E)=0.137 E(BOND)=54.618 E(ANGL)=37.765 | | E(DIHE)=7.715 E(IMPR)=7.230 E(VDW )=58.126 E(ELEC)=92.563 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=7.282 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-6649.477 E(kin)=13798.428 temperature=499.312 | | Etotal =-20447.904 grad(E)=36.252 E(BOND)=5227.929 E(ANGL)=3967.664 | | E(DIHE)=2494.619 E(IMPR)=312.592 E(VDW )=1320.147 E(ELEC)=-33859.412 | | E(HARM)=0.000 E(CDIH)=25.873 E(NCS )=0.000 E(NOE )=62.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=774.093 E(kin)=100.246 temperature=3.628 | | Etotal =730.220 grad(E)=0.512 E(BOND)=115.704 E(ANGL)=113.370 | | E(DIHE)=23.166 E(IMPR)=22.691 E(VDW )=383.034 E(ELEC)=950.772 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=9.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6157.129 E(kin)=13809.230 temperature=499.703 | | Etotal =-19966.358 grad(E)=36.281 E(BOND)=5129.055 E(ANGL)=4067.111 | | E(DIHE)=2465.008 E(IMPR)=336.435 E(VDW )=1062.972 E(ELEC)=-33120.828 | | E(HARM)=0.000 E(CDIH)=28.643 E(NCS )=0.000 E(NOE )=65.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6100.486 E(kin)=13831.132 temperature=500.496 | | Etotal =-19931.618 grad(E)=36.287 E(BOND)=5163.858 E(ANGL)=3978.419 | | E(DIHE)=2467.538 E(IMPR)=319.846 E(VDW )=1116.335 E(ELEC)=-33056.982 | | E(HARM)=0.000 E(CDIH)=23.292 E(NCS )=0.000 E(NOE )=56.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.305 E(kin)=57.758 temperature=2.090 | | Etotal =66.350 grad(E)=0.160 E(BOND)=50.472 E(ANGL)=59.111 | | E(DIHE)=11.440 E(IMPR)=12.007 E(VDW )=67.748 E(ELEC)=55.577 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=9.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6632.840 E(kin)=13799.419 temperature=499.348 | | Etotal =-20432.259 grad(E)=36.253 E(BOND)=5225.987 E(ANGL)=3967.990 | | E(DIHE)=2493.798 E(IMPR)=312.812 E(VDW )=1313.971 E(ELEC)=-33835.095 | | E(HARM)=0.000 E(CDIH)=25.794 E(NCS )=0.000 E(NOE )=62.484 | | 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 1650 steps ----------------------- | E(kin)+E(total)=768.090 E(kin)=99.385 temperature=3.596 | | Etotal =724.588 grad(E)=0.505 E(BOND)=114.802 E(ANGL)=112.128 | | E(DIHE)=23.365 E(IMPR)=22.477 E(VDW )=378.984 E(ELEC)=946.356 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=9.332 | | 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 1167078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6197.450 E(kin)=13799.213 temperature=499.341 | | Etotal =-19996.662 grad(E)=36.316 E(BOND)=5127.691 E(ANGL)=3960.297 | | E(DIHE)=2481.237 E(IMPR)=317.798 E(VDW )=1092.930 E(ELEC)=-33053.242 | | E(HARM)=0.000 E(CDIH)=23.379 E(NCS )=0.000 E(NOE )=53.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6196.534 E(kin)=13822.298 temperature=500.176 | | Etotal =-20018.832 grad(E)=36.227 E(BOND)=5154.723 E(ANGL)=3985.374 | | E(DIHE)=2475.139 E(IMPR)=326.039 E(VDW )=1088.862 E(ELEC)=-33134.616 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=63.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.959 E(kin)=79.365 temperature=2.872 | | Etotal =85.920 grad(E)=0.312 E(BOND)=62.009 E(ANGL)=58.414 | | E(DIHE)=6.767 E(IMPR)=4.506 E(VDW )=26.969 E(ELEC)=34.214 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=4.474 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-6620.008 E(kin)=13800.092 temperature=499.372 | | Etotal =-20420.099 grad(E)=36.253 E(BOND)=5223.891 E(ANGL)=3968.501 | | E(DIHE)=2493.249 E(IMPR)=313.201 E(VDW )=1307.350 E(ELEC)=-33814.493 | | E(HARM)=0.000 E(CDIH)=25.694 E(NCS )=0.000 E(NOE )=62.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=760.319 E(kin)=98.929 temperature=3.580 | | Etotal =717.414 grad(E)=0.500 E(BOND)=114.237 E(ANGL)=110.959 | | E(DIHE)=23.263 E(IMPR)=22.270 E(VDW )=375.330 E(ELEC)=939.835 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=9.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1166110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6336.990 E(kin)=13802.073 temperature=499.444 | | Etotal =-20139.063 grad(E)=36.254 E(BOND)=5195.680 E(ANGL)=3949.828 | | E(DIHE)=2482.965 E(IMPR)=310.646 E(VDW )=1059.063 E(ELEC)=-33220.443 | | E(HARM)=0.000 E(CDIH)=23.369 E(NCS )=0.000 E(NOE )=59.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6332.267 E(kin)=13835.297 temperature=500.646 | | Etotal =-20167.564 grad(E)=36.113 E(BOND)=5123.267 E(ANGL)=3942.816 | | E(DIHE)=2480.979 E(IMPR)=320.674 E(VDW )=1025.146 E(ELEC)=-33147.941 | | E(HARM)=0.000 E(CDIH)=25.400 E(NCS )=0.000 E(NOE )=62.094 | | 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)=59.171 E(kin)=61.669 temperature=2.232 | | Etotal =67.774 grad(E)=0.218 E(BOND)=53.223 E(ANGL)=51.288 | | E(DIHE)=11.198 E(IMPR)=8.738 E(VDW )=50.557 E(ELEC)=48.230 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=9.131 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-6611.787 E(kin)=13801.097 temperature=499.409 | | Etotal =-20412.884 grad(E)=36.249 E(BOND)=5221.016 E(ANGL)=3967.767 | | E(DIHE)=2492.899 E(IMPR)=313.415 E(VDW )=1299.287 E(ELEC)=-33795.449 | | E(HARM)=0.000 E(CDIH)=25.685 E(NCS )=0.000 E(NOE )=62.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=750.977 E(kin)=98.237 temperature=3.555 | | Etotal =708.434 grad(E)=0.495 E(BOND)=114.189 E(ANGL)=109.789 | | E(DIHE)=23.097 E(IMPR)=22.034 E(VDW )=373.003 E(ELEC)=932.980 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=9.224 | | 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 1166444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6252.474 E(kin)=13860.474 temperature=501.557 | | Etotal =-20112.948 grad(E)=35.961 E(BOND)=5111.031 E(ANGL)=3934.050 | | E(DIHE)=2473.368 E(IMPR)=334.929 E(VDW )=1197.942 E(ELEC)=-33249.692 | | E(HARM)=0.000 E(CDIH)=26.839 E(NCS )=0.000 E(NOE )=58.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6315.780 E(kin)=13807.696 temperature=499.648 | | Etotal =-20123.476 grad(E)=36.082 E(BOND)=5133.949 E(ANGL)=3951.341 | | E(DIHE)=2473.562 E(IMPR)=325.410 E(VDW )=1164.016 E(ELEC)=-33252.329 | | E(HARM)=0.000 E(CDIH)=19.256 E(NCS )=0.000 E(NOE )=61.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.496 E(kin)=50.016 temperature=1.810 | | Etotal =58.952 grad(E)=0.142 E(BOND)=40.480 E(ANGL)=43.052 | | E(DIHE)=8.106 E(IMPR)=9.907 E(VDW )=39.221 E(ELEC)=38.034 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=6.148 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-6603.564 E(kin)=13801.281 temperature=499.415 | | Etotal =-20404.845 grad(E)=36.244 E(BOND)=5218.598 E(ANGL)=3967.311 | | E(DIHE)=2492.361 E(IMPR)=313.748 E(VDW )=1295.530 E(ELEC)=-33780.362 | | E(HARM)=0.000 E(CDIH)=25.507 E(NCS )=0.000 E(NOE )=62.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=742.088 E(kin)=97.227 temperature=3.518 | | Etotal =700.212 grad(E)=0.489 E(BOND)=113.698 E(ANGL)=108.524 | | E(DIHE)=23.034 E(IMPR)=21.878 E(VDW )=368.515 E(ELEC)=924.272 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=9.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1167939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6282.507 E(kin)=13912.749 temperature=503.449 | | Etotal =-20195.256 grad(E)=35.999 E(BOND)=5094.347 E(ANGL)=3873.890 | | E(DIHE)=2470.854 E(IMPR)=325.327 E(VDW )=1195.645 E(ELEC)=-33237.444 | | E(HARM)=0.000 E(CDIH)=25.089 E(NCS )=0.000 E(NOE )=57.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6219.708 E(kin)=13822.451 temperature=500.181 | | Etotal =-20042.158 grad(E)=36.149 E(BOND)=5133.048 E(ANGL)=3961.632 | | E(DIHE)=2461.642 E(IMPR)=326.469 E(VDW )=1160.498 E(ELEC)=-33174.680 | | E(HARM)=0.000 E(CDIH)=24.381 E(NCS )=0.000 E(NOE )=64.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.331 E(kin)=69.117 temperature=2.501 | | Etotal =89.833 grad(E)=0.130 E(BOND)=54.382 E(ANGL)=51.862 | | E(DIHE)=9.087 E(IMPR)=4.865 E(VDW )=49.927 E(ELEC)=48.152 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6593.190 E(kin)=13801.853 temperature=499.436 | | Etotal =-20395.043 grad(E)=36.241 E(BOND)=5216.286 E(ANGL)=3967.158 | | E(DIHE)=2491.531 E(IMPR)=314.092 E(VDW )=1291.880 E(ELEC)=-33763.992 | | E(HARM)=0.000 E(CDIH)=25.476 E(NCS )=0.000 E(NOE )=62.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=734.705 E(kin)=96.636 temperature=3.497 | | Etotal =693.341 grad(E)=0.483 E(BOND)=113.359 E(ANGL)=107.390 | | E(DIHE)=23.308 E(IMPR)=21.693 E(VDW )=364.252 E(ELEC)=917.006 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=9.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6177.876 E(kin)=13894.960 temperature=502.805 | | Etotal =-20072.836 grad(E)=36.026 E(BOND)=5235.221 E(ANGL)=3825.088 | | E(DIHE)=2456.451 E(IMPR)=315.730 E(VDW )=1363.945 E(ELEC)=-33347.362 | | E(HARM)=0.000 E(CDIH)=23.053 E(NCS )=0.000 E(NOE )=55.037 | | 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)=-6186.296 E(kin)=13805.166 temperature=499.556 | | Etotal =-19991.462 grad(E)=36.128 E(BOND)=5124.468 E(ANGL)=3952.133 | | E(DIHE)=2463.831 E(IMPR)=320.728 E(VDW )=1215.522 E(ELEC)=-33149.922 | | E(HARM)=0.000 E(CDIH)=22.977 E(NCS )=0.000 E(NOE )=58.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.081 E(kin)=76.831 temperature=2.780 | | Etotal =79.880 grad(E)=0.176 E(BOND)=71.276 E(ANGL)=68.815 | | E(DIHE)=11.118 E(IMPR)=5.343 E(VDW )=79.448 E(ELEC)=113.496 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=3.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-6582.482 E(kin)=13801.940 temperature=499.439 | | Etotal =-20384.422 grad(E)=36.238 E(BOND)=5213.869 E(ANGL)=3966.762 | | E(DIHE)=2490.802 E(IMPR)=314.266 E(VDW )=1289.871 E(ELEC)=-33747.833 | | E(HARM)=0.000 E(CDIH)=25.411 E(NCS )=0.000 E(NOE )=62.429 | | 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 1900 steps ----------------------- | E(kin)+E(total)=727.948 E(kin)=96.168 temperature=3.480 | | Etotal =687.323 grad(E)=0.478 E(BOND)=113.410 E(ANGL)=106.582 | | E(DIHE)=23.492 E(IMPR)=21.450 E(VDW )=359.866 E(ELEC)=910.369 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=9.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6338.988 E(kin)=13733.082 temperature=496.948 | | Etotal =-20072.071 grad(E)=35.982 E(BOND)=5109.280 E(ANGL)=3940.396 | | E(DIHE)=2447.754 E(IMPR)=324.364 E(VDW )=1194.354 E(ELEC)=-33188.755 | | E(HARM)=0.000 E(CDIH)=30.182 E(NCS )=0.000 E(NOE )=70.354 | | 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)=-6303.779 E(kin)=13831.951 temperature=500.525 | | Etotal =-20135.730 grad(E)=36.068 E(BOND)=5122.823 E(ANGL)=3933.067 | | E(DIHE)=2450.674 E(IMPR)=318.340 E(VDW )=1216.466 E(ELEC)=-33259.813 | | E(HARM)=0.000 E(CDIH)=24.037 E(NCS )=0.000 E(NOE )=58.675 | | 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)=53.780 E(kin)=67.473 temperature=2.442 | | Etotal =72.210 grad(E)=0.135 E(BOND)=74.708 E(ANGL)=47.162 | | E(DIHE)=6.512 E(IMPR)=8.765 E(VDW )=82.746 E(ELEC)=80.431 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6575.336 E(kin)=13802.710 temperature=499.467 | | Etotal =-20378.045 grad(E)=36.234 E(BOND)=5211.535 E(ANGL)=3965.898 | | E(DIHE)=2489.773 E(IMPR)=314.371 E(VDW )=1287.988 E(ELEC)=-33735.319 | | E(HARM)=0.000 E(CDIH)=25.375 E(NCS )=0.000 E(NOE )=62.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=719.955 E(kin)=95.658 temperature=3.461 | | Etotal =679.690 grad(E)=0.473 E(BOND)=113.500 E(ANGL)=105.611 | | E(DIHE)=24.063 E(IMPR)=21.229 E(VDW )=355.659 E(ELEC)=902.018 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=8.968 | | 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 1171777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6224.185 E(kin)=13809.488 temperature=499.712 | | Etotal =-20033.672 grad(E)=36.280 E(BOND)=5124.308 E(ANGL)=3994.265 | | E(DIHE)=2482.584 E(IMPR)=303.964 E(VDW )=1123.349 E(ELEC)=-33136.876 | | E(HARM)=0.000 E(CDIH)=24.405 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6236.936 E(kin)=13809.598 temperature=499.716 | | Etotal =-20046.533 grad(E)=36.055 E(BOND)=5124.772 E(ANGL)=3949.450 | | E(DIHE)=2461.952 E(IMPR)=320.341 E(VDW )=1176.644 E(ELEC)=-33165.416 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=63.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.022 E(kin)=76.918 temperature=2.783 | | Etotal =75.257 grad(E)=0.194 E(BOND)=74.047 E(ANGL)=45.120 | | E(DIHE)=13.586 E(IMPR)=12.571 E(VDW )=32.933 E(ELEC)=46.748 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=5.592 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-6566.876 E(kin)=13802.882 temperature=499.473 | | Etotal =-20369.758 grad(E)=36.230 E(BOND)=5209.366 E(ANGL)=3965.487 | | E(DIHE)=2489.078 E(IMPR)=314.520 E(VDW )=1285.205 E(ELEC)=-33721.072 | | E(HARM)=0.000 E(CDIH)=25.296 E(NCS )=0.000 E(NOE )=62.363 | | 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 2000 steps ----------------------- | E(kin)+E(total)=712.880 E(kin)=95.240 temperature=3.446 | | Etotal =673.238 grad(E)=0.469 E(BOND)=113.493 E(ANGL)=104.558 | | E(DIHE)=24.250 E(IMPR)=21.077 E(VDW )=351.653 E(ELEC)=895.135 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=8.901 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.03168 0.06301 0.01006 ang. mom. [amu A/ps] :-243591.14741 238819.98426 154398.63673 kin. ener. [Kcal/mol] : 2.81182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1171270 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)=-2226.512 E(kin)=13910.069 temperature=503.352 | | Etotal =-16136.582 grad(E)=45.020 E(BOND)=7150.638 E(ANGL)=4088.385 | | E(DIHE)=4137.639 E(IMPR)=425.550 E(VDW )=1123.349 E(ELEC)=-33136.876 | | E(HARM)=0.000 E(CDIH)=24.405 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4406.215 E(kin)=13843.103 temperature=500.929 | | Etotal =-18249.318 grad(E)=39.633 E(BOND)=5370.428 E(ANGL)=3764.074 | | E(DIHE)=3926.806 E(IMPR)=402.175 E(VDW )=1151.946 E(ELEC)=-32962.716 | | E(HARM)=0.000 E(CDIH)=32.649 E(NCS )=0.000 E(NOE )=65.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.738 E(kin)=14069.370 temperature=509.117 | | Etotal =-17988.109 grad(E)=39.678 E(BOND)=5427.761 E(ANGL)=3870.936 | | E(DIHE)=3980.886 E(IMPR)=406.590 E(VDW )=1165.979 E(ELEC)=-32930.859 | | E(HARM)=0.000 E(CDIH)=27.275 E(NCS )=0.000 E(NOE )=63.325 | | 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 50 steps ----------------------- | E(kin)+E(total)=485.719 E(kin)=412.871 temperature=14.940 | | Etotal =343.234 grad(E)=1.208 E(BOND)=245.141 E(ANGL)=131.454 | | E(DIHE)=59.712 E(IMPR)=9.008 E(VDW )=27.554 E(ELEC)=82.495 | | E(HARM)=0.000 E(CDIH)=7.379 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 | ------------------------------------------------------------------------------- NBONDS: found 1168705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4352.049 E(kin)=13811.968 temperature=499.802 | | Etotal =-18164.017 grad(E)=39.255 E(BOND)=5353.876 E(ANGL)=3744.288 | | E(DIHE)=3919.558 E(IMPR)=400.276 E(VDW )=1175.849 E(ELEC)=-32841.627 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=64.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4483.337 E(kin)=13808.946 temperature=499.693 | | Etotal =-18292.283 grad(E)=39.205 E(BOND)=5316.137 E(ANGL)=3785.879 | | E(DIHE)=3909.705 E(IMPR)=390.252 E(VDW )=1128.617 E(ELEC)=-32920.667 | | E(HARM)=0.000 E(CDIH)=26.019 E(NCS )=0.000 E(NOE )=71.773 | | 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)=81.072 E(kin)=152.857 temperature=5.531 | | Etotal =174.244 grad(E)=0.503 E(BOND)=106.925 E(ANGL)=77.682 | | E(DIHE)=13.179 E(IMPR)=14.073 E(VDW )=52.729 E(ELEC)=86.754 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=11.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4201.038 E(kin)=13939.158 temperature=504.405 | | Etotal =-18140.196 grad(E)=39.441 E(BOND)=5371.949 E(ANGL)=3828.408 | | E(DIHE)=3945.295 E(IMPR)=398.421 E(VDW )=1147.298 E(ELEC)=-32925.763 | | E(HARM)=0.000 E(CDIH)=26.647 E(NCS )=0.000 E(NOE )=67.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=448.264 E(kin)=337.445 temperature=12.211 | | Etotal =311.794 grad(E)=0.955 E(BOND)=197.176 E(ANGL)=116.043 | | E(DIHE)=56.002 E(IMPR)=14.364 E(VDW )=46.030 E(ELEC)=84.805 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=10.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1166392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4281.169 E(kin)=13843.612 temperature=500.947 | | Etotal =-18124.782 grad(E)=39.094 E(BOND)=5316.812 E(ANGL)=3760.411 | | E(DIHE)=3930.653 E(IMPR)=395.011 E(VDW )=1121.962 E(ELEC)=-32742.324 | | E(HARM)=0.000 E(CDIH)=29.554 E(NCS )=0.000 E(NOE )=63.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4334.805 E(kin)=13810.438 temperature=499.747 | | Etotal =-18145.243 grad(E)=39.184 E(BOND)=5301.940 E(ANGL)=3778.288 | | E(DIHE)=3932.094 E(IMPR)=392.148 E(VDW )=1118.247 E(ELEC)=-32749.774 | | E(HARM)=0.000 E(CDIH)=24.814 E(NCS )=0.000 E(NOE )=57.000 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.077 E(kin)=119.370 temperature=4.320 | | Etotal =121.885 grad(E)=0.429 E(BOND)=82.562 E(ANGL)=68.307 | | E(DIHE)=8.485 E(IMPR)=7.556 E(VDW )=18.710 E(ELEC)=42.453 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=5.998 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4245.627 E(kin)=13896.251 temperature=502.852 | | Etotal =-18141.878 grad(E)=39.356 E(BOND)=5348.613 E(ANGL)=3811.701 | | E(DIHE)=3940.895 E(IMPR)=396.330 E(VDW )=1137.614 E(ELEC)=-32867.100 | | E(HARM)=0.000 E(CDIH)=26.036 E(NCS )=0.000 E(NOE )=64.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=371.727 E(kin)=290.421 temperature=10.509 | | Etotal =264.137 grad(E)=0.827 E(BOND)=171.115 E(ANGL)=105.313 | | E(DIHE)=46.406 E(IMPR)=12.858 E(VDW )=41.433 E(ELEC)=110.806 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=10.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1164365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4305.719 E(kin)=13857.903 temperature=501.464 | | Etotal =-18163.622 grad(E)=38.967 E(BOND)=5372.459 E(ANGL)=3775.866 | | E(DIHE)=3906.703 E(IMPR)=368.097 E(VDW )=913.084 E(ELEC)=-32601.968 | | E(HARM)=0.000 E(CDIH)=35.633 E(NCS )=0.000 E(NOE )=66.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4294.353 E(kin)=13821.051 temperature=500.131 | | Etotal =-18115.404 grad(E)=39.128 E(BOND)=5278.686 E(ANGL)=3786.212 | | E(DIHE)=3938.891 E(IMPR)=384.933 E(VDW )=1034.464 E(ELEC)=-32633.258 | | E(HARM)=0.000 E(CDIH)=26.967 E(NCS )=0.000 E(NOE )=67.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.850 E(kin)=88.437 temperature=3.200 | | Etotal =88.068 grad(E)=0.186 E(BOND)=76.371 E(ANGL)=64.145 | | E(DIHE)=14.765 E(IMPR)=7.863 E(VDW )=79.142 E(ELEC)=102.891 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4257.808 E(kin)=13877.451 temperature=502.172 | | Etotal =-18135.260 grad(E)=39.299 E(BOND)=5331.131 E(ANGL)=3805.329 | | E(DIHE)=3940.394 E(IMPR)=393.481 E(VDW )=1111.827 E(ELEC)=-32808.639 | | E(HARM)=0.000 E(CDIH)=26.269 E(NCS )=0.000 E(NOE )=64.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=323.086 E(kin)=257.437 temperature=9.316 | | Etotal =233.231 grad(E)=0.729 E(BOND)=155.997 E(ANGL)=97.306 | | E(DIHE)=40.871 E(IMPR)=12.799 E(VDW )=69.631 E(ELEC)=148.688 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=9.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.01823 0.03203 -0.00554 ang. mom. [amu A/ps] :-101300.30584 311670.34587-604712.51948 kin. ener. [Kcal/mol] : 0.76940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-4943.949 E(kin)=13080.832 temperature=473.345 | | Etotal =-18024.781 grad(E)=38.343 E(BOND)=5266.776 E(ANGL)=3873.152 | | E(DIHE)=3906.703 E(IMPR)=515.336 E(VDW )=913.084 E(ELEC)=-32601.968 | | E(HARM)=0.000 E(CDIH)=35.633 E(NCS )=0.000 E(NOE )=66.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5827.190 E(kin)=13101.520 temperature=474.094 | | Etotal =-18928.710 grad(E)=36.188 E(BOND)=4659.503 E(ANGL)=3517.712 | | E(DIHE)=3918.194 E(IMPR)=454.004 E(VDW )=1149.454 E(ELEC)=-32722.943 | | E(HARM)=0.000 E(CDIH)=29.544 E(NCS )=0.000 E(NOE )=65.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5636.032 E(kin)=13227.872 temperature=478.666 | | Etotal =-18863.905 grad(E)=36.378 E(BOND)=4706.213 E(ANGL)=3518.589 | | E(DIHE)=3927.501 E(IMPR)=463.299 E(VDW )=990.783 E(ELEC)=-32556.729 | | E(HARM)=0.000 E(CDIH)=24.351 E(NCS )=0.000 E(NOE )=62.088 | | 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 50 steps ----------------------- | E(kin)+E(total)=216.389 E(kin)=164.914 temperature=5.968 | | Etotal =132.953 grad(E)=0.371 E(BOND)=98.410 E(ANGL)=71.901 | | E(DIHE)=12.889 E(IMPR)=17.720 E(VDW )=62.925 E(ELEC)=92.268 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5823.249 E(kin)=13044.274 temperature=472.022 | | Etotal =-18867.523 grad(E)=36.511 E(BOND)=4727.109 E(ANGL)=3531.949 | | E(DIHE)=3922.980 E(IMPR)=488.358 E(VDW )=1248.768 E(ELEC)=-32910.059 | | E(HARM)=0.000 E(CDIH)=31.558 E(NCS )=0.000 E(NOE )=91.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5834.298 E(kin)=13126.802 temperature=475.009 | | Etotal =-18961.100 grad(E)=36.234 E(BOND)=4680.343 E(ANGL)=3495.204 | | E(DIHE)=3927.590 E(IMPR)=472.420 E(VDW )=1149.260 E(ELEC)=-32779.885 | | E(HARM)=0.000 E(CDIH)=25.051 E(NCS )=0.000 E(NOE )=68.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.997 E(kin)=76.619 temperature=2.773 | | Etotal =84.819 grad(E)=0.243 E(BOND)=68.154 E(ANGL)=34.993 | | E(DIHE)=10.805 E(IMPR)=12.129 E(VDW )=60.575 E(ELEC)=93.054 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=7.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5735.165 E(kin)=13177.337 temperature=476.837 | | Etotal =-18912.503 grad(E)=36.306 E(BOND)=4693.278 E(ANGL)=3506.897 | | E(DIHE)=3927.545 E(IMPR)=467.859 E(VDW )=1070.022 E(ELEC)=-32668.307 | | E(HARM)=0.000 E(CDIH)=24.701 E(NCS )=0.000 E(NOE )=65.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.835 E(kin)=138.157 temperature=4.999 | | Etotal =121.643 grad(E)=0.322 E(BOND)=85.628 E(ANGL)=57.740 | | E(DIHE)=11.892 E(IMPR)=15.854 E(VDW )=100.465 E(ELEC)=145.037 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5847.626 E(kin)=13168.638 temperature=476.523 | | Etotal =-19016.264 grad(E)=35.989 E(BOND)=4589.183 E(ANGL)=3520.001 | | E(DIHE)=3931.793 E(IMPR)=429.426 E(VDW )=1193.506 E(ELEC)=-32769.248 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=71.202 | | 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)=-5904.159 E(kin)=13132.084 temperature=475.200 | | Etotal =-19036.242 grad(E)=36.088 E(BOND)=4648.751 E(ANGL)=3517.693 | | E(DIHE)=3911.450 E(IMPR)=452.277 E(VDW )=1176.557 E(ELEC)=-32853.836 | | E(HARM)=0.000 E(CDIH)=28.563 E(NCS )=0.000 E(NOE )=82.303 | | 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)=50.615 E(kin)=83.643 temperature=3.027 | | Etotal =88.189 grad(E)=0.211 E(BOND)=67.922 E(ANGL)=44.348 | | E(DIHE)=9.721 E(IMPR)=17.509 E(VDW )=46.949 E(ELEC)=59.895 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5791.497 E(kin)=13162.253 temperature=476.291 | | Etotal =-18953.749 grad(E)=36.233 E(BOND)=4678.435 E(ANGL)=3510.495 | | E(DIHE)=3922.180 E(IMPR)=462.665 E(VDW )=1105.533 E(ELEC)=-32730.150 | | E(HARM)=0.000 E(CDIH)=25.988 E(NCS )=0.000 E(NOE )=71.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.137 E(kin)=124.548 temperature=4.507 | | Etotal =125.935 grad(E)=0.307 E(BOND)=82.864 E(ANGL)=53.889 | | E(DIHE)=13.541 E(IMPR)=17.992 E(VDW )=99.928 E(ELEC)=151.225 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=10.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5775.240 E(kin)=13084.384 temperature=473.474 | | Etotal =-18859.624 grad(E)=36.374 E(BOND)=4678.839 E(ANGL)=3607.993 | | E(DIHE)=3942.882 E(IMPR)=462.689 E(VDW )=1033.912 E(ELEC)=-32670.246 | | E(HARM)=0.000 E(CDIH)=27.714 E(NCS )=0.000 E(NOE )=56.592 | | 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)=-5793.880 E(kin)=13117.418 temperature=474.669 | | Etotal =-18911.298 grad(E)=36.183 E(BOND)=4650.201 E(ANGL)=3545.364 | | E(DIHE)=3944.777 E(IMPR)=458.640 E(VDW )=1058.974 E(ELEC)=-32659.562 | | E(HARM)=0.000 E(CDIH)=25.797 E(NCS )=0.000 E(NOE )=64.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.606 E(kin)=57.889 temperature=2.095 | | Etotal =62.321 grad(E)=0.153 E(BOND)=58.196 E(ANGL)=46.232 | | E(DIHE)=5.692 E(IMPR)=12.506 E(VDW )=36.807 E(ELEC)=39.044 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=7.604 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5792.092 E(kin)=13151.044 temperature=475.886 | | Etotal =-18943.136 grad(E)=36.221 E(BOND)=4671.377 E(ANGL)=3519.213 | | E(DIHE)=3927.830 E(IMPR)=461.659 E(VDW )=1093.894 E(ELEC)=-32712.503 | | E(HARM)=0.000 E(CDIH)=25.940 E(NCS )=0.000 E(NOE )=69.455 | | 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)=151.119 E(kin)=113.352 temperature=4.102 | | Etotal =114.907 grad(E)=0.278 E(BOND)=78.397 E(ANGL)=54.225 | | E(DIHE)=15.536 E(IMPR)=16.880 E(VDW )=90.744 E(ELEC)=135.893 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=10.578 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.00186 -0.04801 -0.03847 ang. mom. [amu A/ps] : 139226.66639-595868.17298 68853.81840 kin. ener. [Kcal/mol] : 2.09842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-6121.870 E(kin)=12542.082 temperature=453.850 | | Etotal =-18663.953 grad(E)=35.930 E(BOND)=4597.303 E(ANGL)=3700.124 | | E(DIHE)=3942.882 E(IMPR)=647.765 E(VDW )=1033.912 E(ELEC)=-32670.246 | | E(HARM)=0.000 E(CDIH)=27.714 E(NCS )=0.000 E(NOE )=56.592 | | 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 1164275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6894.156 E(kin)=12448.188 temperature=450.452 | | Etotal =-19342.344 grad(E)=34.514 E(BOND)=4301.148 E(ANGL)=3347.391 | | E(DIHE)=3922.417 E(IMPR)=521.623 E(VDW )=1149.498 E(ELEC)=-32674.553 | | E(HARM)=0.000 E(CDIH)=24.456 E(NCS )=0.000 E(NOE )=65.676 | | 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)=-6773.685 E(kin)=12525.983 temperature=453.267 | | Etotal =-19299.667 grad(E)=34.475 E(BOND)=4310.075 E(ANGL)=3393.546 | | E(DIHE)=3937.581 E(IMPR)=539.685 E(VDW )=1136.196 E(ELEC)=-32705.687 | | E(HARM)=0.000 E(CDIH)=26.001 E(NCS )=0.000 E(NOE )=62.937 | | 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)=197.810 E(kin)=146.099 temperature=5.287 | | Etotal =105.868 grad(E)=0.329 E(BOND)=87.512 E(ANGL)=60.724 | | E(DIHE)=11.474 E(IMPR)=29.639 E(VDW )=51.356 E(ELEC)=39.240 | | E(HARM)=0.000 E(CDIH)=4.686 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 | ------------------------------------------------------------------------------- NBONDS: found 1163535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7122.780 E(kin)=12384.236 temperature=448.138 | | Etotal =-19507.016 grad(E)=34.571 E(BOND)=4402.932 E(ANGL)=3294.273 | | E(DIHE)=3888.959 E(IMPR)=498.519 E(VDW )=1149.193 E(ELEC)=-32853.515 | | E(HARM)=0.000 E(CDIH)=37.051 E(NCS )=0.000 E(NOE )=75.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7006.836 E(kin)=12463.435 temperature=451.004 | | Etotal =-19470.270 grad(E)=34.269 E(BOND)=4270.039 E(ANGL)=3302.262 | | E(DIHE)=3908.016 E(IMPR)=488.894 E(VDW )=1098.694 E(ELEC)=-32644.363 | | E(HARM)=0.000 E(CDIH)=27.800 E(NCS )=0.000 E(NOE )=78.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.769 E(kin)=57.085 temperature=2.066 | | Etotal =87.480 grad(E)=0.206 E(BOND)=63.152 E(ANGL)=37.536 | | E(DIHE)=9.212 E(IMPR)=12.913 E(VDW )=58.048 E(ELEC)=67.957 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=8.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6890.260 E(kin)=12494.709 temperature=452.136 | | Etotal =-19384.969 grad(E)=34.372 E(BOND)=4290.057 E(ANGL)=3347.904 | | E(DIHE)=3922.799 E(IMPR)=514.289 E(VDW )=1117.445 E(ELEC)=-32675.025 | | E(HARM)=0.000 E(CDIH)=26.900 E(NCS )=0.000 E(NOE )=70.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.583 E(kin)=115.239 temperature=4.170 | | Etotal =129.255 grad(E)=0.293 E(BOND)=78.893 E(ANGL)=68.054 | | E(DIHE)=18.077 E(IMPR)=34.169 E(VDW )=57.923 E(ELEC)=63.396 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=10.857 | | 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 1163024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7264.875 E(kin)=12413.109 temperature=449.183 | | Etotal =-19677.984 grad(E)=34.022 E(BOND)=4269.994 E(ANGL)=3274.241 | | E(DIHE)=3929.678 E(IMPR)=471.898 E(VDW )=1022.118 E(ELEC)=-32732.268 | | E(HARM)=0.000 E(CDIH)=29.189 E(NCS )=0.000 E(NOE )=57.167 | | 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)=-7202.656 E(kin)=12450.966 temperature=450.553 | | Etotal =-19653.622 grad(E)=34.126 E(BOND)=4254.408 E(ANGL)=3277.180 | | E(DIHE)=3916.930 E(IMPR)=476.118 E(VDW )=1117.806 E(ELEC)=-32793.190 | | E(HARM)=0.000 E(CDIH)=23.770 E(NCS )=0.000 E(NOE )=73.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.926 E(kin)=54.880 temperature=1.986 | | Etotal =69.131 grad(E)=0.191 E(BOND)=59.722 E(ANGL)=50.088 | | E(DIHE)=16.063 E(IMPR)=19.510 E(VDW )=55.432 E(ELEC)=64.328 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6994.392 E(kin)=12480.128 temperature=451.608 | | Etotal =-19474.520 grad(E)=34.290 E(BOND)=4278.174 E(ANGL)=3324.329 | | E(DIHE)=3920.843 E(IMPR)=501.566 E(VDW )=1117.565 E(ELEC)=-32714.413 | | E(HARM)=0.000 E(CDIH)=25.857 E(NCS )=0.000 E(NOE )=71.560 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.344 E(kin)=101.402 temperature=3.669 | | Etotal =169.616 grad(E)=0.288 E(BOND)=74.971 E(ANGL)=70.960 | | E(DIHE)=17.650 E(IMPR)=35.057 E(VDW )=57.105 E(ELEC)=84.627 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=9.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7021.333 E(kin)=12471.238 temperature=451.286 | | Etotal =-19492.571 grad(E)=34.219 E(BOND)=4329.374 E(ANGL)=3287.259 | | E(DIHE)=3942.278 E(IMPR)=464.364 E(VDW )=1093.683 E(ELEC)=-32689.596 | | E(HARM)=0.000 E(CDIH)=22.226 E(NCS )=0.000 E(NOE )=57.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7065.346 E(kin)=12408.555 temperature=449.018 | | Etotal =-19473.901 grad(E)=34.199 E(BOND)=4263.264 E(ANGL)=3307.171 | | E(DIHE)=3926.386 E(IMPR)=476.577 E(VDW )=1085.383 E(ELEC)=-32625.253 | | E(HARM)=0.000 E(CDIH)=23.612 E(NCS )=0.000 E(NOE )=68.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.238 E(kin)=53.720 temperature=1.944 | | Etotal =80.921 grad(E)=0.164 E(BOND)=51.119 E(ANGL)=46.457 | | E(DIHE)=16.592 E(IMPR)=10.954 E(VDW )=40.423 E(ELEC)=47.749 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7012.130 E(kin)=12462.235 temperature=450.960 | | Etotal =-19474.365 grad(E)=34.267 E(BOND)=4274.447 E(ANGL)=3320.040 | | E(DIHE)=3922.229 E(IMPR)=495.318 E(VDW )=1109.520 E(ELEC)=-32692.123 | | E(HARM)=0.000 E(CDIH)=25.296 E(NCS )=0.000 E(NOE )=70.910 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.842 E(kin)=96.921 temperature=3.507 | | Etotal =152.362 grad(E)=0.265 E(BOND)=70.075 E(ANGL)=66.116 | | E(DIHE)=17.556 E(IMPR)=32.693 E(VDW )=55.212 E(ELEC)=86.208 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=9.506 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.02627 -0.01154 -0.00324 ang. mom. [amu A/ps] : -62912.73797 166494.49495 415046.48049 kin. ener. [Kcal/mol] : 0.46172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-7515.567 E(kin)=11772.132 temperature=425.988 | | Etotal =-19287.699 grad(E)=33.905 E(BOND)=4260.874 E(ANGL)=3374.884 | | E(DIHE)=3942.278 E(IMPR)=650.110 E(VDW )=1093.683 E(ELEC)=-32689.596 | | E(HARM)=0.000 E(CDIH)=22.226 E(NCS )=0.000 E(NOE )=57.841 | | 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 1160505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8391.617 E(kin)=11848.048 temperature=428.735 | | Etotal =-20239.665 grad(E)=32.875 E(BOND)=4061.145 E(ANGL)=3080.563 | | E(DIHE)=3924.199 E(IMPR)=507.630 E(VDW )=1110.127 E(ELEC)=-33002.517 | | E(HARM)=0.000 E(CDIH)=23.670 E(NCS )=0.000 E(NOE )=55.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8080.253 E(kin)=11853.567 temperature=428.935 | | Etotal =-19933.820 grad(E)=32.929 E(BOND)=4053.144 E(ANGL)=3145.541 | | E(DIHE)=3921.782 E(IMPR)=532.946 E(VDW )=1042.894 E(ELEC)=-32715.672 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=63.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=244.169 E(kin)=80.678 temperature=2.919 | | Etotal =199.817 grad(E)=0.281 E(BOND)=74.073 E(ANGL)=64.798 | | E(DIHE)=13.775 E(IMPR)=33.576 E(VDW )=43.753 E(ELEC)=104.955 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=5.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8473.352 E(kin)=11733.018 temperature=424.573 | | Etotal =-20206.370 grad(E)=32.781 E(BOND)=4092.139 E(ANGL)=3074.568 | | E(DIHE)=3919.677 E(IMPR)=518.662 E(VDW )=1183.739 E(ELEC)=-33075.071 | | E(HARM)=0.000 E(CDIH)=16.894 E(NCS )=0.000 E(NOE )=63.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8460.970 E(kin)=11751.269 temperature=425.233 | | Etotal =-20212.239 grad(E)=32.673 E(BOND)=4020.192 E(ANGL)=3099.245 | | E(DIHE)=3914.450 E(IMPR)=517.319 E(VDW )=1225.352 E(ELEC)=-33076.762 | | E(HARM)=0.000 E(CDIH)=24.814 E(NCS )=0.000 E(NOE )=63.152 | | 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)=26.225 E(kin)=52.839 temperature=1.912 | | Etotal =54.246 grad(E)=0.157 E(BOND)=59.472 E(ANGL)=39.945 | | E(DIHE)=13.153 E(IMPR)=13.547 E(VDW )=47.761 E(ELEC)=45.952 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=10.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8270.611 E(kin)=11802.418 temperature=427.084 | | Etotal =-20073.029 grad(E)=32.801 E(BOND)=4036.668 E(ANGL)=3122.393 | | E(DIHE)=3918.116 E(IMPR)=525.132 E(VDW )=1134.123 E(ELEC)=-32896.217 | | E(HARM)=0.000 E(CDIH)=23.623 E(NCS )=0.000 E(NOE )=63.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.661 E(kin)=85.245 temperature=3.085 | | Etotal =202.025 grad(E)=0.261 E(BOND)=69.161 E(ANGL)=58.592 | | E(DIHE)=13.958 E(IMPR)=26.767 E(VDW )=102.081 E(ELEC)=197.889 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=8.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8467.825 E(kin)=11761.696 temperature=425.611 | | Etotal =-20229.520 grad(E)=32.733 E(BOND)=4077.349 E(ANGL)=3065.733 | | E(DIHE)=3885.432 E(IMPR)=531.978 E(VDW )=1259.087 E(ELEC)=-33125.525 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=60.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8468.238 E(kin)=11745.015 temperature=425.007 | | Etotal =-20213.253 grad(E)=32.649 E(BOND)=4008.755 E(ANGL)=3103.947 | | E(DIHE)=3890.180 E(IMPR)=533.112 E(VDW )=1181.619 E(ELEC)=-33027.960 | | E(HARM)=0.000 E(CDIH)=26.237 E(NCS )=0.000 E(NOE )=70.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.576 E(kin)=45.391 temperature=1.643 | | Etotal =48.704 grad(E)=0.139 E(BOND)=57.454 E(ANGL)=37.785 | | E(DIHE)=10.687 E(IMPR)=14.133 E(VDW )=38.582 E(ELEC)=42.361 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8336.487 E(kin)=11783.284 temperature=426.392 | | Etotal =-20119.771 grad(E)=32.750 E(BOND)=4027.364 E(ANGL)=3116.244 | | E(DIHE)=3908.804 E(IMPR)=527.792 E(VDW )=1149.955 E(ELEC)=-32940.132 | | E(HARM)=0.000 E(CDIH)=24.494 E(NCS )=0.000 E(NOE )=65.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.487 E(kin)=79.142 temperature=2.864 | | Etotal =179.915 grad(E)=0.239 E(BOND)=66.800 E(ANGL)=53.293 | | E(DIHE)=18.477 E(IMPR)=23.630 E(VDW )=89.132 E(ELEC)=174.819 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8578.446 E(kin)=11684.136 temperature=422.804 | | Etotal =-20262.582 grad(E)=32.748 E(BOND)=4063.552 E(ANGL)=3081.382 | | E(DIHE)=3915.842 E(IMPR)=509.032 E(VDW )=1319.816 E(ELEC)=-33226.324 | | E(HARM)=0.000 E(CDIH)=14.542 E(NCS )=0.000 E(NOE )=59.577 | | 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)=-8543.858 E(kin)=11756.604 temperature=425.426 | | Etotal =-20300.461 grad(E)=32.577 E(BOND)=4000.176 E(ANGL)=3081.953 | | E(DIHE)=3899.968 E(IMPR)=507.556 E(VDW )=1272.142 E(ELEC)=-33145.642 | | E(HARM)=0.000 E(CDIH)=24.128 E(NCS )=0.000 E(NOE )=59.257 | | 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)=51.564 E(kin)=43.195 temperature=1.563 | | Etotal =62.193 grad(E)=0.157 E(BOND)=54.189 E(ANGL)=36.464 | | E(DIHE)=14.798 E(IMPR)=9.668 E(VDW )=18.990 E(ELEC)=53.837 | | E(HARM)=0.000 E(CDIH)=5.743 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8388.330 E(kin)=11776.614 temperature=426.150 | | Etotal =-20164.943 grad(E)=32.707 E(BOND)=4020.567 E(ANGL)=3107.672 | | E(DIHE)=3906.595 E(IMPR)=522.733 E(VDW )=1180.502 E(ELEC)=-32991.509 | | E(HARM)=0.000 E(CDIH)=24.402 E(NCS )=0.000 E(NOE )=64.095 | | 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 200 steps ----------------------- | E(kin)+E(total)=220.388 E(kin)=72.784 temperature=2.634 | | Etotal =177.104 grad(E)=0.234 E(BOND)=64.957 E(ANGL)=51.798 | | E(DIHE)=18.039 E(IMPR)=22.780 E(VDW )=94.063 E(ELEC)=177.665 | | E(HARM)=0.000 E(CDIH)=5.622 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01826 0.02926 -0.04377 ang. mom. [amu A/ps] :-316776.55468 243182.80794-191202.52200 kin. ener. [Kcal/mol] : 1.72010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-8931.488 E(kin)=11107.147 temperature=401.925 | | Etotal =-20038.635 grad(E)=32.530 E(BOND)=4000.227 E(ANGL)=3165.040 | | E(DIHE)=3915.842 E(IMPR)=712.645 E(VDW )=1319.816 E(ELEC)=-33226.324 | | E(HARM)=0.000 E(CDIH)=14.542 E(NCS )=0.000 E(NOE )=59.577 | | 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 1163965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9714.587 E(kin)=11146.832 temperature=403.361 | | Etotal =-20861.419 grad(E)=31.410 E(BOND)=3821.454 E(ANGL)=2865.027 | | E(DIHE)=3894.765 E(IMPR)=556.061 E(VDW )=1224.636 E(ELEC)=-33321.042 | | E(HARM)=0.000 E(CDIH)=19.673 E(NCS )=0.000 E(NOE )=78.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9500.695 E(kin)=11148.934 temperature=403.437 | | Etotal =-20649.629 grad(E)=31.817 E(BOND)=3810.933 E(ANGL)=2971.891 | | E(DIHE)=3917.385 E(IMPR)=570.483 E(VDW )=1239.888 E(ELEC)=-33243.609 | | E(HARM)=0.000 E(CDIH)=22.140 E(NCS )=0.000 E(NOE )=61.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.752 E(kin)=99.627 temperature=3.605 | | Etotal =174.912 grad(E)=0.280 E(BOND)=60.325 E(ANGL)=59.215 | | E(DIHE)=8.539 E(IMPR)=40.638 E(VDW )=33.011 E(ELEC)=35.286 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10080.311 E(kin)=11097.421 temperature=401.573 | | Etotal =-21177.732 grad(E)=31.028 E(BOND)=3725.136 E(ANGL)=2877.455 | | E(DIHE)=3880.462 E(IMPR)=523.735 E(VDW )=1160.782 E(ELEC)=-33435.147 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=72.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.388 E(kin)=11096.423 temperature=401.537 | | Etotal =-21043.812 grad(E)=31.495 E(BOND)=3747.912 E(ANGL)=2899.175 | | E(DIHE)=3889.510 E(IMPR)=529.114 E(VDW )=1196.839 E(ELEC)=-33401.876 | | E(HARM)=0.000 E(CDIH)=23.346 E(NCS )=0.000 E(NOE )=72.169 | | 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)=122.037 E(kin)=67.345 temperature=2.437 | | Etotal =120.156 grad(E)=0.299 E(BOND)=52.741 E(ANGL)=55.394 | | E(DIHE)=7.649 E(IMPR)=25.400 E(VDW )=28.248 E(ELEC)=77.310 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=4.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9724.041 E(kin)=11122.679 temperature=402.487 | | Etotal =-20846.720 grad(E)=31.656 E(BOND)=3779.422 E(ANGL)=2935.533 | | E(DIHE)=3903.448 E(IMPR)=549.798 E(VDW )=1218.363 E(ELEC)=-33322.743 | | E(HARM)=0.000 E(CDIH)=22.743 E(NCS )=0.000 E(NOE )=66.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=292.970 E(kin)=88.993 temperature=3.220 | | Etotal =247.711 grad(E)=0.332 E(BOND)=64.833 E(ANGL)=67.892 | | E(DIHE)=16.124 E(IMPR)=39.701 E(VDW )=37.512 E(ELEC)=99.364 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10049.083 E(kin)=11132.600 temperature=402.846 | | Etotal =-21181.682 grad(E)=31.158 E(BOND)=3665.486 E(ANGL)=2831.171 | | E(DIHE)=3928.547 E(IMPR)=536.693 E(VDW )=1298.249 E(ELEC)=-33514.241 | | E(HARM)=0.000 E(CDIH)=23.826 E(NCS )=0.000 E(NOE )=48.587 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10055.519 E(kin)=11052.437 temperature=399.945 | | Etotal =-21107.957 grad(E)=31.362 E(BOND)=3723.807 E(ANGL)=2881.529 | | E(DIHE)=3911.216 E(IMPR)=519.403 E(VDW )=1227.236 E(ELEC)=-33457.998 | | E(HARM)=0.000 E(CDIH)=23.148 E(NCS )=0.000 E(NOE )=63.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.341 E(kin)=43.107 temperature=1.560 | | Etotal =49.485 grad(E)=0.222 E(BOND)=28.061 E(ANGL)=42.914 | | E(DIHE)=15.455 E(IMPR)=21.441 E(VDW )=36.936 E(ELEC)=32.299 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9834.534 E(kin)=11099.265 temperature=401.640 | | Etotal =-20933.799 grad(E)=31.558 E(BOND)=3760.884 E(ANGL)=2917.532 | | E(DIHE)=3906.037 E(IMPR)=539.667 E(VDW )=1221.321 E(ELEC)=-33367.828 | | E(HARM)=0.000 E(CDIH)=22.878 E(NCS )=0.000 E(NOE )=65.710 | | 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 150 steps ----------------------- | E(kin)+E(total)=286.042 E(kin)=83.640 temperature=3.027 | | Etotal =238.514 grad(E)=0.330 E(BOND)=61.254 E(ANGL)=65.840 | | E(DIHE)=16.320 E(IMPR)=37.541 E(VDW )=37.555 E(ELEC)=104.858 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10080.390 E(kin)=11066.484 temperature=400.454 | | Etotal =-21146.874 grad(E)=31.473 E(BOND)=3681.514 E(ANGL)=2921.793 | | E(DIHE)=3929.063 E(IMPR)=520.783 E(VDW )=1140.188 E(ELEC)=-33429.269 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=71.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10055.057 E(kin)=11058.502 temperature=400.165 | | Etotal =-21113.560 grad(E)=31.337 E(BOND)=3733.350 E(ANGL)=2860.209 | | E(DIHE)=3915.186 E(IMPR)=515.811 E(VDW )=1224.550 E(ELEC)=-33446.169 | | E(HARM)=0.000 E(CDIH)=24.560 E(NCS )=0.000 E(NOE )=58.943 | | 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)=20.121 E(kin)=54.900 temperature=1.987 | | Etotal =59.309 grad(E)=0.251 E(BOND)=49.114 E(ANGL)=44.386 | | E(DIHE)=9.731 E(IMPR)=10.736 E(VDW )=47.557 E(ELEC)=48.842 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=6.454 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9889.665 E(kin)=11089.074 temperature=401.271 | | Etotal =-20978.739 grad(E)=31.503 E(BOND)=3754.001 E(ANGL)=2903.201 | | E(DIHE)=3908.325 E(IMPR)=533.703 E(VDW )=1222.128 E(ELEC)=-33387.413 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=64.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.677 E(kin)=79.447 temperature=2.875 | | Etotal =222.722 grad(E)=0.326 E(BOND)=59.659 E(ANGL)=66.028 | | E(DIHE)=15.464 E(IMPR)=34.533 E(VDW )=40.313 E(ELEC)=99.967 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01108 0.02902 -0.02766 ang. mom. [amu A/ps] :-258939.34014 175001.94684 -98132.49202 kin. ener. [Kcal/mol] : 0.95829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-10546.193 E(kin)=10374.918 temperature=375.428 | | Etotal =-20921.112 grad(E)=31.314 E(BOND)=3622.348 E(ANGL)=2998.408 | | E(DIHE)=3929.063 E(IMPR)=729.096 E(VDW )=1140.188 E(ELEC)=-33429.269 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=71.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11206.505 E(kin)=10393.869 temperature=376.114 | | Etotal =-21600.374 grad(E)=30.681 E(BOND)=3605.965 E(ANGL)=2684.185 | | E(DIHE)=3923.261 E(IMPR)=540.447 E(VDW )=1158.858 E(ELEC)=-33570.408 | | E(HARM)=0.000 E(CDIH)=23.547 E(NCS )=0.000 E(NOE )=33.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10972.387 E(kin)=10444.165 temperature=377.934 | | Etotal =-21416.552 grad(E)=30.700 E(BOND)=3587.008 E(ANGL)=2799.490 | | E(DIHE)=3921.722 E(IMPR)=560.670 E(VDW )=1137.985 E(ELEC)=-33513.304 | | E(HARM)=0.000 E(CDIH)=26.191 E(NCS )=0.000 E(NOE )=63.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.632 E(kin)=64.418 temperature=2.331 | | Etotal =153.873 grad(E)=0.194 E(BOND)=55.666 E(ANGL)=75.534 | | E(DIHE)=6.875 E(IMPR)=41.101 E(VDW )=15.918 E(ELEC)=41.586 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=10.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11423.445 E(kin)=10351.948 temperature=374.597 | | Etotal =-21775.393 grad(E)=30.425 E(BOND)=3572.381 E(ANGL)=2789.277 | | E(DIHE)=3906.551 E(IMPR)=521.187 E(VDW )=1357.253 E(ELEC)=-34003.160 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=65.062 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11341.270 E(kin)=10388.594 temperature=375.923 | | Etotal =-21729.864 grad(E)=30.420 E(BOND)=3553.002 E(ANGL)=2754.933 | | E(DIHE)=3910.548 E(IMPR)=534.999 E(VDW )=1280.960 E(ELEC)=-33846.494 | | E(HARM)=0.000 E(CDIH)=25.910 E(NCS )=0.000 E(NOE )=56.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.435 E(kin)=43.047 temperature=1.558 | | Etotal =63.314 grad(E)=0.151 E(BOND)=45.271 E(ANGL)=33.182 | | E(DIHE)=19.265 E(IMPR)=13.981 E(VDW )=57.764 E(ELEC)=107.706 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=7.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11156.829 E(kin)=10416.379 temperature=376.929 | | Etotal =-21573.208 grad(E)=30.560 E(BOND)=3570.005 E(ANGL)=2777.211 | | E(DIHE)=3916.135 E(IMPR)=547.834 E(VDW )=1209.473 E(ELEC)=-33679.899 | | E(HARM)=0.000 E(CDIH)=26.050 E(NCS )=0.000 E(NOE )=59.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.283 E(kin)=61.428 temperature=2.223 | | Etotal =195.918 grad(E)=0.223 E(BOND)=53.509 E(ANGL)=62.446 | | E(DIHE)=15.506 E(IMPR)=33.274 E(VDW )=83.099 E(ELEC)=185.523 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11507.604 E(kin)=10475.447 temperature=379.066 | | Etotal =-21983.051 grad(E)=30.171 E(BOND)=3555.507 E(ANGL)=2670.446 | | E(DIHE)=3924.120 E(IMPR)=534.666 E(VDW )=1251.072 E(ELEC)=-34021.260 | | E(HARM)=0.000 E(CDIH)=31.508 E(NCS )=0.000 E(NOE )=70.890 | | 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)=-11495.358 E(kin)=10375.438 temperature=375.447 | | Etotal =-21870.795 grad(E)=30.312 E(BOND)=3533.122 E(ANGL)=2735.484 | | E(DIHE)=3917.339 E(IMPR)=526.372 E(VDW )=1333.058 E(ELEC)=-34010.915 | | E(HARM)=0.000 E(CDIH)=23.402 E(NCS )=0.000 E(NOE )=71.343 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.473 E(kin)=40.038 temperature=1.449 | | Etotal =49.204 grad(E)=0.110 E(BOND)=37.336 E(ANGL)=29.148 | | E(DIHE)=7.550 E(IMPR)=17.435 E(VDW )=42.527 E(ELEC)=45.410 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11269.672 E(kin)=10402.732 temperature=376.435 | | Etotal =-21672.404 grad(E)=30.477 E(BOND)=3557.711 E(ANGL)=2763.302 | | E(DIHE)=3916.536 E(IMPR)=540.680 E(VDW )=1250.668 E(ELEC)=-33790.238 | | E(HARM)=0.000 E(CDIH)=25.167 E(NCS )=0.000 E(NOE )=63.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=248.964 E(kin)=58.501 temperature=2.117 | | Etotal =214.653 grad(E)=0.226 E(BOND)=51.728 E(ANGL)=57.182 | | E(DIHE)=13.402 E(IMPR)=30.689 E(VDW )=92.739 E(ELEC)=219.049 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=10.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11687.002 E(kin)=10446.735 temperature=378.027 | | Etotal =-22133.737 grad(E)=30.219 E(BOND)=3562.772 E(ANGL)=2696.105 | | E(DIHE)=3925.957 E(IMPR)=504.974 E(VDW )=1371.865 E(ELEC)=-34276.381 | | E(HARM)=0.000 E(CDIH)=23.643 E(NCS )=0.000 E(NOE )=57.328 | | 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)=-11653.023 E(kin)=10385.423 temperature=375.809 | | Etotal =-22038.445 grad(E)=30.208 E(BOND)=3519.773 E(ANGL)=2693.192 | | E(DIHE)=3922.469 E(IMPR)=537.329 E(VDW )=1303.242 E(ELEC)=-34107.129 | | E(HARM)=0.000 E(CDIH)=26.914 E(NCS )=0.000 E(NOE )=65.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.036 E(kin)=46.286 temperature=1.675 | | Etotal =43.677 grad(E)=0.104 E(BOND)=32.569 E(ANGL)=24.507 | | E(DIHE)=7.760 E(IMPR)=15.170 E(VDW )=67.288 E(ELEC)=94.235 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=3.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11365.509 E(kin)=10398.405 temperature=376.278 | | Etotal =-21763.914 grad(E)=30.410 E(BOND)=3548.226 E(ANGL)=2745.775 | | E(DIHE)=3918.020 E(IMPR)=539.843 E(VDW )=1263.811 E(ELEC)=-33869.460 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=64.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.037 E(kin)=56.201 temperature=2.034 | | Etotal =245.268 grad(E)=0.234 E(BOND)=50.417 E(ANGL)=59.365 | | E(DIHE)=12.504 E(IMPR)=27.676 E(VDW )=90.004 E(ELEC)=238.821 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=9.021 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.02148 0.02855 0.01777 ang. mom. [amu A/ps] : 87147.08994 509838.52702 190492.58741 kin. ener. [Kcal/mol] : 0.88222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-12175.715 E(kin)=9739.305 temperature=352.428 | | Etotal =-21915.020 grad(E)=30.136 E(BOND)=3506.440 E(ANGL)=2769.164 | | E(DIHE)=3925.957 E(IMPR)=706.964 E(VDW )=1371.865 E(ELEC)=-34276.381 | | E(HARM)=0.000 E(CDIH)=23.643 E(NCS )=0.000 E(NOE )=57.328 | | 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 1177772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13019.513 E(kin)=9689.835 temperature=350.638 | | Etotal =-22709.348 grad(E)=29.189 E(BOND)=3461.765 E(ANGL)=2530.997 | | E(DIHE)=3915.669 E(IMPR)=521.775 E(VDW )=1426.745 E(ELEC)=-34656.917 | | E(HARM)=0.000 E(CDIH)=23.514 E(NCS )=0.000 E(NOE )=67.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12729.126 E(kin)=9774.076 temperature=353.686 | | Etotal =-22503.202 grad(E)=29.339 E(BOND)=3419.615 E(ANGL)=2579.010 | | E(DIHE)=3917.617 E(IMPR)=555.446 E(VDW )=1377.734 E(ELEC)=-34436.366 | | E(HARM)=0.000 E(CDIH)=25.086 E(NCS )=0.000 E(NOE )=58.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=262.357 E(kin)=79.844 temperature=2.889 | | Etotal =216.955 grad(E)=0.335 E(BOND)=55.463 E(ANGL)=58.989 | | E(DIHE)=13.772 E(IMPR)=34.205 E(VDW )=52.454 E(ELEC)=136.476 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13163.027 E(kin)=9697.010 temperature=350.898 | | Etotal =-22860.037 grad(E)=28.704 E(BOND)=3357.908 E(ANGL)=2531.115 | | E(DIHE)=3916.595 E(IMPR)=518.817 E(VDW )=1485.524 E(ELEC)=-34735.281 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=53.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13131.690 E(kin)=9688.595 temperature=350.593 | | Etotal =-22820.285 grad(E)=29.035 E(BOND)=3378.986 E(ANGL)=2512.855 | | E(DIHE)=3921.403 E(IMPR)=519.965 E(VDW )=1470.601 E(ELEC)=-34709.802 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=64.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.657 E(kin)=53.691 temperature=1.943 | | Etotal =61.909 grad(E)=0.193 E(BOND)=33.768 E(ANGL)=41.537 | | E(DIHE)=6.313 E(IMPR)=12.221 E(VDW )=36.503 E(ELEC)=65.962 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=5.706 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12930.408 E(kin)=9731.336 temperature=352.140 | | Etotal =-22661.743 grad(E)=29.187 E(BOND)=3399.301 E(ANGL)=2545.933 | | E(DIHE)=3919.510 E(IMPR)=537.705 E(VDW )=1424.168 E(ELEC)=-34573.084 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=61.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=276.160 E(kin)=80.347 temperature=2.907 | | Etotal =224.914 grad(E)=0.313 E(BOND)=50.208 E(ANGL)=60.800 | | E(DIHE)=10.879 E(IMPR)=31.215 E(VDW )=64.792 E(ELEC)=173.724 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=6.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13194.695 E(kin)=9733.401 temperature=352.214 | | Etotal =-22928.095 grad(E)=28.804 E(BOND)=3368.428 E(ANGL)=2421.232 | | E(DIHE)=3932.251 E(IMPR)=493.993 E(VDW )=1427.530 E(ELEC)=-34642.249 | | E(HARM)=0.000 E(CDIH)=17.148 E(NCS )=0.000 E(NOE )=53.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13181.510 E(kin)=9677.887 temperature=350.206 | | Etotal =-22859.397 grad(E)=28.994 E(BOND)=3368.001 E(ANGL)=2504.561 | | E(DIHE)=3924.147 E(IMPR)=504.777 E(VDW )=1526.220 E(ELEC)=-34763.440 | | E(HARM)=0.000 E(CDIH)=25.912 E(NCS )=0.000 E(NOE )=50.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.305 E(kin)=44.444 temperature=1.608 | | Etotal =52.684 grad(E)=0.132 E(BOND)=35.466 E(ANGL)=32.632 | | E(DIHE)=10.534 E(IMPR)=16.934 E(VDW )=56.836 E(ELEC)=75.221 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13014.108 E(kin)=9713.519 temperature=351.495 | | Etotal =-22727.628 grad(E)=29.123 E(BOND)=3388.867 E(ANGL)=2532.142 | | E(DIHE)=3921.056 E(IMPR)=526.729 E(VDW )=1458.185 E(ELEC)=-34636.536 | | E(HARM)=0.000 E(CDIH)=24.190 E(NCS )=0.000 E(NOE )=57.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.435 E(kin)=74.813 temperature=2.707 | | Etotal =208.161 grad(E)=0.281 E(BOND)=48.141 E(ANGL)=56.566 | | E(DIHE)=10.985 E(IMPR)=31.403 E(VDW )=78.675 E(ELEC)=173.374 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=8.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13189.657 E(kin)=9740.525 temperature=352.472 | | Etotal =-22930.182 grad(E)=28.786 E(BOND)=3280.844 E(ANGL)=2473.646 | | E(DIHE)=3935.262 E(IMPR)=499.611 E(VDW )=1333.529 E(ELEC)=-34529.829 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=56.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13156.757 E(kin)=9671.400 temperature=349.971 | | Etotal =-22828.157 grad(E)=28.943 E(BOND)=3359.289 E(ANGL)=2504.253 | | E(DIHE)=3940.843 E(IMPR)=486.787 E(VDW )=1358.310 E(ELEC)=-34557.898 | | E(HARM)=0.000 E(CDIH)=22.273 E(NCS )=0.000 E(NOE )=57.987 | | 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)=35.708 E(kin)=43.032 temperature=1.557 | | Etotal =51.607 grad(E)=0.115 E(BOND)=38.312 E(ANGL)=42.199 | | E(DIHE)=14.156 E(IMPR)=19.563 E(VDW )=42.571 E(ELEC)=55.135 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=1.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13049.771 E(kin)=9702.990 temperature=351.114 | | Etotal =-22752.760 grad(E)=29.078 E(BOND)=3381.473 E(ANGL)=2525.170 | | E(DIHE)=3926.002 E(IMPR)=516.744 E(VDW )=1433.216 E(ELEC)=-34616.876 | | E(HARM)=0.000 E(CDIH)=23.711 E(NCS )=0.000 E(NOE )=57.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.368 E(kin)=70.663 temperature=2.557 | | Etotal =187.240 grad(E)=0.262 E(BOND)=47.636 E(ANGL)=54.688 | | E(DIHE)=14.629 E(IMPR)=33.681 E(VDW )=83.461 E(ELEC)=156.407 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=7.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.01474 -0.01111 -0.00341 ang. mom. [amu A/ps] : 112032.81380-583998.99309 82648.76418 kin. ener. [Kcal/mol] : 0.19521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-13850.773 E(kin)=8860.413 temperature=320.624 | | Etotal =-22711.186 grad(E)=28.842 E(BOND)=3231.601 E(ANGL)=2542.041 | | E(DIHE)=3935.262 E(IMPR)=699.456 E(VDW )=1333.529 E(ELEC)=-34529.829 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=56.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14433.600 E(kin)=8994.140 temperature=325.463 | | Etotal =-23427.740 grad(E)=27.941 E(BOND)=3149.289 E(ANGL)=2364.591 | | E(DIHE)=3942.674 E(IMPR)=483.767 E(VDW )=1433.362 E(ELEC)=-34875.918 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=57.367 | | 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)=-14167.433 E(kin)=9054.709 temperature=327.655 | | Etotal =-23222.143 grad(E)=28.124 E(BOND)=3231.778 E(ANGL)=2425.193 | | E(DIHE)=3937.426 E(IMPR)=499.515 E(VDW )=1354.407 E(ELEC)=-34746.572 | | E(HARM)=0.000 E(CDIH)=23.083 E(NCS )=0.000 E(NOE )=53.027 | | 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 50 steps ----------------------- | E(kin)+E(total)=198.408 E(kin)=44.956 temperature=1.627 | | Etotal =187.466 grad(E)=0.190 E(BOND)=39.111 E(ANGL)=38.676 | | E(DIHE)=10.579 E(IMPR)=43.835 E(VDW )=34.599 E(ELEC)=134.079 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=3.815 | | 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 1181530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14602.365 E(kin)=9001.318 temperature=325.723 | | Etotal =-23603.682 grad(E)=27.724 E(BOND)=3184.229 E(ANGL)=2373.082 | | E(DIHE)=3915.623 E(IMPR)=501.808 E(VDW )=1483.294 E(ELEC)=-35150.518 | | E(HARM)=0.000 E(CDIH)=21.386 E(NCS )=0.000 E(NOE )=67.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14532.888 E(kin)=9001.654 temperature=325.735 | | Etotal =-23534.542 grad(E)=27.848 E(BOND)=3192.414 E(ANGL)=2363.000 | | E(DIHE)=3932.218 E(IMPR)=499.617 E(VDW )=1413.026 E(ELEC)=-35017.942 | | E(HARM)=0.000 E(CDIH)=23.466 E(NCS )=0.000 E(NOE )=59.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.019 E(kin)=45.118 temperature=1.633 | | Etotal =63.907 grad(E)=0.141 E(BOND)=37.272 E(ANGL)=28.458 | | E(DIHE)=10.822 E(IMPR)=22.238 E(VDW )=33.456 E(ELEC)=92.173 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14350.160 E(kin)=9028.182 temperature=326.695 | | Etotal =-23378.342 grad(E)=27.986 E(BOND)=3212.096 E(ANGL)=2394.096 | | E(DIHE)=3934.822 E(IMPR)=499.566 E(VDW )=1383.717 E(ELEC)=-34882.257 | | E(HARM)=0.000 E(CDIH)=23.274 E(NCS )=0.000 E(NOE )=56.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.636 E(kin)=52.269 temperature=1.891 | | Etotal =209.791 grad(E)=0.217 E(BOND)=42.975 E(ANGL)=46.042 | | E(DIHE)=11.014 E(IMPR)=34.756 E(VDW )=44.914 E(ELEC)=177.896 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=5.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14732.298 E(kin)=9086.016 temperature=328.788 | | Etotal =-23818.314 grad(E)=27.662 E(BOND)=3144.866 E(ANGL)=2361.606 | | E(DIHE)=3899.953 E(IMPR)=473.911 E(VDW )=1552.056 E(ELEC)=-35349.848 | | E(HARM)=0.000 E(CDIH)=34.898 E(NCS )=0.000 E(NOE )=64.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14661.153 E(kin)=8999.886 temperature=325.671 | | Etotal =-23661.039 grad(E)=27.790 E(BOND)=3179.311 E(ANGL)=2342.354 | | E(DIHE)=3924.395 E(IMPR)=497.051 E(VDW )=1483.015 E(ELEC)=-35178.818 | | E(HARM)=0.000 E(CDIH)=24.420 E(NCS )=0.000 E(NOE )=67.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.104 E(kin)=36.331 temperature=1.315 | | Etotal =51.560 grad(E)=0.090 E(BOND)=30.235 E(ANGL)=25.795 | | E(DIHE)=10.165 E(IMPR)=17.112 E(VDW )=31.171 E(ELEC)=61.698 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=1.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14453.825 E(kin)=9018.750 temperature=326.354 | | Etotal =-23472.574 grad(E)=27.921 E(BOND)=3201.167 E(ANGL)=2376.849 | | E(DIHE)=3931.346 E(IMPR)=498.728 E(VDW )=1416.816 E(ELEC)=-34981.111 | | E(HARM)=0.000 E(CDIH)=23.656 E(NCS )=0.000 E(NOE )=59.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.302 E(kin)=49.389 temperature=1.787 | | Etotal =219.059 grad(E)=0.207 E(BOND)=42.128 E(ANGL)=47.222 | | E(DIHE)=11.810 E(IMPR)=30.072 E(VDW )=62.127 E(ELEC)=204.722 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=7.135 | | 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 1189736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14994.092 E(kin)=9043.335 temperature=327.244 | | Etotal =-24037.426 grad(E)=27.498 E(BOND)=3150.438 E(ANGL)=2409.872 | | E(DIHE)=3928.514 E(IMPR)=466.710 E(VDW )=1659.029 E(ELEC)=-35727.123 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14852.841 E(kin)=9012.534 temperature=326.129 | | Etotal =-23865.375 grad(E)=27.649 E(BOND)=3175.720 E(ANGL)=2364.084 | | E(DIHE)=3915.842 E(IMPR)=489.942 E(VDW )=1673.584 E(ELEC)=-35567.161 | | E(HARM)=0.000 E(CDIH)=22.985 E(NCS )=0.000 E(NOE )=59.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.352 E(kin)=30.214 temperature=1.093 | | Etotal =76.504 grad(E)=0.107 E(BOND)=34.706 E(ANGL)=24.433 | | E(DIHE)=9.670 E(IMPR)=18.254 E(VDW )=47.825 E(ELEC)=108.784 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=2.507 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14553.579 E(kin)=9017.196 temperature=326.298 | | Etotal =-23570.775 grad(E)=27.853 E(BOND)=3194.806 E(ANGL)=2373.658 | | E(DIHE)=3927.470 E(IMPR)=496.531 E(VDW )=1481.008 E(ELEC)=-35127.623 | | E(HARM)=0.000 E(CDIH)=23.488 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 200 steps ----------------------- | E(kin)+E(total)=272.824 E(kin)=45.441 temperature=1.644 | | Etotal =257.650 grad(E)=0.221 E(BOND)=41.876 E(ANGL)=43.038 | | E(DIHE)=13.155 E(IMPR)=27.857 E(VDW )=125.811 E(ELEC)=314.308 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=6.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.02864 0.00982 0.01568 ang. mom. [amu A/ps] :-313573.78918-178075.11540 59350.34332 kin. ener. [Kcal/mol] : 0.64400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-15711.825 E(kin)=8117.267 temperature=293.733 | | Etotal =-23829.092 grad(E)=27.655 E(BOND)=3104.463 E(ANGL)=2482.254 | | E(DIHE)=3928.514 E(IMPR)=648.638 E(VDW )=1659.029 E(ELEC)=-35727.123 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16256.727 E(kin)=8315.915 temperature=300.921 | | Etotal =-24572.642 grad(E)=26.737 E(BOND)=2979.773 E(ANGL)=2263.876 | | E(DIHE)=3904.797 E(IMPR)=431.707 E(VDW )=1728.538 E(ELEC)=-35970.423 | | E(HARM)=0.000 E(CDIH)=27.430 E(NCS )=0.000 E(NOE )=61.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16053.261 E(kin)=8359.984 temperature=302.516 | | Etotal =-24413.245 grad(E)=26.921 E(BOND)=3054.806 E(ANGL)=2277.417 | | E(DIHE)=3920.115 E(IMPR)=471.900 E(VDW )=1679.846 E(ELEC)=-35896.368 | | E(HARM)=0.000 E(CDIH)=24.468 E(NCS )=0.000 E(NOE )=54.570 | | 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)=207.263 E(kin)=66.313 temperature=2.400 | | Etotal =185.715 grad(E)=0.239 E(BOND)=49.405 E(ANGL)=52.019 | | E(DIHE)=10.936 E(IMPR)=35.879 E(VDW )=60.961 E(ELEC)=141.667 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16563.597 E(kin)=8249.402 temperature=298.514 | | Etotal =-24812.999 grad(E)=26.707 E(BOND)=3067.317 E(ANGL)=2108.482 | | E(DIHE)=3905.414 E(IMPR)=450.964 E(VDW )=1565.457 E(ELEC)=-36013.173 | | E(HARM)=0.000 E(CDIH)=37.734 E(NCS )=0.000 E(NOE )=64.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16380.201 E(kin)=8327.337 temperature=301.334 | | Etotal =-24707.539 grad(E)=26.663 E(BOND)=3012.620 E(ANGL)=2174.159 | | E(DIHE)=3926.085 E(IMPR)=455.264 E(VDW )=1662.323 E(ELEC)=-36029.237 | | E(HARM)=0.000 E(CDIH)=24.413 E(NCS )=0.000 E(NOE )=66.832 | | 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)=96.686 E(kin)=55.802 temperature=2.019 | | Etotal =117.212 grad(E)=0.152 E(BOND)=39.247 E(ANGL)=41.908 | | E(DIHE)=9.969 E(IMPR)=17.186 E(VDW )=50.634 E(ELEC)=43.743 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=4.683 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16216.731 E(kin)=8343.661 temperature=301.925 | | Etotal =-24560.392 grad(E)=26.792 E(BOND)=3033.713 E(ANGL)=2225.788 | | E(DIHE)=3923.100 E(IMPR)=463.582 E(VDW )=1671.085 E(ELEC)=-35962.802 | | E(HARM)=0.000 E(CDIH)=24.441 E(NCS )=0.000 E(NOE )=60.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.947 E(kin)=63.420 temperature=2.295 | | Etotal =213.931 grad(E)=0.238 E(BOND)=49.351 E(ANGL)=69.976 | | E(DIHE)=10.881 E(IMPR)=29.335 E(VDW )=56.717 E(ELEC)=124.117 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16514.919 E(kin)=8353.368 temperature=302.276 | | Etotal =-24868.287 grad(E)=26.332 E(BOND)=2924.332 E(ANGL)=2170.346 | | E(DIHE)=3917.988 E(IMPR)=435.554 E(VDW )=1658.845 E(ELEC)=-36041.177 | | E(HARM)=0.000 E(CDIH)=22.339 E(NCS )=0.000 E(NOE )=43.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16521.465 E(kin)=8285.443 temperature=299.818 | | Etotal =-24806.908 grad(E)=26.542 E(BOND)=2990.353 E(ANGL)=2164.916 | | E(DIHE)=3923.137 E(IMPR)=454.471 E(VDW )=1578.564 E(ELEC)=-35998.144 | | E(HARM)=0.000 E(CDIH)=25.058 E(NCS )=0.000 E(NOE )=54.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.591 E(kin)=42.527 temperature=1.539 | | Etotal =43.340 grad(E)=0.121 E(BOND)=40.183 E(ANGL)=30.279 | | E(DIHE)=9.652 E(IMPR)=11.985 E(VDW )=37.259 E(ELEC)=57.331 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=5.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16318.309 E(kin)=8324.255 temperature=301.223 | | Etotal =-24642.564 grad(E)=26.709 E(BOND)=3019.260 E(ANGL)=2205.497 | | E(DIHE)=3923.112 E(IMPR)=460.545 E(VDW )=1640.245 E(ELEC)=-35974.583 | | E(HARM)=0.000 E(CDIH)=24.646 E(NCS )=0.000 E(NOE )=58.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.795 E(kin)=63.541 temperature=2.299 | | Etotal =211.286 grad(E)=0.238 E(BOND)=50.791 E(ANGL)=66.283 | | E(DIHE)=10.488 E(IMPR)=25.298 E(VDW )=67.153 E(ELEC)=107.904 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16583.920 E(kin)=8288.191 temperature=299.918 | | Etotal =-24872.111 grad(E)=26.468 E(BOND)=2989.905 E(ANGL)=2147.094 | | E(DIHE)=3911.912 E(IMPR)=502.207 E(VDW )=1688.863 E(ELEC)=-36208.871 | | E(HARM)=0.000 E(CDIH)=31.785 E(NCS )=0.000 E(NOE )=64.994 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16531.260 E(kin)=8298.279 temperature=300.283 | | Etotal =-24829.539 grad(E)=26.542 E(BOND)=3004.317 E(ANGL)=2167.745 | | E(DIHE)=3911.099 E(IMPR)=459.596 E(VDW )=1687.558 E(ELEC)=-36147.379 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=65.104 | | 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)=29.521 E(kin)=27.566 temperature=0.998 | | Etotal =42.046 grad(E)=0.077 E(BOND)=32.064 E(ANGL)=28.236 | | E(DIHE)=4.504 E(IMPR)=21.857 E(VDW )=33.233 E(ELEC)=60.919 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16371.547 E(kin)=8317.761 temperature=300.988 | | Etotal =-24689.307 grad(E)=26.667 E(BOND)=3015.524 E(ANGL)=2196.059 | | E(DIHE)=3920.109 E(IMPR)=460.308 E(VDW )=1652.073 E(ELEC)=-36017.782 | | E(HARM)=0.000 E(CDIH)=24.090 E(NCS )=0.000 E(NOE )=60.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.332 E(kin)=57.832 temperature=2.093 | | Etotal =201.192 grad(E)=0.222 E(BOND)=47.261 E(ANGL)=61.333 | | E(DIHE)=10.706 E(IMPR)=24.487 E(VDW )=63.859 E(ELEC)=123.526 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=7.709 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01086 0.03000 -0.00716 ang. mom. [amu A/ps] : 237408.89302 186189.70219 459749.53664 kin. ener. [Kcal/mol] : 0.59241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-17060.522 E(kin)=7632.763 temperature=276.200 | | Etotal =-24693.285 grad(E)=26.716 E(BOND)=2945.633 E(ANGL)=2210.296 | | E(DIHE)=3911.912 E(IMPR)=662.104 E(VDW )=1688.863 E(ELEC)=-36208.871 | | E(HARM)=0.000 E(CDIH)=31.785 E(NCS )=0.000 E(NOE )=64.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1197239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17942.286 E(kin)=7610.876 temperature=275.408 | | Etotal =-25553.162 grad(E)=25.818 E(BOND)=2849.097 E(ANGL)=2058.868 | | E(DIHE)=3927.557 E(IMPR)=426.049 E(VDW )=1646.821 E(ELEC)=-36534.327 | | E(HARM)=0.000 E(CDIH)=19.687 E(NCS )=0.000 E(NOE )=53.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17579.473 E(kin)=7707.197 temperature=278.894 | | Etotal =-25286.670 grad(E)=26.001 E(BOND)=2915.491 E(ANGL)=2050.583 | | E(DIHE)=3914.855 E(IMPR)=455.420 E(VDW )=1654.132 E(ELEC)=-36367.540 | | E(HARM)=0.000 E(CDIH)=24.760 E(NCS )=0.000 E(NOE )=65.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.690 E(kin)=53.017 temperature=1.918 | | Etotal =218.068 grad(E)=0.213 E(BOND)=36.385 E(ANGL)=52.083 | | E(DIHE)=7.489 E(IMPR)=49.048 E(VDW )=20.502 E(ELEC)=104.476 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=7.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1197530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18157.791 E(kin)=7643.185 temperature=276.578 | | Etotal =-25800.976 grad(E)=25.602 E(BOND)=2871.434 E(ANGL)=1922.766 | | E(DIHE)=3895.798 E(IMPR)=429.767 E(VDW )=1851.661 E(ELEC)=-36863.707 | | E(HARM)=0.000 E(CDIH)=23.702 E(NCS )=0.000 E(NOE )=67.603 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18046.183 E(kin)=7626.775 temperature=275.984 | | Etotal =-25672.958 grad(E)=25.654 E(BOND)=2877.234 E(ANGL)=1986.401 | | E(DIHE)=3907.803 E(IMPR)=430.459 E(VDW )=1815.731 E(ELEC)=-36768.249 | | E(HARM)=0.000 E(CDIH)=22.130 E(NCS )=0.000 E(NOE )=55.533 | | 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)=54.222 E(kin)=45.824 temperature=1.658 | | Etotal =72.567 grad(E)=0.185 E(BOND)=36.783 E(ANGL)=36.173 | | E(DIHE)=9.585 E(IMPR)=13.688 E(VDW )=57.379 E(ELEC)=98.592 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=7.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17812.828 E(kin)=7666.986 temperature=277.439 | | Etotal =-25479.814 grad(E)=25.827 E(BOND)=2896.362 E(ANGL)=2018.492 | | E(DIHE)=3911.329 E(IMPR)=442.939 E(VDW )=1734.931 E(ELEC)=-36567.895 | | E(HARM)=0.000 E(CDIH)=23.445 E(NCS )=0.000 E(NOE )=60.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=296.396 E(kin)=63.814 temperature=2.309 | | Etotal =252.417 grad(E)=0.264 E(BOND)=41.284 E(ANGL)=55.140 | | E(DIHE)=9.296 E(IMPR)=38.109 E(VDW )=91.569 E(ELEC)=224.633 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18191.753 E(kin)=7626.487 temperature=275.973 | | Etotal =-25818.240 grad(E)=25.308 E(BOND)=2830.139 E(ANGL)=1947.978 | | E(DIHE)=3915.784 E(IMPR)=413.034 E(VDW )=1931.095 E(ELEC)=-36958.525 | | E(HARM)=0.000 E(CDIH)=35.384 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18137.518 E(kin)=7602.213 temperature=275.095 | | Etotal =-25739.731 grad(E)=25.588 E(BOND)=2868.719 E(ANGL)=1979.917 | | E(DIHE)=3904.432 E(IMPR)=425.890 E(VDW )=1889.097 E(ELEC)=-36899.555 | | E(HARM)=0.000 E(CDIH)=24.103 E(NCS )=0.000 E(NOE )=67.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.243 E(kin)=50.430 temperature=1.825 | | Etotal =58.298 grad(E)=0.224 E(BOND)=32.271 E(ANGL)=35.738 | | E(DIHE)=7.022 E(IMPR)=11.124 E(VDW )=48.401 E(ELEC)=80.919 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=4.842 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17921.058 E(kin)=7645.395 temperature=276.658 | | Etotal =-25566.453 grad(E)=25.747 E(BOND)=2887.148 E(ANGL)=2005.634 | | E(DIHE)=3909.030 E(IMPR)=437.256 E(VDW )=1786.320 E(ELEC)=-36678.448 | | E(HARM)=0.000 E(CDIH)=23.664 E(NCS )=0.000 E(NOE )=62.943 | | 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 150 steps ----------------------- | E(kin)+E(total)=286.914 E(kin)=67.044 temperature=2.426 | | Etotal =242.119 grad(E)=0.276 E(BOND)=40.659 E(ANGL)=52.757 | | E(DIHE)=9.199 E(IMPR)=32.772 E(VDW )=107.946 E(ELEC)=245.493 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=8.422 | | 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 1200400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18159.065 E(kin)=7669.480 temperature=277.529 | | Etotal =-25828.545 grad(E)=25.069 E(BOND)=2835.359 E(ANGL)=1944.868 | | E(DIHE)=3916.529 E(IMPR)=421.202 E(VDW )=1909.138 E(ELEC)=-36943.139 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=66.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18195.583 E(kin)=7595.494 temperature=274.852 | | Etotal =-25791.078 grad(E)=25.532 E(BOND)=2866.892 E(ANGL)=1990.614 | | E(DIHE)=3925.971 E(IMPR)=414.755 E(VDW )=1927.552 E(ELEC)=-36998.005 | | E(HARM)=0.000 E(CDIH)=22.651 E(NCS )=0.000 E(NOE )=58.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.302 E(kin)=45.212 temperature=1.636 | | Etotal =51.641 grad(E)=0.310 E(BOND)=37.369 E(ANGL)=45.301 | | E(DIHE)=9.690 E(IMPR)=12.598 E(VDW )=24.189 E(ELEC)=39.618 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17989.689 E(kin)=7632.920 temperature=276.206 | | Etotal =-25622.609 grad(E)=25.694 E(BOND)=2882.084 E(ANGL)=2001.879 | | E(DIHE)=3913.265 E(IMPR)=431.631 E(VDW )=1821.628 E(ELEC)=-36758.338 | | E(HARM)=0.000 E(CDIH)=23.411 E(NCS )=0.000 E(NOE )=61.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.553 E(kin)=65.948 temperature=2.386 | | Etotal =232.580 grad(E)=0.300 E(BOND)=40.816 E(ANGL)=51.409 | | E(DIHE)=11.864 E(IMPR)=30.661 E(VDW )=112.364 E(ELEC)=254.439 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=7.950 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.01594 0.02314 -0.05670 ang. mom. [amu A/ps] :-353709.80987 269515.75327 -49533.35676 kin. ener. [Kcal/mol] : 2.21846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-18687.649 E(kin)=6990.851 temperature=252.972 | | Etotal =-25678.500 grad(E)=25.453 E(BOND)=2793.264 E(ANGL)=2005.794 | | E(DIHE)=3916.529 E(IMPR)=552.416 E(VDW )=1909.138 E(ELEC)=-36943.139 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=66.857 | | 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 1202800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19529.608 E(kin)=7001.546 temperature=253.359 | | Etotal =-26531.154 grad(E)=24.224 E(BOND)=2710.518 E(ANGL)=1824.790 | | E(DIHE)=3919.197 E(IMPR)=403.360 E(VDW )=1890.854 E(ELEC)=-37367.052 | | E(HARM)=0.000 E(CDIH)=25.294 E(NCS )=0.000 E(NOE )=61.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19226.658 E(kin)=7011.328 temperature=253.713 | | Etotal =-26237.986 grad(E)=24.589 E(BOND)=2728.008 E(ANGL)=1892.360 | | E(DIHE)=3926.362 E(IMPR)=417.585 E(VDW )=1820.557 E(ELEC)=-37107.257 | | E(HARM)=0.000 E(CDIH)=23.796 E(NCS )=0.000 E(NOE )=60.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=240.110 E(kin)=61.716 temperature=2.233 | | Etotal =192.322 grad(E)=0.240 E(BOND)=44.725 E(ANGL)=50.271 | | E(DIHE)=11.661 E(IMPR)=25.575 E(VDW )=41.454 E(ELEC)=124.594 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19841.834 E(kin)=6975.877 temperature=252.430 | | Etotal =-26817.710 grad(E)=24.087 E(BOND)=2742.673 E(ANGL)=1774.256 | | E(DIHE)=3901.393 E(IMPR)=352.029 E(VDW )=2099.541 E(ELEC)=-37771.488 | | E(HARM)=0.000 E(CDIH)=23.811 E(NCS )=0.000 E(NOE )=60.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19693.131 E(kin)=6946.841 temperature=251.380 | | Etotal =-26639.972 grad(E)=24.193 E(BOND)=2687.212 E(ANGL)=1824.232 | | E(DIHE)=3911.716 E(IMPR)=395.512 E(VDW )=2024.311 E(ELEC)=-37571.573 | | E(HARM)=0.000 E(CDIH)=23.923 E(NCS )=0.000 E(NOE )=64.696 | | 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)=86.956 E(kin)=31.379 temperature=1.135 | | Etotal =92.535 grad(E)=0.116 E(BOND)=37.060 E(ANGL)=19.675 | | E(DIHE)=7.710 E(IMPR)=15.865 E(VDW )=71.961 E(ELEC)=136.159 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19459.895 E(kin)=6979.084 temperature=252.546 | | Etotal =-26438.979 grad(E)=24.391 E(BOND)=2707.610 E(ANGL)=1858.296 | | E(DIHE)=3919.039 E(IMPR)=406.548 E(VDW )=1922.434 E(ELEC)=-37339.415 | | E(HARM)=0.000 E(CDIH)=23.859 E(NCS )=0.000 E(NOE )=62.650 | | 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 100 steps ----------------------- | E(kin)+E(total)=294.968 E(kin)=58.621 temperature=2.121 | | Etotal =251.344 grad(E)=0.273 E(BOND)=45.858 E(ANGL)=51.162 | | E(DIHE)=12.302 E(IMPR)=23.973 E(VDW )=117.590 E(ELEC)=266.325 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1205514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19913.718 E(kin)=6914.079 temperature=250.194 | | Etotal =-26827.797 grad(E)=24.005 E(BOND)=2663.963 E(ANGL)=1786.452 | | E(DIHE)=3902.085 E(IMPR)=373.292 E(VDW )=2052.263 E(ELEC)=-37690.958 | | E(HARM)=0.000 E(CDIH)=23.268 E(NCS )=0.000 E(NOE )=61.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19875.229 E(kin)=6915.823 temperature=250.257 | | Etotal =-26791.052 grad(E)=24.041 E(BOND)=2681.712 E(ANGL)=1786.574 | | E(DIHE)=3901.731 E(IMPR)=396.468 E(VDW )=2097.339 E(ELEC)=-37730.396 | | E(HARM)=0.000 E(CDIH)=20.705 E(NCS )=0.000 E(NOE )=54.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.559 E(kin)=34.234 temperature=1.239 | | Etotal =37.301 grad(E)=0.099 E(BOND)=34.784 E(ANGL)=22.827 | | E(DIHE)=4.854 E(IMPR)=14.297 E(VDW )=18.261 E(ELEC)=39.574 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=5.442 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19598.339 E(kin)=6957.997 temperature=251.783 | | Etotal =-26556.337 grad(E)=24.274 E(BOND)=2698.977 E(ANGL)=1834.389 | | E(DIHE)=3913.270 E(IMPR)=403.188 E(VDW )=1980.735 E(ELEC)=-37469.742 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=60.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=310.569 E(kin)=59.757 temperature=2.162 | | Etotal =264.811 grad(E)=0.284 E(BOND)=44.208 E(ANGL)=55.334 | | E(DIHE)=13.240 E(IMPR)=21.768 E(VDW )=126.994 E(ELEC)=285.969 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=6.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1208774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19881.814 E(kin)=6922.907 temperature=250.513 | | Etotal =-26804.720 grad(E)=23.952 E(BOND)=2670.688 E(ANGL)=1799.653 | | E(DIHE)=3909.320 E(IMPR)=400.047 E(VDW )=1969.098 E(ELEC)=-37633.293 | | E(HARM)=0.000 E(CDIH)=22.116 E(NCS )=0.000 E(NOE )=57.649 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19898.338 E(kin)=6904.595 temperature=249.851 | | Etotal =-26802.933 grad(E)=24.028 E(BOND)=2666.669 E(ANGL)=1811.971 | | E(DIHE)=3902.533 E(IMPR)=400.690 E(VDW )=1979.760 E(ELEC)=-37650.813 | | E(HARM)=0.000 E(CDIH)=22.472 E(NCS )=0.000 E(NOE )=63.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.674 E(kin)=24.038 temperature=0.870 | | Etotal =27.750 grad(E)=0.135 E(BOND)=31.153 E(ANGL)=27.935 | | E(DIHE)=5.522 E(IMPR)=13.911 E(VDW )=26.221 E(ELEC)=40.742 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19673.339 E(kin)=6944.647 temperature=251.300 | | Etotal =-26617.986 grad(E)=24.213 E(BOND)=2690.900 E(ANGL)=1828.784 | | E(DIHE)=3910.586 E(IMPR)=402.564 E(VDW )=1980.492 E(ELEC)=-37515.010 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=60.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=298.778 E(kin)=57.943 temperature=2.097 | | Etotal =253.354 grad(E)=0.276 E(BOND)=43.636 E(ANGL)=50.850 | | E(DIHE)=12.677 E(IMPR)=20.123 E(VDW )=110.760 E(ELEC)=260.569 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.01125 0.00393 -0.01048 ang. mom. [amu A/ps] : 336923.30306 264380.82135 444037.29122 kin. ener. [Kcal/mol] : 0.13951 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-20511.979 E(kin)=6151.797 temperature=222.610 | | Etotal =-26663.777 grad(E)=24.447 E(BOND)=2631.622 E(ANGL)=1858.355 | | E(DIHE)=3909.320 E(IMPR)=521.355 E(VDW )=1969.098 E(ELEC)=-37633.293 | | E(HARM)=0.000 E(CDIH)=22.116 E(NCS )=0.000 E(NOE )=57.649 | | 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 1212002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21215.474 E(kin)=6214.440 temperature=224.877 | | Etotal =-27429.914 grad(E)=23.469 E(BOND)=2576.015 E(ANGL)=1668.261 | | E(DIHE)=3933.974 E(IMPR)=416.719 E(VDW )=2020.674 E(ELEC)=-38118.868 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=51.891 | | 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)=-20936.572 E(kin)=6304.153 temperature=228.123 | | Etotal =-27240.725 grad(E)=23.673 E(BOND)=2564.502 E(ANGL)=1718.101 | | E(DIHE)=3919.278 E(IMPR)=406.085 E(VDW )=1921.717 E(ELEC)=-37849.128 | | E(HARM)=0.000 E(CDIH)=22.775 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)=226.885 E(kin)=54.919 temperature=1.987 | | Etotal =195.512 grad(E)=0.240 E(BOND)=46.366 E(ANGL)=45.189 | | E(DIHE)=8.935 E(IMPR)=24.423 E(VDW )=49.231 E(ELEC)=127.101 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21443.111 E(kin)=6172.423 temperature=223.356 | | Etotal =-27615.534 grad(E)=23.342 E(BOND)=2609.152 E(ANGL)=1657.840 | | E(DIHE)=3907.021 E(IMPR)=386.196 E(VDW )=2177.974 E(ELEC)=-38441.674 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=66.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21315.845 E(kin)=6245.053 temperature=225.985 | | Etotal =-27560.899 grad(E)=23.329 E(BOND)=2538.233 E(ANGL)=1659.892 | | E(DIHE)=3913.670 E(IMPR)=386.577 E(VDW )=2102.533 E(ELEC)=-38238.819 | | E(HARM)=0.000 E(CDIH)=19.922 E(NCS )=0.000 E(NOE )=57.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.611 E(kin)=38.664 temperature=1.399 | | Etotal =86.286 grad(E)=0.158 E(BOND)=40.727 E(ANGL)=18.852 | | E(DIHE)=10.821 E(IMPR)=11.507 E(VDW )=39.753 E(ELEC)=105.708 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.062 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21126.208 E(kin)=6274.603 temperature=227.054 | | Etotal =-27400.812 grad(E)=23.501 E(BOND)=2551.368 E(ANGL)=1688.997 | | E(DIHE)=3916.474 E(IMPR)=396.331 E(VDW )=2012.125 E(ELEC)=-38043.974 | | E(HARM)=0.000 E(CDIH)=21.348 E(NCS )=0.000 E(NOE )=56.519 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.386 E(kin)=55.935 temperature=2.024 | | Etotal =220.143 grad(E)=0.267 E(BOND)=45.572 E(ANGL)=45.230 | | E(DIHE)=10.311 E(IMPR)=21.438 E(VDW )=100.874 E(ELEC)=227.221 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1213150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21502.987 E(kin)=6296.864 temperature=227.859 | | Etotal =-27799.851 grad(E)=23.099 E(BOND)=2544.476 E(ANGL)=1616.667 | | E(DIHE)=3933.106 E(IMPR)=359.543 E(VDW )=2240.877 E(ELEC)=-38568.552 | | E(HARM)=0.000 E(CDIH)=22.042 E(NCS )=0.000 E(NOE )=51.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21449.942 E(kin)=6228.328 temperature=225.379 | | Etotal =-27678.270 grad(E)=23.190 E(BOND)=2526.815 E(ANGL)=1645.504 | | E(DIHE)=3918.291 E(IMPR)=378.481 E(VDW )=2183.427 E(ELEC)=-38410.736 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=59.061 | | 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)=19.357 E(kin)=31.933 temperature=1.156 | | Etotal =42.242 grad(E)=0.137 E(BOND)=40.721 E(ANGL)=25.193 | | E(DIHE)=9.496 E(IMPR)=10.235 E(VDW )=32.433 E(ELEC)=64.310 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=8.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21234.120 E(kin)=6259.178 temperature=226.496 | | Etotal =-27493.298 grad(E)=23.397 E(BOND)=2543.184 E(ANGL)=1674.499 | | E(DIHE)=3917.080 E(IMPR)=390.381 E(VDW )=2069.226 E(ELEC)=-38166.228 | | E(HARM)=0.000 E(CDIH)=21.194 E(NCS )=0.000 E(NOE )=57.366 | | 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 150 steps ----------------------- | E(kin)+E(total)=257.985 E(kin)=53.866 temperature=1.949 | | Etotal =223.631 grad(E)=0.274 E(BOND)=45.510 E(ANGL)=44.674 | | E(DIHE)=10.083 E(IMPR)=20.300 E(VDW )=116.856 E(ELEC)=256.301 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21545.614 E(kin)=6224.805 temperature=225.252 | | Etotal =-27770.419 grad(E)=23.143 E(BOND)=2482.852 E(ANGL)=1668.595 | | E(DIHE)=3911.683 E(IMPR)=378.146 E(VDW )=2239.411 E(ELEC)=-38526.332 | | E(HARM)=0.000 E(CDIH)=19.352 E(NCS )=0.000 E(NOE )=55.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21536.350 E(kin)=6221.700 temperature=225.139 | | Etotal =-27758.050 grad(E)=23.129 E(BOND)=2513.847 E(ANGL)=1646.656 | | E(DIHE)=3921.812 E(IMPR)=379.672 E(VDW )=2216.084 E(ELEC)=-38513.556 | | E(HARM)=0.000 E(CDIH)=21.257 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)=12.215 E(kin)=27.631 temperature=1.000 | | Etotal =27.185 grad(E)=0.092 E(BOND)=37.794 E(ANGL)=27.218 | | E(DIHE)=9.435 E(IMPR)=9.717 E(VDW )=18.566 E(ELEC)=36.244 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21309.677 E(kin)=6249.809 temperature=226.157 | | Etotal =-27559.486 grad(E)=23.330 E(BOND)=2535.850 E(ANGL)=1667.538 | | E(DIHE)=3918.263 E(IMPR)=387.704 E(VDW )=2105.941 E(ELEC)=-38253.060 | | E(HARM)=0.000 E(CDIH)=21.210 E(NCS )=0.000 E(NOE )=57.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.001 E(kin)=51.288 temperature=1.856 | | Etotal =225.467 grad(E)=0.268 E(BOND)=45.518 E(ANGL)=42.748 | | E(DIHE)=10.135 E(IMPR)=18.820 E(VDW )=119.881 E(ELEC)=268.729 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01181 0.01551 -0.00137 ang. mom. [amu A/ps] : 86142.61992 168699.73581-148669.81455 kin. ener. [Kcal/mol] : 0.21164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-22195.953 E(kin)=5523.729 temperature=199.883 | | Etotal =-27719.682 grad(E)=23.269 E(BOND)=2449.037 E(ANGL)=1724.798 | | E(DIHE)=3911.683 E(IMPR)=406.494 E(VDW )=2239.411 E(ELEC)=-38526.332 | | E(HARM)=0.000 E(CDIH)=19.352 E(NCS )=0.000 E(NOE )=55.875 | | 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 1216958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22971.974 E(kin)=5605.189 temperature=202.830 | | Etotal =-28577.163 grad(E)=22.185 E(BOND)=2359.327 E(ANGL)=1523.540 | | E(DIHE)=3921.359 E(IMPR)=336.949 E(VDW )=2327.443 E(ELEC)=-39112.394 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=51.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22634.604 E(kin)=5623.465 temperature=203.492 | | Etotal =-28258.069 grad(E)=22.614 E(BOND)=2417.168 E(ANGL)=1567.958 | | E(DIHE)=3927.871 E(IMPR)=360.278 E(VDW )=2216.590 E(ELEC)=-38821.009 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=55.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=249.877 E(kin)=44.606 temperature=1.614 | | Etotal =230.285 grad(E)=0.283 E(BOND)=42.424 E(ANGL)=48.952 | | E(DIHE)=8.854 E(IMPR)=15.412 E(VDW )=53.420 E(ELEC)=181.431 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=2.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1217380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23126.623 E(kin)=5488.257 temperature=198.599 | | Etotal =-28614.880 grad(E)=22.232 E(BOND)=2400.640 E(ANGL)=1546.472 | | E(DIHE)=3900.317 E(IMPR)=339.058 E(VDW )=2263.260 E(ELEC)=-39136.723 | | E(HARM)=0.000 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=53.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23055.353 E(kin)=5543.516 temperature=200.599 | | Etotal =-28598.870 grad(E)=22.207 E(BOND)=2382.979 E(ANGL)=1509.722 | | E(DIHE)=3905.151 E(IMPR)=350.362 E(VDW )=2290.180 E(ELEC)=-39111.370 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=55.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.224 E(kin)=32.247 temperature=1.167 | | Etotal =61.122 grad(E)=0.186 E(BOND)=31.636 E(ANGL)=19.153 | | E(DIHE)=11.312 E(IMPR)=9.318 E(VDW )=42.519 E(ELEC)=31.960 | | E(HARM)=0.000 E(CDIH)=2.269 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22844.979 E(kin)=5583.491 temperature=202.045 | | Etotal =-28428.469 grad(E)=22.410 E(BOND)=2400.074 E(ANGL)=1538.840 | | E(DIHE)=3916.511 E(IMPR)=355.320 E(VDW )=2253.385 E(ELEC)=-38966.189 | | E(HARM)=0.000 E(CDIH)=18.343 E(NCS )=0.000 E(NOE )=55.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.393 E(kin)=55.792 temperature=2.019 | | Etotal =239.624 grad(E)=0.314 E(BOND)=41.141 E(ANGL)=47.217 | | E(DIHE)=15.239 E(IMPR)=13.666 E(VDW )=60.701 E(ELEC)=195.055 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23132.388 E(kin)=5534.815 temperature=200.284 | | Etotal =-28667.203 grad(E)=22.222 E(BOND)=2369.600 E(ANGL)=1506.066 | | E(DIHE)=3908.913 E(IMPR)=358.597 E(VDW )=2270.951 E(ELEC)=-39160.225 | | E(HARM)=0.000 E(CDIH)=20.927 E(NCS )=0.000 E(NOE )=57.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23111.141 E(kin)=5529.324 temperature=200.085 | | Etotal =-28640.465 grad(E)=22.103 E(BOND)=2372.673 E(ANGL)=1513.481 | | E(DIHE)=3908.886 E(IMPR)=345.152 E(VDW )=2283.902 E(ELEC)=-39142.658 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=57.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.236 E(kin)=30.481 temperature=1.103 | | Etotal =33.153 grad(E)=0.172 E(BOND)=35.732 E(ANGL)=21.649 | | E(DIHE)=6.311 E(IMPR)=10.280 E(VDW )=17.237 E(ELEC)=34.135 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22933.699 E(kin)=5565.435 temperature=201.392 | | Etotal =-28499.135 grad(E)=22.308 E(BOND)=2390.940 E(ANGL)=1530.387 | | E(DIHE)=3913.970 E(IMPR)=351.931 E(VDW )=2263.557 E(ELEC)=-39025.012 | | E(HARM)=0.000 E(CDIH)=18.971 E(NCS )=0.000 E(NOE )=56.123 | | 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)=259.035 E(kin)=55.108 temperature=1.994 | | Etotal =220.530 grad(E)=0.311 E(BOND)=41.483 E(ANGL)=42.254 | | E(DIHE)=13.454 E(IMPR)=13.517 E(VDW )=52.559 E(ELEC)=180.757 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=5.257 | | 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 1222325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23082.794 E(kin)=5508.110 temperature=199.317 | | Etotal =-28590.904 grad(E)=22.281 E(BOND)=2382.786 E(ANGL)=1532.776 | | E(DIHE)=3912.715 E(IMPR)=340.865 E(VDW )=2296.465 E(ELEC)=-39123.272 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=52.454 | | 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)=-23100.042 E(kin)=5520.187 temperature=199.754 | | Etotal =-28620.229 grad(E)=22.083 E(BOND)=2374.924 E(ANGL)=1521.551 | | E(DIHE)=3906.306 E(IMPR)=350.364 E(VDW )=2299.524 E(ELEC)=-39146.595 | | E(HARM)=0.000 E(CDIH)=20.754 E(NCS )=0.000 E(NOE )=52.942 | | 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)=28.187 E(kin)=25.750 temperature=0.932 | | Etotal =34.934 grad(E)=0.133 E(BOND)=44.024 E(ANGL)=25.680 | | E(DIHE)=6.998 E(IMPR)=10.376 E(VDW )=23.364 E(ELEC)=46.921 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22975.285 E(kin)=5554.123 temperature=200.982 | | Etotal =-28529.408 grad(E)=22.252 E(BOND)=2386.936 E(ANGL)=1528.178 | | E(DIHE)=3912.054 E(IMPR)=351.539 E(VDW )=2272.549 E(ELEC)=-39055.408 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=55.328 | | 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 200 steps ----------------------- | E(kin)+E(total)=236.032 E(kin)=53.172 temperature=1.924 | | Etotal =198.821 grad(E)=0.294 E(BOND)=42.699 E(ANGL)=38.969 | | E(DIHE)=12.610 E(IMPR)=12.822 E(VDW )=49.506 E(ELEC)=166.814 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=5.092 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.00880 -0.02650 -0.01113 ang. mom. [amu A/ps] :-125466.36470 202583.48440-283123.90498 kin. ener. [Kcal/mol] : 0.50053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-23799.593 E(kin)=4760.552 temperature=172.266 | | Etotal =-28560.145 grad(E)=22.338 E(BOND)=2351.113 E(ANGL)=1583.055 | | E(DIHE)=3912.715 E(IMPR)=353.018 E(VDW )=2296.465 E(ELEC)=-39123.272 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=52.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1224473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24522.338 E(kin)=4861.659 temperature=175.925 | | Etotal =-29383.997 grad(E)=21.166 E(BOND)=2277.726 E(ANGL)=1375.837 | | E(DIHE)=3900.417 E(IMPR)=325.389 E(VDW )=2382.277 E(ELEC)=-39719.420 | | E(HARM)=0.000 E(CDIH)=20.768 E(NCS )=0.000 E(NOE )=53.010 | | 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)=-24222.933 E(kin)=4926.470 temperature=178.270 | | Etotal =-29149.404 grad(E)=21.217 E(BOND)=2284.406 E(ANGL)=1400.351 | | E(DIHE)=3898.580 E(IMPR)=325.642 E(VDW )=2294.494 E(ELEC)=-39423.675 | | E(HARM)=0.000 E(CDIH)=18.595 E(NCS )=0.000 E(NOE )=52.203 | | 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)=227.312 E(kin)=45.554 temperature=1.648 | | Etotal =202.499 grad(E)=0.326 E(BOND)=34.344 E(ANGL)=41.109 | | E(DIHE)=6.421 E(IMPR)=8.593 E(VDW )=43.250 E(ELEC)=179.393 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=2.120 | | 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 1224989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24652.363 E(kin)=4828.011 temperature=174.707 | | Etotal =-29480.373 grad(E)=20.839 E(BOND)=2282.219 E(ANGL)=1369.049 | | E(DIHE)=3916.182 E(IMPR)=318.200 E(VDW )=2458.018 E(ELEC)=-39898.786 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=60.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24602.439 E(kin)=4850.452 temperature=175.519 | | Etotal =-29452.891 grad(E)=20.817 E(BOND)=2255.028 E(ANGL)=1349.012 | | E(DIHE)=3910.600 E(IMPR)=314.314 E(VDW )=2442.636 E(ELEC)=-39793.691 | | E(HARM)=0.000 E(CDIH)=17.737 E(NCS )=0.000 E(NOE )=51.473 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.931 E(kin)=22.526 temperature=0.815 | | Etotal =37.851 grad(E)=0.143 E(BOND)=26.477 E(ANGL)=17.493 | | E(DIHE)=5.533 E(IMPR)=8.048 E(VDW )=25.275 E(ELEC)=61.330 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=4.450 | | 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)=-24412.686 E(kin)=4888.461 temperature=176.895 | | Etotal =-29301.147 grad(E)=21.017 E(BOND)=2269.717 E(ANGL)=1374.682 | | E(DIHE)=3904.590 E(IMPR)=319.978 E(VDW )=2368.565 E(ELEC)=-39608.683 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=51.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.903 E(kin)=52.307 temperature=1.893 | | Etotal =210.346 grad(E)=0.322 E(BOND)=34.000 E(ANGL)=40.705 | | E(DIHE)=8.488 E(IMPR)=10.069 E(VDW )=82.105 E(ELEC)=228.472 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24740.371 E(kin)=4889.368 temperature=176.927 | | Etotal =-29629.739 grad(E)=20.531 E(BOND)=2207.753 E(ANGL)=1380.112 | | E(DIHE)=3913.368 E(IMPR)=288.367 E(VDW )=2486.208 E(ELEC)=-39973.736 | | E(HARM)=0.000 E(CDIH)=19.483 E(NCS )=0.000 E(NOE )=48.706 | | 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)=-24723.784 E(kin)=4847.803 temperature=175.423 | | Etotal =-29571.587 grad(E)=20.690 E(BOND)=2233.582 E(ANGL)=1342.552 | | E(DIHE)=3908.125 E(IMPR)=320.811 E(VDW )=2470.194 E(ELEC)=-39913.905 | | E(HARM)=0.000 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=50.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.702 E(kin)=31.620 temperature=1.144 | | Etotal =33.466 grad(E)=0.129 E(BOND)=26.508 E(ANGL)=19.891 | | E(DIHE)=5.935 E(IMPR)=12.071 E(VDW )=26.769 E(ELEC)=34.310 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24516.385 E(kin)=4874.909 temperature=176.404 | | Etotal =-29391.294 grad(E)=20.908 E(BOND)=2257.672 E(ANGL)=1363.972 | | E(DIHE)=3905.769 E(IMPR)=320.256 E(VDW )=2402.441 E(ELEC)=-39710.424 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=51.276 | | 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 150 steps ----------------------- | E(kin)+E(total)=251.864 E(kin)=50.246 temperature=1.818 | | Etotal =214.763 grad(E)=0.313 E(BOND)=35.987 E(ANGL)=38.287 | | E(DIHE)=7.909 E(IMPR)=10.785 E(VDW )=83.834 E(ELEC)=236.420 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24801.804 E(kin)=4879.345 temperature=176.565 | | Etotal =-29681.149 grad(E)=20.439 E(BOND)=2184.660 E(ANGL)=1324.354 | | E(DIHE)=3906.879 E(IMPR)=298.756 E(VDW )=2466.727 E(ELEC)=-39929.302 | | E(HARM)=0.000 E(CDIH)=17.530 E(NCS )=0.000 E(NOE )=49.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24787.611 E(kin)=4843.141 temperature=175.255 | | Etotal =-29630.753 grad(E)=20.640 E(BOND)=2227.117 E(ANGL)=1339.422 | | E(DIHE)=3920.435 E(IMPR)=302.884 E(VDW )=2448.060 E(ELEC)=-39935.648 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=50.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.665 E(kin)=26.117 temperature=0.945 | | Etotal =26.462 grad(E)=0.174 E(BOND)=29.327 E(ANGL)=22.380 | | E(DIHE)=10.381 E(IMPR)=8.970 E(VDW )=24.861 E(ELEC)=45.279 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=3.589 | | 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)=-24584.192 E(kin)=4866.967 temperature=176.117 | | Etotal =-29451.159 grad(E)=20.841 E(BOND)=2250.033 E(ANGL)=1357.834 | | E(DIHE)=3909.435 E(IMPR)=315.913 E(VDW )=2413.846 E(ELEC)=-39766.730 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=51.065 | | 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 200 steps ----------------------- | E(kin)+E(total)=247.838 E(kin)=47.468 temperature=1.718 | | Etotal =213.351 grad(E)=0.308 E(BOND)=36.897 E(ANGL)=36.574 | | E(DIHE)=10.686 E(IMPR)=12.804 E(VDW )=76.262 E(ELEC)=227.913 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=3.471 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.00717 0.01635 -0.01928 ang. mom. [amu A/ps] : 315497.15089 177743.80239 239551.19808 kin. ener. [Kcal/mol] : 0.38245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-25497.904 E(kin)=4142.009 temperature=149.883 | | Etotal =-29639.912 grad(E)=20.561 E(BOND)=2169.075 E(ANGL)=1369.473 | | E(DIHE)=3906.879 E(IMPR)=310.458 E(VDW )=2466.727 E(ELEC)=-39929.302 | | E(HARM)=0.000 E(CDIH)=17.530 E(NCS )=0.000 E(NOE )=49.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1231267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26187.018 E(kin)=4183.453 temperature=151.383 | | Etotal =-30370.471 grad(E)=19.411 E(BOND)=2063.205 E(ANGL)=1202.533 | | E(DIHE)=3898.163 E(IMPR)=291.895 E(VDW )=2590.185 E(ELEC)=-40482.708 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=48.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25910.044 E(kin)=4230.124 temperature=153.072 | | Etotal =-30140.168 grad(E)=19.679 E(BOND)=2127.625 E(ANGL)=1234.357 | | E(DIHE)=3906.319 E(IMPR)=294.253 E(VDW )=2468.138 E(ELEC)=-40239.564 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=51.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.001 E(kin)=40.788 temperature=1.476 | | Etotal =192.243 grad(E)=0.266 E(BOND)=33.081 E(ANGL)=35.621 | | E(DIHE)=6.436 E(IMPR)=9.585 E(VDW )=61.527 E(ELEC)=171.576 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=5.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1232323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26367.126 E(kin)=4148.302 temperature=150.111 | | Etotal =-30515.428 grad(E)=19.146 E(BOND)=2104.042 E(ANGL)=1199.813 | | E(DIHE)=3892.038 E(IMPR)=272.340 E(VDW )=2701.414 E(ELEC)=-40763.704 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=59.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26296.323 E(kin)=4166.028 temperature=150.753 | | Etotal =-30462.351 grad(E)=19.243 E(BOND)=2090.660 E(ANGL)=1186.962 | | E(DIHE)=3890.518 E(IMPR)=287.644 E(VDW )=2625.647 E(ELEC)=-40609.147 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=50.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.821 E(kin)=20.524 temperature=0.743 | | Etotal =48.296 grad(E)=0.091 E(BOND)=24.941 E(ANGL)=14.986 | | E(DIHE)=5.119 E(IMPR)=8.618 E(VDW )=48.344 E(ELEC)=83.632 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26103.183 E(kin)=4198.076 temperature=151.912 | | Etotal =-30301.260 grad(E)=19.461 E(BOND)=2109.143 E(ANGL)=1210.660 | | E(DIHE)=3898.419 E(IMPR)=290.948 E(VDW )=2546.893 E(ELEC)=-40424.355 | | E(HARM)=0.000 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=51.070 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.253 E(kin)=45.492 temperature=1.646 | | Etotal =213.531 grad(E)=0.295 E(BOND)=34.638 E(ANGL)=36.170 | | E(DIHE)=9.810 E(IMPR)=9.695 E(VDW )=96.247 E(ELEC)=228.832 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26351.490 E(kin)=4141.974 temperature=149.882 | | Etotal =-30493.465 grad(E)=19.293 E(BOND)=2071.672 E(ANGL)=1194.432 | | E(DIHE)=3896.640 E(IMPR)=294.656 E(VDW )=2650.801 E(ELEC)=-40670.239 | | E(HARM)=0.000 E(CDIH)=17.258 E(NCS )=0.000 E(NOE )=51.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26371.349 E(kin)=4143.766 temperature=149.947 | | Etotal =-30515.115 grad(E)=19.148 E(BOND)=2091.505 E(ANGL)=1174.043 | | E(DIHE)=3895.143 E(IMPR)=285.696 E(VDW )=2726.090 E(ELEC)=-40754.262 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=49.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.380 E(kin)=18.123 temperature=0.656 | | Etotal =19.942 grad(E)=0.092 E(BOND)=22.701 E(ANGL)=18.910 | | E(DIHE)=3.515 E(IMPR)=7.279 E(VDW )=36.057 E(ELEC)=47.946 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26192.572 E(kin)=4179.973 temperature=151.257 | | Etotal =-30372.545 grad(E)=19.357 E(BOND)=2103.264 E(ANGL)=1198.454 | | E(DIHE)=3897.327 E(IMPR)=289.197 E(VDW )=2606.625 E(ELEC)=-40534.324 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=50.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.335 E(kin)=46.310 temperature=1.676 | | Etotal =201.724 grad(E)=0.287 E(BOND)=32.261 E(ANGL)=35.908 | | E(DIHE)=8.406 E(IMPR)=9.298 E(VDW )=117.239 E(ELEC)=244.667 | | E(HARM)=0.000 E(CDIH)=2.671 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 | ------------------------------------------------------------------------------- NBONDS: found 1236143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26361.223 E(kin)=4123.422 temperature=149.211 | | Etotal =-30484.645 grad(E)=19.187 E(BOND)=2089.878 E(ANGL)=1186.208 | | E(DIHE)=3908.762 E(IMPR)=285.306 E(VDW )=2652.178 E(ELEC)=-40678.021 | | E(HARM)=0.000 E(CDIH)=18.845 E(NCS )=0.000 E(NOE )=52.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26384.118 E(kin)=4145.739 temperature=150.018 | | Etotal =-30529.857 grad(E)=19.101 E(BOND)=2083.281 E(ANGL)=1192.579 | | E(DIHE)=3894.508 E(IMPR)=284.688 E(VDW )=2647.197 E(ELEC)=-40701.049 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=52.125 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.268 E(kin)=23.237 temperature=0.841 | | Etotal =32.065 grad(E)=0.098 E(BOND)=21.610 E(ANGL)=15.811 | | E(DIHE)=6.232 E(IMPR)=5.714 E(VDW )=8.579 E(ELEC)=37.693 | | E(HARM)=0.000 E(CDIH)=1.877 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 200 steps ----------------------------- | E(kin)+E(total)=-26240.459 E(kin)=4171.414 temperature=150.947 | | Etotal =-30411.873 grad(E)=19.293 E(BOND)=2098.268 E(ANGL)=1196.985 | | E(DIHE)=3896.622 E(IMPR)=288.070 E(VDW )=2616.768 E(ELEC)=-40576.006 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=51.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.410 E(kin)=44.308 temperature=1.603 | | Etotal =188.193 grad(E)=0.277 E(BOND)=31.180 E(ANGL)=32.187 | | E(DIHE)=8.012 E(IMPR)=8.765 E(VDW )=103.130 E(ELEC)=224.641 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=4.186 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01242 -0.00720 -0.01065 ang. mom. [amu A/ps] :-148392.30042 344799.33087 -97.01361 kin. ener. [Kcal/mol] : 0.17695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-26988.836 E(kin)=3447.636 temperature=124.757 | | Etotal =-30436.472 grad(E)=19.352 E(BOND)=2089.878 E(ANGL)=1227.551 | | E(DIHE)=3908.762 E(IMPR)=292.136 E(VDW )=2652.178 E(ELEC)=-40678.021 | | E(HARM)=0.000 E(CDIH)=18.845 E(NCS )=0.000 E(NOE )=52.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1237997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27753.943 E(kin)=3493.451 temperature=126.415 | | Etotal =-31247.393 grad(E)=17.727 E(BOND)=1918.542 E(ANGL)=1034.144 | | E(DIHE)=3895.339 E(IMPR)=264.675 E(VDW )=2686.781 E(ELEC)=-41114.273 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=52.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27477.665 E(kin)=3548.065 temperature=128.391 | | Etotal =-31025.730 grad(E)=18.067 E(BOND)=1975.314 E(ANGL)=1089.012 | | E(DIHE)=3893.634 E(IMPR)=273.616 E(VDW )=2631.687 E(ELEC)=-40956.666 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=51.767 | | 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)=237.928 E(kin)=57.638 temperature=2.086 | | Etotal =196.052 grad(E)=0.352 E(BOND)=40.839 E(ANGL)=40.891 | | E(DIHE)=5.793 E(IMPR)=6.342 E(VDW )=17.110 E(ELEC)=136.990 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=2.195 | | 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 1238521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27887.170 E(kin)=3458.797 temperature=125.161 | | Etotal =-31345.967 grad(E)=17.678 E(BOND)=1956.939 E(ANGL)=1041.354 | | E(DIHE)=3898.983 E(IMPR)=250.909 E(VDW )=2809.228 E(ELEC)=-41369.594 | | E(HARM)=0.000 E(CDIH)=18.069 E(NCS )=0.000 E(NOE )=48.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27841.376 E(kin)=3469.803 temperature=125.559 | | Etotal =-31311.179 grad(E)=17.633 E(BOND)=1948.987 E(ANGL)=1038.421 | | E(DIHE)=3897.394 E(IMPR)=256.851 E(VDW )=2794.457 E(ELEC)=-41312.257 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=48.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.288 E(kin)=26.663 temperature=0.965 | | Etotal =40.591 grad(E)=0.166 E(BOND)=31.274 E(ANGL)=15.263 | | E(DIHE)=5.227 E(IMPR)=6.695 E(VDW )=43.567 E(ELEC)=80.984 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27659.521 E(kin)=3508.934 temperature=126.975 | | Etotal =-31168.455 grad(E)=17.850 E(BOND)=1962.151 E(ANGL)=1063.716 | | E(DIHE)=3895.514 E(IMPR)=265.234 E(VDW )=2713.072 E(ELEC)=-41134.462 | | E(HARM)=0.000 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=50.356 | | 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 100 steps ----------------------- | E(kin)+E(total)=249.296 E(kin)=59.563 temperature=2.155 | | Etotal =201.028 grad(E)=0.350 E(BOND)=38.681 E(ANGL)=39.905 | | E(DIHE)=5.829 E(IMPR)=10.620 E(VDW )=87.857 E(ELEC)=210.413 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27883.699 E(kin)=3478.705 temperature=125.881 | | Etotal =-31362.404 grad(E)=17.412 E(BOND)=1927.519 E(ANGL)=1049.348 | | E(DIHE)=3907.737 E(IMPR)=245.126 E(VDW )=2667.220 E(ELEC)=-41229.229 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=48.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27907.106 E(kin)=3454.170 temperature=124.993 | | Etotal =-31361.276 grad(E)=17.541 E(BOND)=1929.868 E(ANGL)=1042.914 | | E(DIHE)=3901.601 E(IMPR)=250.814 E(VDW )=2736.867 E(ELEC)=-41288.867 | | E(HARM)=0.000 E(CDIH)=16.123 E(NCS )=0.000 E(NOE )=49.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.046 E(kin)=22.686 temperature=0.821 | | Etotal =23.694 grad(E)=0.099 E(BOND)=28.811 E(ANGL)=11.166 | | E(DIHE)=4.157 E(IMPR)=7.440 E(VDW )=30.612 E(ELEC)=42.238 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=2.706 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27742.049 E(kin)=3490.679 temperature=126.314 | | Etotal =-31232.728 grad(E)=17.747 E(BOND)=1951.390 E(ANGL)=1056.782 | | E(DIHE)=3897.543 E(IMPR)=260.427 E(VDW )=2721.004 E(ELEC)=-41185.930 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=50.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.723 E(kin)=56.597 temperature=2.048 | | Etotal =188.125 grad(E)=0.326 E(BOND)=38.804 E(ANGL)=34.631 | | E(DIHE)=6.053 E(IMPR)=11.826 E(VDW )=74.727 E(ELEC)=188.171 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27873.254 E(kin)=3460.084 temperature=125.207 | | Etotal =-31333.338 grad(E)=17.599 E(BOND)=1911.647 E(ANGL)=1070.761 | | E(DIHE)=3890.152 E(IMPR)=255.644 E(VDW )=2683.854 E(ELEC)=-41213.852 | | E(HARM)=0.000 E(CDIH)=16.099 E(NCS )=0.000 E(NOE )=52.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27881.675 E(kin)=3452.771 temperature=124.943 | | Etotal =-31334.445 grad(E)=17.588 E(BOND)=1932.812 E(ANGL)=1051.050 | | E(DIHE)=3904.249 E(IMPR)=254.594 E(VDW )=2667.686 E(ELEC)=-41212.443 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=51.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.842 E(kin)=14.332 temperature=0.519 | | Etotal =15.665 grad(E)=0.104 E(BOND)=25.188 E(ANGL)=15.770 | | E(DIHE)=6.147 E(IMPR)=5.286 E(VDW )=16.232 E(ELEC)=23.545 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27776.956 E(kin)=3481.202 temperature=125.971 | | Etotal =-31258.158 grad(E)=17.707 E(BOND)=1946.745 E(ANGL)=1055.349 | | E(DIHE)=3899.219 E(IMPR)=258.969 E(VDW )=2707.674 E(ELEC)=-41192.558 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=50.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.104 E(kin)=52.184 temperature=1.888 | | Etotal =168.951 grad(E)=0.295 E(BOND)=36.778 E(ANGL)=31.110 | | E(DIHE)=6.735 E(IMPR)=10.874 E(VDW )=69.188 E(ELEC)=163.789 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01417 0.00971 -0.00018 ang. mom. [amu A/ps] : -62360.26712 -4944.66021 6261.58645 kin. ener. [Kcal/mol] : 0.16342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-28540.794 E(kin)=2757.607 temperature=99.787 | | Etotal =-31298.401 grad(E)=17.724 E(BOND)=1911.647 E(ANGL)=1105.698 | | E(DIHE)=3890.152 E(IMPR)=255.644 E(VDW )=2683.854 E(ELEC)=-41213.852 | | E(HARM)=0.000 E(CDIH)=16.099 E(NCS )=0.000 E(NOE )=52.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29295.788 E(kin)=2802.516 temperature=101.412 | | Etotal =-32098.304 grad(E)=15.871 E(BOND)=1782.106 E(ANGL)=937.764 | | E(DIHE)=3899.181 E(IMPR)=216.528 E(VDW )=2679.086 E(ELEC)=-41678.211 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=44.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29010.801 E(kin)=2855.647 temperature=103.335 | | Etotal =-31866.448 grad(E)=16.327 E(BOND)=1801.775 E(ANGL)=952.059 | | E(DIHE)=3898.973 E(IMPR)=231.609 E(VDW )=2664.629 E(ELEC)=-41481.644 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=49.995 | | 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)=232.856 E(kin)=48.669 temperature=1.761 | | Etotal =194.997 grad(E)=0.353 E(BOND)=39.355 E(ANGL)=31.177 | | E(DIHE)=4.242 E(IMPR)=6.696 E(VDW )=17.067 E(ELEC)=131.663 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=2.649 | | 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 1243104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29449.540 E(kin)=2754.445 temperature=99.673 | | Etotal =-32203.984 grad(E)=15.720 E(BOND)=1792.042 E(ANGL)=904.429 | | E(DIHE)=3892.644 E(IMPR)=231.661 E(VDW )=2904.018 E(ELEC)=-41999.852 | | E(HARM)=0.000 E(CDIH)=18.402 E(NCS )=0.000 E(NOE )=52.672 | | 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)=-29382.625 E(kin)=2781.077 temperature=100.636 | | Etotal =-32163.702 grad(E)=15.807 E(BOND)=1769.852 E(ANGL)=911.395 | | E(DIHE)=3892.085 E(IMPR)=227.698 E(VDW )=2829.130 E(ELEC)=-41858.908 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=49.625 | | 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)=41.839 E(kin)=22.367 temperature=0.809 | | Etotal =43.043 grad(E)=0.161 E(BOND)=30.345 E(ANGL)=12.797 | | E(DIHE)=2.934 E(IMPR)=5.763 E(VDW )=58.786 E(ELEC)=86.527 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29196.713 E(kin)=2818.362 temperature=101.986 | | Etotal =-32015.075 grad(E)=16.067 E(BOND)=1785.813 E(ANGL)=931.727 | | E(DIHE)=3895.529 E(IMPR)=229.653 E(VDW )=2746.879 E(ELEC)=-41670.276 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=49.810 | | 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 100 steps ----------------------- | E(kin)+E(total)=250.099 E(kin)=53.148 temperature=1.923 | | Etotal =205.008 grad(E)=0.378 E(BOND)=38.595 E(ANGL)=31.326 | | E(DIHE)=5.016 E(IMPR)=6.546 E(VDW )=92.945 E(ELEC)=219.073 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29427.189 E(kin)=2773.732 temperature=100.371 | | Etotal =-32200.921 grad(E)=15.750 E(BOND)=1779.707 E(ANGL)=874.911 | | E(DIHE)=3879.100 E(IMPR)=233.974 E(VDW )=2870.915 E(ELEC)=-41905.998 | | E(HARM)=0.000 E(CDIH)=18.143 E(NCS )=0.000 E(NOE )=48.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29442.711 E(kin)=2761.284 temperature=99.920 | | Etotal =-32203.995 grad(E)=15.727 E(BOND)=1772.182 E(ANGL)=895.412 | | E(DIHE)=3893.408 E(IMPR)=229.072 E(VDW )=2890.670 E(ELEC)=-41946.123 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=47.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.888 E(kin)=20.537 temperature=0.743 | | Etotal =24.062 grad(E)=0.124 E(BOND)=28.889 E(ANGL)=12.374 | | E(DIHE)=5.334 E(IMPR)=5.530 E(VDW )=19.139 E(ELEC)=42.913 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=2.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29278.712 E(kin)=2799.336 temperature=101.297 | | Etotal =-32078.048 grad(E)=15.953 E(BOND)=1781.269 E(ANGL)=919.622 | | E(DIHE)=3894.822 E(IMPR)=229.460 E(VDW )=2794.810 E(ELEC)=-41762.225 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=48.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.972 E(kin)=52.418 temperature=1.897 | | Etotal =190.113 grad(E)=0.355 E(BOND)=36.229 E(ANGL)=31.596 | | E(DIHE)=5.221 E(IMPR)=6.232 E(VDW )=102.352 E(ELEC)=222.528 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=2.820 | | 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 1246196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29430.892 E(kin)=2754.633 temperature=99.680 | | Etotal =-32185.525 grad(E)=15.854 E(BOND)=1787.516 E(ANGL)=890.235 | | E(DIHE)=3882.085 E(IMPR)=226.691 E(VDW )=2869.930 E(ELEC)=-41904.894 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=48.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29422.780 E(kin)=2763.815 temperature=100.012 | | Etotal =-32186.595 grad(E)=15.750 E(BOND)=1771.496 E(ANGL)=906.553 | | E(DIHE)=3882.352 E(IMPR)=234.010 E(VDW )=2864.361 E(ELEC)=-41908.934 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=49.491 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.177 E(kin)=15.710 temperature=0.568 | | Etotal =17.391 grad(E)=0.110 E(BOND)=26.405 E(ANGL)=10.696 | | E(DIHE)=3.061 E(IMPR)=8.871 E(VDW )=12.463 E(ELEC)=26.654 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=3.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29314.729 E(kin)=2790.456 temperature=100.976 | | Etotal =-32105.185 grad(E)=15.902 E(BOND)=1778.826 E(ANGL)=916.355 | | E(DIHE)=3891.704 E(IMPR)=230.597 E(VDW )=2812.197 E(ELEC)=-41798.902 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=49.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.889 E(kin)=48.570 temperature=1.758 | | Etotal =171.441 grad(E)=0.325 E(BOND)=34.302 E(ANGL)=28.449 | | E(DIHE)=7.207 E(IMPR)=7.258 E(VDW )=93.823 E(ELEC)=203.352 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=2.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.01811 -0.02451 0.00405 ang. mom. [amu A/ps] : 9754.35754 -25226.75738 274198.88593 kin. ener. [Kcal/mol] : 0.52359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-30092.442 E(kin)=2093.083 temperature=75.741 | | Etotal =-32185.525 grad(E)=15.854 E(BOND)=1787.516 E(ANGL)=890.235 | | E(DIHE)=3882.085 E(IMPR)=226.691 E(VDW )=2869.930 E(ELEC)=-41904.894 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=48.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1248348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30840.551 E(kin)=2100.335 temperature=76.003 | | Etotal =-32940.886 grad(E)=13.961 E(BOND)=1646.986 E(ANGL)=773.718 | | E(DIHE)=3871.003 E(IMPR)=203.480 E(VDW )=2898.741 E(ELEC)=-42395.236 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=45.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30557.372 E(kin)=2163.649 temperature=78.294 | | Etotal =-32721.021 grad(E)=14.316 E(BOND)=1637.636 E(ANGL)=804.609 | | E(DIHE)=3878.242 E(IMPR)=211.129 E(VDW )=2849.519 E(ELEC)=-42161.475 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=44.844 | | 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)=225.855 E(kin)=47.435 temperature=1.716 | | Etotal =189.213 grad(E)=0.428 E(BOND)=41.310 E(ANGL)=27.216 | | E(DIHE)=5.401 E(IMPR)=5.687 E(VDW )=36.582 E(ELEC)=161.715 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=1.078 | | 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 1248586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30977.974 E(kin)=2095.697 temperature=75.835 | | Etotal =-33073.671 grad(E)=13.465 E(BOND)=1661.627 E(ANGL)=751.895 | | E(DIHE)=3883.771 E(IMPR)=188.501 E(VDW )=3080.406 E(ELEC)=-42705.151 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=48.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30913.575 E(kin)=2088.710 temperature=75.582 | | Etotal =-33002.285 grad(E)=13.741 E(BOND)=1610.417 E(ANGL)=763.951 | | E(DIHE)=3881.550 E(IMPR)=197.088 E(VDW )=3028.803 E(ELEC)=-42544.132 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=46.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.427 E(kin)=18.623 temperature=0.674 | | Etotal =40.474 grad(E)=0.205 E(BOND)=28.725 E(ANGL)=15.120 | | E(DIHE)=4.663 E(IMPR)=3.849 E(VDW )=66.910 E(ELEC)=107.050 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30735.473 E(kin)=2126.180 temperature=76.938 | | Etotal =-32861.653 grad(E)=14.029 E(BOND)=1624.026 E(ANGL)=784.280 | | E(DIHE)=3879.896 E(IMPR)=204.108 E(VDW )=2939.161 E(ELEC)=-42352.804 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=45.494 | | 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 100 steps ----------------------- | E(kin)+E(total)=240.601 E(kin)=51.985 temperature=1.881 | | Etotal =196.207 grad(E)=0.442 E(BOND)=38.092 E(ANGL)=29.965 | | E(DIHE)=5.309 E(IMPR)=8.536 E(VDW )=104.610 E(ELEC)=235.399 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=2.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30960.400 E(kin)=2093.455 temperature=75.754 | | Etotal =-33053.855 grad(E)=13.487 E(BOND)=1621.526 E(ANGL)=754.221 | | E(DIHE)=3888.143 E(IMPR)=195.129 E(VDW )=2936.547 E(ELEC)=-42509.336 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=46.740 | | 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)=-30984.604 E(kin)=2070.393 temperature=74.920 | | Etotal =-33054.997 grad(E)=13.620 E(BOND)=1601.884 E(ANGL)=760.417 | | E(DIHE)=3885.470 E(IMPR)=193.796 E(VDW )=3037.623 E(ELEC)=-42595.683 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=47.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.619 E(kin)=15.244 temperature=0.552 | | Etotal =21.315 grad(E)=0.135 E(BOND)=29.300 E(ANGL)=10.687 | | E(DIHE)=4.326 E(IMPR)=4.459 E(VDW )=40.174 E(ELEC)=56.047 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.996 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-30818.517 E(kin)=2107.584 temperature=76.265 | | Etotal =-32926.101 grad(E)=13.893 E(BOND)=1616.646 E(ANGL)=776.326 | | E(DIHE)=3881.754 E(IMPR)=200.671 E(VDW )=2971.982 E(ELEC)=-42433.763 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=46.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.013 E(kin)=50.702 temperature=1.835 | | Etotal =184.725 grad(E)=0.416 E(BOND)=36.912 E(ANGL)=27.627 | | E(DIHE)=5.651 E(IMPR)=8.879 E(VDW )=99.939 E(ELEC)=226.048 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30944.067 E(kin)=2066.303 temperature=74.772 | | Etotal =-33010.370 grad(E)=13.781 E(BOND)=1610.147 E(ANGL)=795.209 | | E(DIHE)=3883.139 E(IMPR)=185.779 E(VDW )=2840.999 E(ELEC)=-42387.463 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=48.795 | | 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)=-30961.076 E(kin)=2070.478 temperature=74.923 | | Etotal =-33031.554 grad(E)=13.679 E(BOND)=1593.561 E(ANGL)=772.369 | | E(DIHE)=3888.945 E(IMPR)=194.109 E(VDW )=2860.203 E(ELEC)=-42400.321 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=45.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.656 E(kin)=10.792 temperature=0.391 | | Etotal =14.044 grad(E)=0.094 E(BOND)=26.575 E(ANGL)=8.735 | | E(DIHE)=2.357 E(IMPR)=4.570 E(VDW )=32.192 E(ELEC)=38.582 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30854.157 E(kin)=2098.307 temperature=75.930 | | Etotal =-32952.464 grad(E)=13.839 E(BOND)=1610.875 E(ANGL)=775.337 | | E(DIHE)=3883.552 E(IMPR)=199.030 E(VDW )=2944.037 E(ELEC)=-42425.403 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=46.104 | | 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 200 steps ----------------------- | E(kin)+E(total)=207.751 E(kin)=47.067 temperature=1.703 | | Etotal =166.514 grad(E)=0.375 E(BOND)=36.032 E(ANGL)=24.381 | | E(DIHE)=5.919 E(IMPR)=8.510 E(VDW )=100.462 E(ELEC)=197.244 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=2.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : 0.00345 -0.00719 0.00652 ang. mom. [amu A/ps] : 58413.72180 62581.72178 29160.03882 kin. ener. [Kcal/mol] : 0.05875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-31617.641 E(kin)=1392.729 temperature=50.398 | | Etotal =-33010.370 grad(E)=13.781 E(BOND)=1610.147 E(ANGL)=795.209 | | E(DIHE)=3883.139 E(IMPR)=185.779 E(VDW )=2840.999 E(ELEC)=-42387.463 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=48.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32371.560 E(kin)=1413.765 temperature=51.159 | | Etotal =-33785.325 grad(E)=11.271 E(BOND)=1468.465 E(ANGL)=645.485 | | E(DIHE)=3871.956 E(IMPR)=171.536 E(VDW )=2995.835 E(ELEC)=-42994.660 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=43.667 | | 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)=-32088.060 E(kin)=1473.622 temperature=53.325 | | Etotal =-33561.682 grad(E)=11.802 E(BOND)=1467.819 E(ANGL)=660.640 | | E(DIHE)=3881.834 E(IMPR)=172.484 E(VDW )=2861.754 E(ELEC)=-42663.460 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=44.068 | | 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)=230.155 E(kin)=48.733 temperature=1.763 | | Etotal =193.191 grad(E)=0.545 E(BOND)=40.868 E(ANGL)=32.327 | | E(DIHE)=6.682 E(IMPR)=3.528 E(VDW )=53.238 E(ELEC)=187.720 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32491.349 E(kin)=1381.098 temperature=49.977 | | Etotal =-33872.446 grad(E)=11.007 E(BOND)=1489.819 E(ANGL)=609.922 | | E(DIHE)=3875.053 E(IMPR)=165.143 E(VDW )=3171.886 E(ELEC)=-43244.777 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32447.210 E(kin)=1395.278 temperature=50.490 | | Etotal =-33842.489 grad(E)=11.128 E(BOND)=1446.741 E(ANGL)=616.864 | | E(DIHE)=3874.683 E(IMPR)=166.427 E(VDW )=3121.976 E(ELEC)=-43126.882 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=44.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.598 E(kin)=19.215 temperature=0.695 | | Etotal =33.178 grad(E)=0.230 E(BOND)=34.173 E(ANGL)=13.362 | | E(DIHE)=2.188 E(IMPR)=3.859 E(VDW )=52.007 E(ELEC)=83.906 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=2.818 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32267.635 E(kin)=1434.450 temperature=51.907 | | Etotal =-33702.085 grad(E)=11.465 E(BOND)=1457.280 E(ANGL)=638.752 | | E(DIHE)=3878.258 E(IMPR)=169.455 E(VDW )=2991.865 E(ELEC)=-42895.171 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=44.193 | | 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 100 steps ----------------------- | E(kin)+E(total)=243.510 E(kin)=53.912 temperature=1.951 | | Etotal =197.294 grad(E)=0.537 E(BOND)=39.116 E(ANGL)=33.029 | | E(DIHE)=6.124 E(IMPR)=4.779 E(VDW )=140.351 E(ELEC)=273.550 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32467.418 E(kin)=1399.024 temperature=50.625 | | Etotal =-33866.442 grad(E)=10.955 E(BOND)=1439.920 E(ANGL)=618.515 | | E(DIHE)=3863.996 E(IMPR)=160.368 E(VDW )=3097.033 E(ELEC)=-43105.763 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=45.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32486.825 E(kin)=1379.276 temperature=49.911 | | Etotal =-33866.101 grad(E)=11.057 E(BOND)=1443.052 E(ANGL)=614.855 | | E(DIHE)=3872.295 E(IMPR)=163.630 E(VDW )=3150.652 E(ELEC)=-43167.318 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=43.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.444 E(kin)=13.656 temperature=0.494 | | Etotal =17.062 grad(E)=0.123 E(BOND)=31.616 E(ANGL)=8.261 | | E(DIHE)=4.473 E(IMPR)=3.228 E(VDW )=23.746 E(ELEC)=38.382 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32340.698 E(kin)=1416.059 temperature=51.242 | | Etotal =-33756.757 grad(E)=11.329 E(BOND)=1452.537 E(ANGL)=630.786 | | E(DIHE)=3876.270 E(IMPR)=167.514 E(VDW )=3044.794 E(ELEC)=-42985.887 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=43.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=224.138 E(kin)=51.733 temperature=1.872 | | Etotal =178.955 grad(E)=0.484 E(BOND)=37.393 E(ANGL)=29.613 | | E(DIHE)=6.291 E(IMPR)=5.123 E(VDW )=137.561 E(ELEC)=258.526 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1255255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32414.272 E(kin)=1355.978 temperature=49.068 | | Etotal =-33770.250 grad(E)=11.376 E(BOND)=1448.873 E(ANGL)=628.219 | | E(DIHE)=3866.737 E(IMPR)=172.303 E(VDW )=3053.854 E(ELEC)=-42998.713 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=46.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32443.953 E(kin)=1374.681 temperature=49.744 | | Etotal =-33818.634 grad(E)=11.137 E(BOND)=1442.194 E(ANGL)=621.994 | | E(DIHE)=3865.668 E(IMPR)=167.808 E(VDW )=3037.550 E(ELEC)=-43010.646 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=43.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.804 E(kin)=10.178 temperature=0.368 | | Etotal =21.098 grad(E)=0.088 E(BOND)=32.745 E(ANGL)=7.408 | | E(DIHE)=1.761 E(IMPR)=4.152 E(VDW )=24.708 E(ELEC)=42.889 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=2.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32366.512 E(kin)=1405.714 temperature=50.867 | | Etotal =-33772.226 grad(E)=11.281 E(BOND)=1449.951 E(ANGL)=628.588 | | E(DIHE)=3873.620 E(IMPR)=167.587 E(VDW )=3042.983 E(ELEC)=-42992.076 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=43.880 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.390 E(kin)=48.520 temperature=1.756 | | Etotal =157.632 grad(E)=0.430 E(BOND)=36.562 E(ANGL)=26.190 | | E(DIHE)=7.179 E(IMPR)=4.900 E(VDW )=119.812 E(ELEC)=225.171 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.287 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/ps] : -0.00604 0.00012 0.00222 ang. mom. [amu A/ps] : -16630.71311 45086.71085 -24529.35939 kin. ener. [Kcal/mol] : 0.02295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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)=-33075.707 E(kin)=694.543 temperature=25.133 | | Etotal =-33770.250 grad(E)=11.376 E(BOND)=1448.873 E(ANGL)=628.219 | | E(DIHE)=3866.737 E(IMPR)=172.303 E(VDW )=3053.854 E(ELEC)=-42998.713 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=46.392 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33851.199 E(kin)=720.994 temperature=26.090 | | Etotal =-34572.193 grad(E)=7.858 E(BOND)=1282.979 E(ANGL)=489.843 | | E(DIHE)=3855.439 E(IMPR)=132.024 E(VDW )=3137.800 E(ELEC)=-43525.039 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=42.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33566.224 E(kin)=785.422 temperature=28.421 | | Etotal =-34351.646 grad(E)=8.572 E(BOND)=1307.902 E(ANGL)=516.264 | | E(DIHE)=3859.548 E(IMPR)=142.209 E(VDW )=3055.398 E(ELEC)=-43288.890 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=43.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.549 E(kin)=51.623 temperature=1.868 | | Etotal =195.507 grad(E)=0.737 E(BOND)=29.872 E(ANGL)=31.189 | | E(DIHE)=3.457 E(IMPR)=7.612 E(VDW )=38.703 E(ELEC)=163.283 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=2.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1257697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33955.312 E(kin)=695.794 temperature=25.178 | | Etotal =-34651.106 grad(E)=7.456 E(BOND)=1307.170 E(ANGL)=468.528 | | E(DIHE)=3862.120 E(IMPR)=133.660 E(VDW )=3279.954 E(ELEC)=-43755.415 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=38.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33911.687 E(kin)=702.806 temperature=25.432 | | Etotal =-34614.493 grad(E)=7.683 E(BOND)=1280.696 E(ANGL)=477.750 | | E(DIHE)=3861.107 E(IMPR)=132.926 E(VDW )=3240.697 E(ELEC)=-43660.592 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=40.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.345 E(kin)=14.820 temperature=0.536 | | Etotal =28.508 grad(E)=0.277 E(BOND)=14.622 E(ANGL)=9.949 | | E(DIHE)=3.013 E(IMPR)=2.898 E(VDW )=42.455 E(ELEC)=63.834 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33738.955 E(kin)=744.114 temperature=26.927 | | Etotal =-34483.069 grad(E)=8.128 E(BOND)=1294.299 E(ANGL)=497.007 | | E(DIHE)=3860.327 E(IMPR)=137.568 E(VDW )=3148.047 E(ELEC)=-43474.741 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=42.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.222 E(kin)=56.113 temperature=2.030 | | Etotal =191.807 grad(E)=0.712 E(BOND)=27.168 E(ANGL)=30.112 | | E(DIHE)=3.335 E(IMPR)=7.397 E(VDW )=101.164 E(ELEC)=223.403 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=2.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1258743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33949.523 E(kin)=701.463 temperature=25.383 | | Etotal =-34650.987 grad(E)=7.434 E(BOND)=1278.079 E(ANGL)=472.359 | | E(DIHE)=3862.782 E(IMPR)=141.147 E(VDW )=3138.543 E(ELEC)=-43596.032 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=39.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33960.694 E(kin)=690.315 temperature=24.980 | | Etotal =-34651.009 grad(E)=7.557 E(BOND)=1276.047 E(ANGL)=471.625 | | E(DIHE)=3865.038 E(IMPR)=134.450 E(VDW )=3220.401 E(ELEC)=-43670.771 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=39.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.981 E(kin)=9.862 temperature=0.357 | | Etotal =10.978 grad(E)=0.128 E(BOND)=13.089 E(ANGL)=7.062 | | E(DIHE)=1.839 E(IMPR)=3.017 E(VDW )=39.589 E(ELEC)=43.854 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33812.868 E(kin)=726.181 temperature=26.278 | | Etotal =-34539.049 grad(E)=7.937 E(BOND)=1288.215 E(ANGL)=488.546 | | E(DIHE)=3861.898 E(IMPR)=136.528 E(VDW )=3172.165 E(ELEC)=-43540.084 | | E(HARM)=0.000 E(CDIH)=12.263 E(NCS )=0.000 E(NOE )=41.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.994 E(kin)=52.675 temperature=1.906 | | Etotal =175.597 grad(E)=0.645 E(BOND)=24.964 E(ANGL)=27.645 | | E(DIHE)=3.670 E(IMPR)=6.455 E(VDW )=92.241 E(ELEC)=206.041 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33898.692 E(kin)=680.908 temperature=24.639 | | Etotal =-34579.600 grad(E)=7.786 E(BOND)=1275.967 E(ANGL)=492.852 | | E(DIHE)=3860.242 E(IMPR)=137.978 E(VDW )=3093.483 E(ELEC)=-43494.146 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33929.058 E(kin)=684.367 temperature=24.765 | | Etotal =-34613.426 grad(E)=7.639 E(BOND)=1273.561 E(ANGL)=478.153 | | E(DIHE)=3864.501 E(IMPR)=136.401 E(VDW )=3093.976 E(ELEC)=-43513.757 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=41.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.327 E(kin)=5.699 temperature=0.206 | | Etotal =17.929 grad(E)=0.066 E(BOND)=10.856 E(ANGL)=4.879 | | E(DIHE)=1.702 E(IMPR)=2.999 E(VDW )=10.363 E(ELEC)=23.305 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33841.916 E(kin)=715.727 temperature=25.899 | | Etotal =-34557.643 grad(E)=7.863 E(BOND)=1284.551 E(ANGL)=485.948 | | E(DIHE)=3862.548 E(IMPR)=136.497 E(VDW )=3152.618 E(ELEC)=-43533.503 | | E(HARM)=0.000 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=41.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.712 E(kin)=49.163 temperature=1.779 | | Etotal =155.703 grad(E)=0.574 E(BOND)=23.176 E(ANGL)=24.483 | | E(DIHE)=3.478 E(IMPR)=5.788 E(VDW )=86.917 E(ELEC)=179.180 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68596 -5.17773 -12.51838 velocity [A/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= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34579.600 grad(E)=7.786 E(BOND)=1275.967 E(ANGL)=492.852 | | E(DIHE)=3860.242 E(IMPR)=137.978 E(VDW )=3093.483 E(ELEC)=-43494.146 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34587.310 grad(E)=7.635 E(BOND)=1272.474 E(ANGL)=489.472 | | E(DIHE)=3860.209 E(IMPR)=137.353 E(VDW )=3093.363 E(ELEC)=-43494.182 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=41.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34649.892 grad(E)=6.325 E(BOND)=1243.568 E(ANGL)=462.383 | | E(DIHE)=3859.937 E(IMPR)=132.575 E(VDW )=3092.329 E(ELEC)=-43494.512 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=41.779 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34779.942 grad(E)=4.168 E(BOND)=1169.344 E(ANGL)=415.082 | | E(DIHE)=3859.224 E(IMPR)=130.138 E(VDW )=3088.746 E(ELEC)=-43496.035 | | E(HARM)=0.000 E(CDIH)=12.082 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34817.146 grad(E)=5.902 E(BOND)=1135.945 E(ANGL)=401.987 | | E(DIHE)=3860.093 E(IMPR)=144.270 E(VDW )=3086.188 E(ELEC)=-43498.608 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=41.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-34822.412 grad(E)=4.230 E(BOND)=1141.741 E(ANGL)=404.646 | | E(DIHE)=3859.825 E(IMPR)=129.417 E(VDW )=3086.793 E(ELEC)=-43497.940 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=41.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34872.682 grad(E)=2.244 E(BOND)=1124.206 E(ANGL)=389.876 | | E(DIHE)=3860.604 E(IMPR)=118.455 E(VDW )=3083.864 E(ELEC)=-43502.340 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=40.856 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-34874.426 grad(E)=2.578 E(BOND)=1124.455 E(ANGL)=388.297 | | E(DIHE)=3860.819 E(IMPR)=119.435 E(VDW )=3083.300 E(ELEC)=-43503.326 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=40.779 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34893.136 grad(E)=2.759 E(BOND)=1119.966 E(ANGL)=383.829 | | E(DIHE)=3860.624 E(IMPR)=118.104 E(VDW )=3080.715 E(ELEC)=-43508.736 | | E(HARM)=0.000 E(CDIH)=11.825 E(NCS )=0.000 E(NOE )=40.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34893.155 grad(E)=2.673 E(BOND)=1120.013 E(ANGL)=383.903 | | E(DIHE)=3860.624 E(IMPR)=117.720 E(VDW )=3080.790 E(ELEC)=-43508.571 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=40.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34914.787 grad(E)=2.464 E(BOND)=1115.533 E(ANGL)=380.260 | | E(DIHE)=3860.534 E(IMPR)=116.066 E(VDW )=3077.260 E(ELEC)=-43516.605 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=40.285 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-34915.320 grad(E)=2.874 E(BOND)=1115.506 E(ANGL)=380.030 | | E(DIHE)=3860.535 E(IMPR)=117.881 E(VDW )=3076.655 E(ELEC)=-43518.078 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=40.241 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34941.361 grad(E)=2.264 E(BOND)=1114.073 E(ANGL)=376.157 | | E(DIHE)=3860.918 E(IMPR)=113.959 E(VDW )=3072.415 E(ELEC)=-43530.465 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=39.977 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34942.180 grad(E)=2.675 E(BOND)=1114.948 E(ANGL)=376.038 | | E(DIHE)=3861.050 E(IMPR)=115.757 E(VDW )=3071.620 E(ELEC)=-43533.075 | | E(HARM)=0.000 E(CDIH)=11.552 E(NCS )=0.000 E(NOE )=39.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-34960.223 grad(E)=2.977 E(BOND)=1116.754 E(ANGL)=371.862 | | E(DIHE)=3862.118 E(IMPR)=118.985 E(VDW )=3067.548 E(ELEC)=-43548.450 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=39.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-34961.176 grad(E)=2.383 E(BOND)=1115.613 E(ANGL)=372.156 | | E(DIHE)=3861.900 E(IMPR)=115.572 E(VDW )=3068.209 E(ELEC)=-43545.647 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=39.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34983.165 grad(E)=1.735 E(BOND)=1115.650 E(ANGL)=367.018 | | E(DIHE)=3861.979 E(IMPR)=112.798 E(VDW )=3065.371 E(ELEC)=-43556.827 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=39.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-34988.994 grad(E)=2.487 E(BOND)=1119.817 E(ANGL)=364.914 | | E(DIHE)=3862.194 E(IMPR)=116.062 E(VDW )=3063.428 E(ELEC)=-43566.219 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=39.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35016.543 grad(E)=2.994 E(BOND)=1122.102 E(ANGL)=361.690 | | E(DIHE)=3862.222 E(IMPR)=118.666 E(VDW )=3059.557 E(ELEC)=-43591.561 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=39.634 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35016.545 grad(E)=2.966 E(BOND)=1122.018 E(ANGL)=361.673 | | E(DIHE)=3862.220 E(IMPR)=118.510 E(VDW )=3059.582 E(ELEC)=-43591.326 | | E(HARM)=0.000 E(CDIH)=11.145 E(NCS )=0.000 E(NOE )=39.634 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-35029.363 grad(E)=4.017 E(BOND)=1129.627 E(ANGL)=364.710 | | E(DIHE)=3861.974 E(IMPR)=124.395 E(VDW )=3057.239 E(ELEC)=-43618.163 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=39.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35034.500 grad(E)=2.405 E(BOND)=1125.171 E(ANGL)=362.745 | | E(DIHE)=3862.014 E(IMPR)=115.836 E(VDW )=3057.778 E(ELEC)=-43608.836 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=39.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-35051.160 grad(E)=1.477 E(BOND)=1125.989 E(ANGL)=361.782 | | E(DIHE)=3861.506 E(IMPR)=111.998 E(VDW )=3056.775 E(ELEC)=-43619.991 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=39.833 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35054.536 grad(E)=1.862 E(BOND)=1129.333 E(ANGL)=362.352 | | E(DIHE)=3861.186 E(IMPR)=113.035 E(VDW )=3056.379 E(ELEC)=-43627.735 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=39.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35062.810 grad(E)=2.489 E(BOND)=1130.210 E(ANGL)=360.781 | | E(DIHE)=3860.785 E(IMPR)=114.684 E(VDW )=3055.836 E(ELEC)=-43636.157 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-35063.696 grad(E)=1.847 E(BOND)=1129.500 E(ANGL)=360.851 | | E(DIHE)=3860.864 E(IMPR)=112.335 E(VDW )=3055.911 E(ELEC)=-43634.163 | | E(HARM)=0.000 E(CDIH)=11.069 E(NCS )=0.000 E(NOE )=39.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35074.657 grad(E)=1.525 E(BOND)=1127.327 E(ANGL)=359.284 | | E(DIHE)=3860.701 E(IMPR)=110.159 E(VDW )=3055.689 E(ELEC)=-43638.813 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=39.900 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-35075.197 grad(E)=1.878 E(BOND)=1127.312 E(ANGL)=359.205 | | E(DIHE)=3860.669 E(IMPR)=111.002 E(VDW )=3055.691 E(ELEC)=-43640.095 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=39.893 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35089.261 grad(E)=1.664 E(BOND)=1122.771 E(ANGL)=358.244 | | E(DIHE)=3860.239 E(IMPR)=109.473 E(VDW )=3055.637 E(ELEC)=-43646.475 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=39.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35089.996 grad(E)=2.072 E(BOND)=1122.214 E(ANGL)=358.501 | | E(DIHE)=3860.142 E(IMPR)=110.882 E(VDW )=3055.741 E(ELEC)=-43648.299 | | E(HARM)=0.000 E(CDIH)=11.065 E(NCS )=0.000 E(NOE )=39.757 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-35102.160 grad(E)=2.089 E(BOND)=1118.256 E(ANGL)=360.351 | | E(DIHE)=3859.488 E(IMPR)=110.764 E(VDW )=3056.315 E(ELEC)=-43658.060 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=39.585 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-35102.561 grad(E)=1.744 E(BOND)=1118.351 E(ANGL)=359.778 | | E(DIHE)=3859.576 E(IMPR)=109.440 E(VDW )=3056.154 E(ELEC)=-43656.585 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=39.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35112.674 grad(E)=1.207 E(BOND)=1115.913 E(ANGL)=359.590 | | E(DIHE)=3859.146 E(IMPR)=107.879 E(VDW )=3056.637 E(ELEC)=-43662.530 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=39.468 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-35112.868 grad(E)=1.371 E(BOND)=1115.938 E(ANGL)=359.767 | | E(DIHE)=3859.089 E(IMPR)=108.359 E(VDW )=3056.754 E(ELEC)=-43663.472 | | E(HARM)=0.000 E(CDIH)=11.249 E(NCS )=0.000 E(NOE )=39.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-35121.009 grad(E)=1.194 E(BOND)=1114.253 E(ANGL)=358.713 | | E(DIHE)=3859.009 E(IMPR)=107.506 E(VDW )=3057.235 E(ELEC)=-43668.145 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=39.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35121.687 grad(E)=1.566 E(BOND)=1114.279 E(ANGL)=358.742 | | E(DIHE)=3858.997 E(IMPR)=108.407 E(VDW )=3057.483 E(ELEC)=-43669.933 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=39.286 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-35128.148 grad(E)=2.353 E(BOND)=1114.036 E(ANGL)=358.126 | | E(DIHE)=3858.875 E(IMPR)=110.765 E(VDW )=3058.923 E(ELEC)=-43679.000 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=39.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-35128.646 grad(E)=1.827 E(BOND)=1113.826 E(ANGL)=358.083 | | E(DIHE)=3858.892 E(IMPR)=108.906 E(VDW )=3058.579 E(ELEC)=-43677.092 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=39.162 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-35138.629 grad(E)=1.198 E(BOND)=1114.509 E(ANGL)=357.618 | | E(DIHE)=3858.407 E(IMPR)=107.374 E(VDW )=3059.887 E(ELEC)=-43686.567 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=39.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35140.954 grad(E)=1.586 E(BOND)=1116.643 E(ANGL)=358.294 | | E(DIHE)=3858.069 E(IMPR)=108.555 E(VDW )=3061.111 E(ELEC)=-43693.814 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=38.968 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-35148.629 grad(E)=2.073 E(BOND)=1119.941 E(ANGL)=357.969 | | E(DIHE)=3857.616 E(IMPR)=111.460 E(VDW )=3063.445 E(ELEC)=-43709.187 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=38.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-35148.863 grad(E)=1.754 E(BOND)=1119.220 E(ANGL)=357.877 | | E(DIHE)=3857.674 E(IMPR)=110.119 E(VDW )=3063.065 E(ELEC)=-43706.936 | | E(HARM)=0.000 E(CDIH)=11.293 E(NCS )=0.000 E(NOE )=38.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35157.639 grad(E)=1.322 E(BOND)=1121.866 E(ANGL)=357.496 | | E(DIHE)=3857.966 E(IMPR)=108.825 E(VDW )=3065.501 E(ELEC)=-43719.224 | | E(HARM)=0.000 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=38.663 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35157.746 grad(E)=1.469 E(BOND)=1122.450 E(ANGL)=357.597 | | E(DIHE)=3858.008 E(IMPR)=109.177 E(VDW )=3065.834 E(ELEC)=-43720.731 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=38.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35164.781 grad(E)=1.277 E(BOND)=1122.841 E(ANGL)=356.735 | | E(DIHE)=3858.209 E(IMPR)=108.098 E(VDW )=3068.106 E(ELEC)=-43728.215 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=38.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35164.899 grad(E)=1.449 E(BOND)=1123.089 E(ANGL)=356.727 | | E(DIHE)=3858.246 E(IMPR)=108.496 E(VDW )=3068.466 E(ELEC)=-43729.313 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=38.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35171.399 grad(E)=1.471 E(BOND)=1123.091 E(ANGL)=355.285 | | E(DIHE)=3858.137 E(IMPR)=108.631 E(VDW )=3071.407 E(ELEC)=-43737.228 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=38.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35171.427 grad(E)=1.378 E(BOND)=1122.991 E(ANGL)=355.315 | | E(DIHE)=3858.142 E(IMPR)=108.375 E(VDW )=3071.215 E(ELEC)=-43736.744 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35177.871 grad(E)=1.079 E(BOND)=1123.564 E(ANGL)=354.215 | | E(DIHE)=3857.951 E(IMPR)=107.417 E(VDW )=3073.990 E(ELEC)=-43744.459 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=38.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35177.926 grad(E)=1.180 E(BOND)=1123.765 E(ANGL)=354.195 | | E(DIHE)=3857.937 E(IMPR)=107.649 E(VDW )=3074.287 E(ELEC)=-43745.236 | | E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=38.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35183.528 grad(E)=1.239 E(BOND)=1123.847 E(ANGL)=353.863 | | E(DIHE)=3857.762 E(IMPR)=107.945 E(VDW )=3076.786 E(ELEC)=-43753.233 | | E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=38.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-35183.704 grad(E)=1.481 E(BOND)=1124.107 E(ANGL)=353.960 | | E(DIHE)=3857.731 E(IMPR)=108.559 E(VDW )=3077.341 E(ELEC)=-43754.921 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=38.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35188.493 grad(E)=1.512 E(BOND)=1123.931 E(ANGL)=354.316 | | E(DIHE)=3857.477 E(IMPR)=109.358 E(VDW )=3080.752 E(ELEC)=-43763.778 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=38.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35188.637 grad(E)=1.273 E(BOND)=1123.812 E(ANGL)=354.165 | | E(DIHE)=3857.509 E(IMPR)=108.673 E(VDW )=3080.235 E(ELEC)=-43762.489 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=38.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35193.944 grad(E)=0.891 E(BOND)=1121.342 E(ANGL)=353.478 | | E(DIHE)=3857.419 E(IMPR)=107.894 E(VDW )=3082.671 E(ELEC)=-43766.217 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=38.594 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35195.323 grad(E)=1.242 E(BOND)=1120.203 E(ANGL)=353.491 | | E(DIHE)=3857.366 E(IMPR)=108.585 E(VDW )=3084.796 E(ELEC)=-43769.303 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=38.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35197.725 grad(E)=2.017 E(BOND)=1117.405 E(ANGL)=352.945 | | E(DIHE)=3857.267 E(IMPR)=110.568 E(VDW )=3089.679 E(ELEC)=-43775.389 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=38.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35199.246 grad(E)=1.148 E(BOND)=1118.048 E(ANGL)=352.870 | | E(DIHE)=3857.291 E(IMPR)=108.171 E(VDW )=3087.758 E(ELEC)=-43773.061 | | E(HARM)=0.000 E(CDIH)=10.960 E(NCS )=0.000 E(NOE )=38.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35203.294 grad(E)=0.823 E(BOND)=1117.013 E(ANGL)=352.285 | | E(DIHE)=3857.056 E(IMPR)=107.911 E(VDW )=3090.332 E(ELEC)=-43777.683 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35203.479 grad(E)=0.994 E(BOND)=1116.967 E(ANGL)=352.287 | | E(DIHE)=3857.000 E(IMPR)=108.292 E(VDW )=3091.030 E(ELEC)=-43778.900 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35207.253 grad(E)=0.890 E(BOND)=1118.078 E(ANGL)=352.432 | | E(DIHE)=3856.913 E(IMPR)=107.922 E(VDW )=3093.741 E(ELEC)=-43786.039 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=38.789 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-35207.393 grad(E)=1.072 E(BOND)=1118.522 E(ANGL)=352.582 | | E(DIHE)=3856.900 E(IMPR)=108.232 E(VDW )=3094.386 E(ELEC)=-43787.696 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=38.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35211.351 grad(E)=1.096 E(BOND)=1120.974 E(ANGL)=352.503 | | E(DIHE)=3856.980 E(IMPR)=107.882 E(VDW )=3098.153 E(ELEC)=-43797.589 | | E(HARM)=0.000 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=38.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35211.352 grad(E)=1.108 E(BOND)=1121.013 E(ANGL)=352.509 | | E(DIHE)=3856.981 E(IMPR)=107.905 E(VDW )=3098.198 E(ELEC)=-43797.705 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=38.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35216.109 grad(E)=0.840 E(BOND)=1122.956 E(ANGL)=351.270 | | E(DIHE)=3856.882 E(IMPR)=107.374 E(VDW )=3102.440 E(ELEC)=-43806.999 | | E(HARM)=0.000 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=38.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35216.310 grad(E)=1.014 E(BOND)=1123.721 E(ANGL)=351.149 | | E(DIHE)=3856.870 E(IMPR)=107.695 E(VDW )=3103.541 E(ELEC)=-43809.334 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=38.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35219.665 grad(E)=1.421 E(BOND)=1124.165 E(ANGL)=349.967 | | E(DIHE)=3856.513 E(IMPR)=108.832 E(VDW )=3108.395 E(ELEC)=-43817.507 | | E(HARM)=0.000 E(CDIH)=11.313 E(NCS )=0.000 E(NOE )=38.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-35219.792 grad(E)=1.182 E(BOND)=1123.947 E(ANGL)=350.065 | | E(DIHE)=3856.566 E(IMPR)=108.253 E(VDW )=3107.600 E(ELEC)=-43816.199 | | E(HARM)=0.000 E(CDIH)=11.304 E(NCS )=0.000 E(NOE )=38.672 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35222.911 grad(E)=1.015 E(BOND)=1124.531 E(ANGL)=349.965 | | E(DIHE)=3856.350 E(IMPR)=107.914 E(VDW )=3111.915 E(ELEC)=-43823.308 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=38.593 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35222.945 grad(E)=0.912 E(BOND)=1124.405 E(ANGL)=349.932 | | E(DIHE)=3856.368 E(IMPR)=107.747 E(VDW )=3111.499 E(ELEC)=-43822.638 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=38.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35225.845 grad(E)=0.677 E(BOND)=1124.607 E(ANGL)=349.980 | | E(DIHE)=3856.404 E(IMPR)=107.282 E(VDW )=3113.884 E(ELEC)=-43827.615 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=38.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35227.062 grad(E)=1.010 E(BOND)=1125.512 E(ANGL)=350.459 | | E(DIHE)=3856.467 E(IMPR)=107.723 E(VDW )=3116.802 E(ELEC)=-43833.534 | | E(HARM)=0.000 E(CDIH)=10.981 E(NCS )=0.000 E(NOE )=38.528 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-35229.116 grad(E)=1.620 E(BOND)=1127.007 E(ANGL)=350.700 | | E(DIHE)=3856.403 E(IMPR)=109.492 E(VDW )=3122.447 E(ELEC)=-43844.758 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=38.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35229.805 grad(E)=1.025 E(BOND)=1126.281 E(ANGL)=350.468 | | E(DIHE)=3856.417 E(IMPR)=107.967 E(VDW )=3120.530 E(ELEC)=-43841.016 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=38.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35233.085 grad(E)=0.727 E(BOND)=1126.374 E(ANGL)=350.164 | | E(DIHE)=3856.123 E(IMPR)=107.667 E(VDW )=3124.378 E(ELEC)=-43847.472 | | E(HARM)=0.000 E(CDIH)=11.264 E(NCS )=0.000 E(NOE )=38.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35233.216 grad(E)=0.869 E(BOND)=1126.573 E(ANGL)=350.199 | | E(DIHE)=3856.058 E(IMPR)=107.932 E(VDW )=3125.336 E(ELEC)=-43849.041 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=38.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35236.073 grad(E)=0.798 E(BOND)=1125.357 E(ANGL)=349.413 | | E(DIHE)=3855.815 E(IMPR)=107.844 E(VDW )=3128.996 E(ELEC)=-43853.018 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=38.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-35236.155 grad(E)=0.943 E(BOND)=1125.226 E(ANGL)=349.332 | | E(DIHE)=3855.770 E(IMPR)=108.093 E(VDW )=3129.746 E(ELEC)=-43853.817 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35238.945 grad(E)=0.895 E(BOND)=1123.720 E(ANGL)=348.945 | | E(DIHE)=3855.490 E(IMPR)=108.028 E(VDW )=3134.264 E(ELEC)=-43858.798 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35238.953 grad(E)=0.851 E(BOND)=1123.762 E(ANGL)=348.944 | | E(DIHE)=3855.502 E(IMPR)=107.947 E(VDW )=3134.043 E(ELEC)=-43858.559 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35241.784 grad(E)=0.642 E(BOND)=1123.054 E(ANGL)=349.108 | | E(DIHE)=3855.356 E(IMPR)=107.467 E(VDW )=3137.803 E(ELEC)=-43864.066 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=38.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35241.963 grad(E)=0.803 E(BOND)=1123.051 E(ANGL)=349.303 | | E(DIHE)=3855.317 E(IMPR)=107.612 E(VDW )=3139.038 E(ELEC)=-43865.840 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=38.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35243.600 grad(E)=1.338 E(BOND)=1123.545 E(ANGL)=350.269 | | E(DIHE)=3855.088 E(IMPR)=108.473 E(VDW )=3143.576 E(ELEC)=-43873.959 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=38.352 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35243.894 grad(E)=0.935 E(BOND)=1123.281 E(ANGL)=349.911 | | E(DIHE)=3855.149 E(IMPR)=107.716 E(VDW )=3142.287 E(ELEC)=-43871.681 | | E(HARM)=0.000 E(CDIH)=11.090 E(NCS )=0.000 E(NOE )=38.354 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35246.177 grad(E)=0.664 E(BOND)=1123.984 E(ANGL)=350.308 | | E(DIHE)=3855.049 E(IMPR)=107.357 E(VDW )=3145.585 E(ELEC)=-43877.688 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=38.331 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35246.254 grad(E)=0.784 E(BOND)=1124.243 E(ANGL)=350.459 | | E(DIHE)=3855.030 E(IMPR)=107.513 E(VDW )=3146.326 E(ELEC)=-43879.017 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=38.326 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35248.608 grad(E)=0.633 E(BOND)=1124.637 E(ANGL)=349.647 | | E(DIHE)=3855.086 E(IMPR)=107.194 E(VDW )=3149.195 E(ELEC)=-43883.505 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=38.269 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-35249.111 grad(E)=0.932 E(BOND)=1125.233 E(ANGL)=349.278 | | E(DIHE)=3855.138 E(IMPR)=107.564 E(VDW )=3151.303 E(ELEC)=-43886.739 | | E(HARM)=0.000 E(CDIH)=10.880 E(NCS )=0.000 E(NOE )=38.231 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-35250.963 grad(E)=1.212 E(BOND)=1126.430 E(ANGL)=348.221 | | E(DIHE)=3855.040 E(IMPR)=108.485 E(VDW )=3156.327 E(ELEC)=-43894.690 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=38.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35251.224 grad(E)=0.863 E(BOND)=1126.003 E(ANGL)=348.412 | | E(DIHE)=3855.061 E(IMPR)=107.736 E(VDW )=3155.003 E(ELEC)=-43892.625 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=38.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35253.751 grad(E)=0.581 E(BOND)=1126.592 E(ANGL)=348.119 | | E(DIHE)=3855.025 E(IMPR)=107.453 E(VDW )=3158.274 E(ELEC)=-43898.407 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=38.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35254.227 grad(E)=0.777 E(BOND)=1127.345 E(ANGL)=348.149 | | E(DIHE)=3855.012 E(IMPR)=107.796 E(VDW )=3160.479 E(ELEC)=-43902.224 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=37.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-35256.556 grad(E)=0.874 E(BOND)=1128.610 E(ANGL)=348.917 | | E(DIHE)=3855.326 E(IMPR)=107.822 E(VDW )=3165.041 E(ELEC)=-43911.121 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=37.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35256.561 grad(E)=0.836 E(BOND)=1128.534 E(ANGL)=348.868 | | E(DIHE)=3855.312 E(IMPR)=107.763 E(VDW )=3164.846 E(ELEC)=-43910.745 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=37.885 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35258.693 grad(E)=0.818 E(BOND)=1129.390 E(ANGL)=349.392 | | E(DIHE)=3855.374 E(IMPR)=108.255 E(VDW )=3169.251 E(ELEC)=-43918.997 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=37.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35258.709 grad(E)=0.750 E(BOND)=1129.278 E(ANGL)=349.325 | | E(DIHE)=3855.368 E(IMPR)=108.109 E(VDW )=3168.895 E(ELEC)=-43918.341 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=37.795 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35260.846 grad(E)=0.615 E(BOND)=1128.728 E(ANGL)=348.858 | | E(DIHE)=3855.286 E(IMPR)=108.011 E(VDW )=3172.239 E(ELEC)=-43922.678 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=37.733 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35260.977 grad(E)=0.773 E(BOND)=1128.700 E(ANGL)=348.806 | | E(DIHE)=3855.266 E(IMPR)=108.238 E(VDW )=3173.307 E(ELEC)=-43924.041 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=37.715 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-35262.771 grad(E)=1.071 E(BOND)=1127.346 E(ANGL)=348.342 | | E(DIHE)=3855.457 E(IMPR)=108.305 E(VDW )=3177.861 E(ELEC)=-43928.798 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=37.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35262.852 grad(E)=0.876 E(BOND)=1127.507 E(ANGL)=348.370 | | E(DIHE)=3855.422 E(IMPR)=108.042 E(VDW )=3177.066 E(ELEC)=-43927.979 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=37.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35265.045 grad(E)=0.620 E(BOND)=1126.612 E(ANGL)=348.186 | | E(DIHE)=3855.644 E(IMPR)=107.578 E(VDW )=3180.949 E(ELEC)=-43932.623 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=37.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-35265.110 grad(E)=0.724 E(BOND)=1126.526 E(ANGL)=348.208 | | E(DIHE)=3855.693 E(IMPR)=107.684 E(VDW )=3181.748 E(ELEC)=-43933.563 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=37.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-35266.977 grad(E)=0.677 E(BOND)=1126.473 E(ANGL)=348.228 | | E(DIHE)=3855.695 E(IMPR)=107.603 E(VDW )=3184.986 E(ELEC)=-43938.570 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=37.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-35267.061 grad(E)=0.832 E(BOND)=1126.559 E(ANGL)=348.299 | | E(DIHE)=3855.698 E(IMPR)=107.802 E(VDW )=3185.842 E(ELEC)=-43939.876 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=37.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35268.479 grad(E)=0.875 E(BOND)=1127.105 E(ANGL)=348.540 | | E(DIHE)=3855.758 E(IMPR)=107.574 E(VDW )=3189.969 E(ELEC)=-43946.155 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=37.729 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-35268.593 grad(E)=0.664 E(BOND)=1126.908 E(ANGL)=348.439 | | E(DIHE)=3855.743 E(IMPR)=107.350 E(VDW )=3189.076 E(ELEC)=-43944.810 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=37.714 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35270.087 grad(E)=0.472 E(BOND)=1126.701 E(ANGL)=348.067 | | E(DIHE)=3855.806 E(IMPR)=107.048 E(VDW )=3191.036 E(ELEC)=-43947.465 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=37.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-35270.703 grad(E)=0.666 E(BOND)=1126.836 E(ANGL)=347.864 | | E(DIHE)=3855.890 E(IMPR)=107.151 E(VDW )=3193.367 E(ELEC)=-43950.575 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=37.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35272.299 grad(E)=0.948 E(BOND)=1126.802 E(ANGL)=347.442 | | E(DIHE)=3855.672 E(IMPR)=107.548 E(VDW )=3197.651 E(ELEC)=-43956.224 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=37.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-35272.400 grad(E)=0.751 E(BOND)=1126.725 E(ANGL)=347.470 | | E(DIHE)=3855.711 E(IMPR)=107.216 E(VDW )=3196.803 E(ELEC)=-43955.120 | | E(HARM)=0.000 E(CDIH)=10.896 E(NCS )=0.000 E(NOE )=37.900 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35274.290 grad(E)=0.651 E(BOND)=1127.291 E(ANGL)=347.355 | | E(DIHE)=3855.591 E(IMPR)=107.048 E(VDW )=3200.284 E(ELEC)=-43960.788 | | E(HARM)=0.000 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=37.966 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-35274.315 grad(E)=0.728 E(BOND)=1127.417 E(ANGL)=347.374 | | E(DIHE)=3855.577 E(IMPR)=107.145 E(VDW )=3200.738 E(ELEC)=-43961.516 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=37.975 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-35276.194 grad(E)=0.706 E(BOND)=1129.075 E(ANGL)=347.661 | | E(DIHE)=3855.691 E(IMPR)=106.967 E(VDW )=3204.391 E(ELEC)=-43969.118 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=38.019 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-35276.197 grad(E)=0.738 E(BOND)=1129.172 E(ANGL)=347.686 | | E(DIHE)=3855.697 E(IMPR)=107.007 E(VDW )=3204.565 E(ELEC)=-43969.474 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=38.022 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35277.731 grad(E)=0.895 E(BOND)=1130.923 E(ANGL)=347.872 | | E(DIHE)=3855.812 E(IMPR)=107.302 E(VDW )=3208.471 E(ELEC)=-43977.333 | | E(HARM)=0.000 E(CDIH)=11.167 E(NCS )=0.000 E(NOE )=38.054 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35277.785 grad(E)=0.746 E(BOND)=1130.591 E(ANGL)=347.805 | | E(DIHE)=3855.793 E(IMPR)=107.071 E(VDW )=3207.854 E(ELEC)=-43976.106 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=38.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35279.611 grad(E)=0.578 E(BOND)=1131.110 E(ANGL)=347.829 | | E(DIHE)=3855.628 E(IMPR)=106.920 E(VDW )=3211.184 E(ELEC)=-43981.453 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=38.073 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-35279.652 grad(E)=0.667 E(BOND)=1131.270 E(ANGL)=347.876 | | E(DIHE)=3855.602 E(IMPR)=107.044 E(VDW )=3211.775 E(ELEC)=-43982.390 | | E(HARM)=0.000 E(CDIH)=11.094 E(NCS )=0.000 E(NOE )=38.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-35281.206 grad(E)=0.764 E(BOND)=1130.357 E(ANGL)=347.836 | | E(DIHE)=3855.340 E(IMPR)=107.137 E(VDW )=3214.889 E(ELEC)=-43985.881 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=38.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35281.209 grad(E)=0.799 E(BOND)=1130.330 E(ANGL)=347.844 | | E(DIHE)=3855.328 E(IMPR)=107.182 E(VDW )=3215.038 E(ELEC)=-43986.046 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=38.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35282.669 grad(E)=0.682 E(BOND)=1129.516 E(ANGL)=348.020 | | E(DIHE)=3855.202 E(IMPR)=107.007 E(VDW )=3218.283 E(ELEC)=-43989.759 | | E(HARM)=0.000 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=38.088 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-35282.675 grad(E)=0.640 E(BOND)=1129.545 E(ANGL)=347.999 | | E(DIHE)=3855.208 E(IMPR)=106.960 E(VDW )=3218.091 E(ELEC)=-43989.542 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=38.088 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35284.120 grad(E)=0.461 E(BOND)=1129.352 E(ANGL)=348.184 | | E(DIHE)=3855.300 E(IMPR)=106.656 E(VDW )=3220.085 E(ELEC)=-43992.678 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=38.073 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-35284.722 grad(E)=0.661 E(BOND)=1129.498 E(ANGL)=348.634 | | E(DIHE)=3855.420 E(IMPR)=106.714 E(VDW )=3222.472 E(ELEC)=-43996.373 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=38.057 | | 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 1262010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35286.192 grad(E)=0.949 E(BOND)=1129.752 E(ANGL)=349.364 | | E(DIHE)=3855.468 E(IMPR)=106.702 E(VDW )=3226.908 E(ELEC)=-44003.315 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=38.053 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-35286.318 grad(E)=0.726 E(BOND)=1129.602 E(ANGL)=349.142 | | E(DIHE)=3855.454 E(IMPR)=106.431 E(VDW )=3225.925 E(ELEC)=-44001.794 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=38.053 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35287.862 grad(E)=0.656 E(BOND)=1129.395 E(ANGL)=349.228 | | E(DIHE)=3855.308 E(IMPR)=106.411 E(VDW )=3229.276 E(ELEC)=-44006.510 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=38.074 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-35287.863 grad(E)=0.634 E(BOND)=1129.389 E(ANGL)=349.217 | | E(DIHE)=3855.312 E(IMPR)=106.383 E(VDW )=3229.166 E(ELEC)=-44006.358 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=38.074 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35289.214 grad(E)=0.574 E(BOND)=1128.797 E(ANGL)=348.590 | | E(DIHE)=3855.303 E(IMPR)=106.274 E(VDW )=3231.689 E(ELEC)=-44008.924 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=38.104 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-35289.242 grad(E)=0.661 E(BOND)=1128.742 E(ANGL)=348.513 | | E(DIHE)=3855.303 E(IMPR)=106.371 E(VDW )=3232.115 E(ELEC)=-44009.352 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=38.109 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35290.400 grad(E)=0.738 E(BOND)=1128.608 E(ANGL)=347.910 | | E(DIHE)=3855.278 E(IMPR)=106.371 E(VDW )=3235.027 E(ELEC)=-44012.622 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=38.151 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-35290.431 grad(E)=0.630 E(BOND)=1128.588 E(ANGL)=347.970 | | E(DIHE)=3855.280 E(IMPR)=106.251 E(VDW )=3234.622 E(ELEC)=-44012.172 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=38.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35291.793 grad(E)=0.497 E(BOND)=1129.134 E(ANGL)=347.991 | | E(DIHE)=3855.205 E(IMPR)=106.032 E(VDW )=3236.834 E(ELEC)=-44016.001 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=38.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35291.896 grad(E)=0.636 E(BOND)=1129.429 E(ANGL)=348.062 | | E(DIHE)=3855.181 E(IMPR)=106.159 E(VDW )=3237.638 E(ELEC)=-44017.375 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=38.195 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35293.014 grad(E)=0.876 E(BOND)=1130.792 E(ANGL)=348.587 | | E(DIHE)=3855.109 E(IMPR)=106.556 E(VDW )=3240.653 E(ELEC)=-44023.847 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=38.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35293.081 grad(E)=0.698 E(BOND)=1130.480 E(ANGL)=348.452 | | E(DIHE)=3855.122 E(IMPR)=106.298 E(VDW )=3240.073 E(ELEC)=-44022.613 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=38.236 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35294.490 grad(E)=0.485 E(BOND)=1131.550 E(ANGL)=348.724 | | E(DIHE)=3855.061 E(IMPR)=106.187 E(VDW )=3242.579 E(ELEC)=-44027.840 | | E(HARM)=0.000 E(CDIH)=10.980 E(NCS )=0.000 E(NOE )=38.269 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-35294.542 grad(E)=0.575 E(BOND)=1131.870 E(ANGL)=348.829 | | E(DIHE)=3855.049 E(IMPR)=106.310 E(VDW )=3243.170 E(ELEC)=-44029.057 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=38.278 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35295.936 grad(E)=0.409 E(BOND)=1132.100 E(ANGL)=348.358 | | E(DIHE)=3854.990 E(IMPR)=106.352 E(VDW )=3245.322 E(ELEC)=-44032.292 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=38.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-35296.211 grad(E)=0.564 E(BOND)=1132.481 E(ANGL)=348.184 | | E(DIHE)=3854.956 E(IMPR)=106.629 E(VDW )=3246.809 E(ELEC)=-44034.494 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=38.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-35297.371 grad(E)=0.850 E(BOND)=1132.519 E(ANGL)=347.647 | | E(DIHE)=3855.106 E(IMPR)=106.774 E(VDW )=3250.266 E(ELEC)=-44038.860 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=38.276 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35297.471 grad(E)=0.652 E(BOND)=1132.433 E(ANGL)=347.714 | | E(DIHE)=3855.071 E(IMPR)=106.533 E(VDW )=3249.501 E(ELEC)=-44037.906 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=38.277 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35298.658 grad(E)=0.608 E(BOND)=1132.564 E(ANGL)=347.603 | | E(DIHE)=3855.080 E(IMPR)=106.479 E(VDW )=3252.157 E(ELEC)=-44041.748 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=38.261 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-35298.662 grad(E)=0.574 E(BOND)=1132.541 E(ANGL)=347.599 | | E(DIHE)=3855.079 E(IMPR)=106.442 E(VDW )=3252.010 E(ELEC)=-44041.538 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=38.261 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35299.847 grad(E)=0.455 E(BOND)=1132.548 E(ANGL)=347.631 | | E(DIHE)=3854.961 E(IMPR)=106.470 E(VDW )=3253.834 E(ELEC)=-44044.511 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=38.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-35299.944 grad(E)=0.588 E(BOND)=1132.637 E(ANGL)=347.699 | | E(DIHE)=3854.919 E(IMPR)=106.672 E(VDW )=3254.529 E(ELEC)=-44045.630 | | E(HARM)=0.000 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=38.226 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-35300.975 grad(E)=0.714 E(BOND)=1132.481 E(ANGL)=347.882 | | E(DIHE)=3854.950 E(IMPR)=106.551 E(VDW )=3256.778 E(ELEC)=-44048.800 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=38.171 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-35301.016 grad(E)=0.589 E(BOND)=1132.461 E(ANGL)=347.825 | | E(DIHE)=3854.944 E(IMPR)=106.444 E(VDW )=3256.407 E(ELEC)=-44048.283 | | E(HARM)=0.000 E(CDIH)=11.007 E(NCS )=0.000 E(NOE )=38.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35302.154 grad(E)=0.524 E(BOND)=1131.886 E(ANGL)=347.510 | | E(DIHE)=3855.110 E(IMPR)=106.257 E(VDW )=3258.107 E(ELEC)=-44050.143 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-35302.158 grad(E)=0.556 E(BOND)=1131.865 E(ANGL)=347.500 | | E(DIHE)=3855.122 E(IMPR)=106.285 E(VDW )=3258.219 E(ELEC)=-44050.263 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=38.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35303.134 grad(E)=0.669 E(BOND)=1131.117 E(ANGL)=346.886 | | E(DIHE)=3855.097 E(IMPR)=106.471 E(VDW )=3259.924 E(ELEC)=-44051.708 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=38.064 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-35303.135 grad(E)=0.641 E(BOND)=1131.140 E(ANGL)=346.906 | | E(DIHE)=3855.098 E(IMPR)=106.437 E(VDW )=3259.852 E(ELEC)=-44051.648 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=38.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35304.162 grad(E)=0.483 E(BOND)=1130.799 E(ANGL)=346.649 | | E(DIHE)=3855.005 E(IMPR)=106.243 E(VDW )=3261.567 E(ELEC)=-44053.467 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=38.021 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-35304.165 grad(E)=0.507 E(BOND)=1130.792 E(ANGL)=346.642 | | E(DIHE)=3855.001 E(IMPR)=106.263 E(VDW )=3261.658 E(ELEC)=-44053.562 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=38.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35305.124 grad(E)=0.366 E(BOND)=1130.958 E(ANGL)=346.972 | | E(DIHE)=3855.021 E(IMPR)=105.991 E(VDW )=3262.684 E(ELEC)=-44055.704 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=38.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-35305.426 grad(E)=0.527 E(BOND)=1131.324 E(ANGL)=347.421 | | E(DIHE)=3855.047 E(IMPR)=105.962 E(VDW )=3263.680 E(ELEC)=-44057.749 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=37.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35305.942 grad(E)=0.976 E(BOND)=1132.171 E(ANGL)=347.758 | | E(DIHE)=3854.982 E(IMPR)=106.668 E(VDW )=3265.748 E(ELEC)=-44062.095 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=38.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-35306.219 grad(E)=0.581 E(BOND)=1131.779 E(ANGL)=347.587 | | E(DIHE)=3855.004 E(IMPR)=106.075 E(VDW )=3264.972 E(ELEC)=-44060.483 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=37.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35307.253 grad(E)=0.378 E(BOND)=1132.109 E(ANGL)=347.225 | | E(DIHE)=3854.952 E(IMPR)=106.099 E(VDW )=3266.355 E(ELEC)=-44062.866 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=38.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35307.358 grad(E)=0.479 E(BOND)=1132.357 E(ANGL)=347.132 | | E(DIHE)=3854.933 E(IMPR)=106.260 E(VDW )=3266.966 E(ELEC)=-44063.903 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=38.021 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35308.377 grad(E)=0.399 E(BOND)=1132.324 E(ANGL)=346.769 | | E(DIHE)=3854.783 E(IMPR)=106.262 E(VDW )=3268.259 E(ELEC)=-44065.674 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=38.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-35308.487 grad(E)=0.538 E(BOND)=1132.414 E(ANGL)=346.672 | | E(DIHE)=3854.717 E(IMPR)=106.420 E(VDW )=3268.852 E(ELEC)=-44066.474 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=38.063 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-35309.204 grad(E)=0.741 E(BOND)=1133.081 E(ANGL)=346.566 | | E(DIHE)=3854.599 E(IMPR)=106.761 E(VDW )=3270.726 E(ELEC)=-44069.852 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=38.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-35309.314 grad(E)=0.524 E(BOND)=1132.845 E(ANGL)=346.558 | | E(DIHE)=3854.630 E(IMPR)=106.474 E(VDW )=3270.220 E(ELEC)=-44068.952 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=38.097 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35310.241 grad(E)=0.458 E(BOND)=1133.521 E(ANGL)=346.624 | | E(DIHE)=3854.571 E(IMPR)=106.486 E(VDW )=3271.530 E(ELEC)=-44071.882 | | E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=38.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-35310.270 grad(E)=0.544 E(BOND)=1133.706 E(ANGL)=346.665 | | E(DIHE)=3854.560 E(IMPR)=106.576 E(VDW )=3271.808 E(ELEC)=-44072.497 | | E(HARM)=0.000 E(CDIH)=10.762 E(NCS )=0.000 E(NOE )=38.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35310.962 grad(E)=0.695 E(BOND)=1134.332 E(ANGL)=346.910 | | E(DIHE)=3854.366 E(IMPR)=106.680 E(VDW )=3273.343 E(ELEC)=-44075.561 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=38.228 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-35311.019 grad(E)=0.532 E(BOND)=1134.160 E(ANGL)=346.834 | | E(DIHE)=3854.408 E(IMPR)=106.518 E(VDW )=3273.007 E(ELEC)=-44074.897 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=38.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35311.927 grad(E)=0.370 E(BOND)=1133.945 E(ANGL)=346.840 | | E(DIHE)=3854.250 E(IMPR)=106.226 E(VDW )=3274.082 E(ELEC)=-44076.284 | | E(HARM)=0.000 E(CDIH)=10.734 E(NCS )=0.000 E(NOE )=38.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35312.000 grad(E)=0.467 E(BOND)=1133.936 E(ANGL)=346.886 | | E(DIHE)=3854.194 E(IMPR)=106.253 E(VDW )=3274.491 E(ELEC)=-44076.802 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35312.922 grad(E)=0.410 E(BOND)=1132.896 E(ANGL)=346.565 | | E(DIHE)=3854.161 E(IMPR)=105.979 E(VDW )=3275.574 E(ELEC)=-44077.202 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=38.354 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35312.967 grad(E)=0.506 E(BOND)=1132.669 E(ANGL)=346.515 | | E(DIHE)=3854.154 E(IMPR)=106.005 E(VDW )=3275.875 E(ELEC)=-44077.310 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=38.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-35313.546 grad(E)=0.757 E(BOND)=1131.797 E(ANGL)=346.303 | | E(DIHE)=3854.093 E(IMPR)=106.185 E(VDW )=3277.237 E(ELEC)=-44078.336 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35313.658 grad(E)=0.521 E(BOND)=1131.999 E(ANGL)=346.335 | | E(DIHE)=3854.109 E(IMPR)=105.943 E(VDW )=3276.843 E(ELEC)=-44078.044 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35314.549 grad(E)=0.354 E(BOND)=1131.872 E(ANGL)=346.359 | | E(DIHE)=3853.981 E(IMPR)=105.954 E(VDW )=3277.684 E(ELEC)=-44079.559 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=38.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-35314.632 grad(E)=0.450 E(BOND)=1131.901 E(ANGL)=346.420 | | E(DIHE)=3853.931 E(IMPR)=106.092 E(VDW )=3278.036 E(ELEC)=-44080.180 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=38.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-35315.476 grad(E)=0.459 E(BOND)=1132.245 E(ANGL)=346.626 | | E(DIHE)=3853.794 E(IMPR)=106.291 E(VDW )=3278.816 E(ELEC)=-44082.324 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=38.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35315.497 grad(E)=0.537 E(BOND)=1132.343 E(ANGL)=346.686 | | E(DIHE)=3853.769 E(IMPR)=106.398 E(VDW )=3278.963 E(ELEC)=-44082.719 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35316.111 grad(E)=0.626 E(BOND)=1132.818 E(ANGL)=346.763 | | E(DIHE)=3853.774 E(IMPR)=106.475 E(VDW )=3279.812 E(ELEC)=-44084.749 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=38.290 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35316.167 grad(E)=0.471 E(BOND)=1132.675 E(ANGL)=346.723 | | E(DIHE)=3853.772 E(IMPR)=106.329 E(VDW )=3279.618 E(ELEC)=-44084.294 | | E(HARM)=0.000 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35316.856 grad(E)=0.371 E(BOND)=1132.611 E(ANGL)=346.432 | | E(DIHE)=3853.766 E(IMPR)=106.271 E(VDW )=3280.003 E(ELEC)=-44084.935 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=38.278 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-35316.939 grad(E)=0.502 E(BOND)=1132.641 E(ANGL)=346.329 | | E(DIHE)=3853.765 E(IMPR)=106.383 E(VDW )=3280.194 E(ELEC)=-44085.245 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=38.269 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35317.613 grad(E)=0.509 E(BOND)=1132.776 E(ANGL)=346.115 | | E(DIHE)=3853.592 E(IMPR)=106.477 E(VDW )=3280.746 E(ELEC)=-44086.317 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=38.236 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35317.624 grad(E)=0.449 E(BOND)=1132.743 E(ANGL)=346.128 | | E(DIHE)=3853.611 E(IMPR)=106.413 E(VDW )=3280.683 E(ELEC)=-44086.198 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=38.239 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35318.373 grad(E)=0.317 E(BOND)=1133.114 E(ANGL)=346.318 | | E(DIHE)=3853.545 E(IMPR)=106.266 E(VDW )=3281.080 E(ELEC)=-44087.657 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=38.206 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35318.496 grad(E)=0.429 E(BOND)=1133.433 E(ANGL)=346.494 | | E(DIHE)=3853.509 E(IMPR)=106.327 E(VDW )=3281.326 E(ELEC)=-44088.529 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=38.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-35319.258 grad(E)=0.516 E(BOND)=1134.328 E(ANGL)=346.937 | | E(DIHE)=3853.557 E(IMPR)=106.363 E(VDW )=3281.874 E(ELEC)=-44091.250 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=38.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-35319.260 grad(E)=0.491 E(BOND)=1134.276 E(ANGL)=346.910 | | E(DIHE)=3853.555 E(IMPR)=106.340 E(VDW )=3281.847 E(ELEC)=-44091.121 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=38.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35319.838 grad(E)=0.564 E(BOND)=1134.829 E(ANGL)=346.924 | | E(DIHE)=3853.608 E(IMPR)=106.500 E(VDW )=3282.379 E(ELEC)=-44093.032 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=38.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-35319.874 grad(E)=0.445 E(BOND)=1134.691 E(ANGL)=346.903 | | E(DIHE)=3853.597 E(IMPR)=106.372 E(VDW )=3282.272 E(ELEC)=-44092.659 | | E(HARM)=0.000 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=38.109 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35320.581 grad(E)=0.307 E(BOND)=1134.461 E(ANGL)=346.616 | | E(DIHE)=3853.561 E(IMPR)=106.282 E(VDW )=3282.570 E(ELEC)=-44093.035 | | E(HARM)=0.000 E(CDIH)=10.858 E(NCS )=0.000 E(NOE )=38.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-35320.707 grad(E)=0.415 E(BOND)=1134.413 E(ANGL)=346.495 | | E(DIHE)=3853.541 E(IMPR)=106.372 E(VDW )=3282.765 E(ELEC)=-44093.270 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=38.104 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-35321.441 grad(E)=0.487 E(BOND)=1133.895 E(ANGL)=346.405 | | E(DIHE)=3853.539 E(IMPR)=106.342 E(VDW )=3283.036 E(ELEC)=-44093.593 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=38.120 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35321.441 grad(E)=0.497 E(BOND)=1133.888 E(ANGL)=346.406 | | E(DIHE)=3853.539 E(IMPR)=106.350 E(VDW )=3283.042 E(ELEC)=-44093.600 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=38.120 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35321.972 grad(E)=0.575 E(BOND)=1133.629 E(ANGL)=346.694 | | E(DIHE)=3853.506 E(IMPR)=106.208 E(VDW )=3283.242 E(ELEC)=-44094.185 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=38.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35322.016 grad(E)=0.437 E(BOND)=1133.656 E(ANGL)=346.613 | | E(DIHE)=3853.512 E(IMPR)=106.132 E(VDW )=3283.196 E(ELEC)=-44094.059 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=38.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35322.619 grad(E)=0.335 E(BOND)=1133.516 E(ANGL)=346.832 | | E(DIHE)=3853.454 E(IMPR)=105.956 E(VDW )=3283.294 E(ELEC)=-44094.624 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=38.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-35322.705 grad(E)=0.459 E(BOND)=1133.502 E(ANGL)=346.994 | | E(DIHE)=3853.424 E(IMPR)=105.985 E(VDW )=3283.352 E(ELEC)=-44094.932 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=38.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35323.243 grad(E)=0.527 E(BOND)=1133.190 E(ANGL)=347.220 | | E(DIHE)=3853.335 E(IMPR)=106.122 E(VDW )=3283.379 E(ELEC)=-44095.478 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=38.139 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35323.270 grad(E)=0.425 E(BOND)=1133.223 E(ANGL)=347.165 | | E(DIHE)=3853.350 E(IMPR)=106.016 E(VDW )=3283.373 E(ELEC)=-44095.381 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.440 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.748 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.288 E(NOE)= 4.147 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($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= 3.522 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.071 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.171 E(NOE)= 1.454 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.309 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.159 E(NOE)= 1.261 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.499 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.159 E(NOE)= 1.261 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.228 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 4.001 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.181 E(NOE)= 1.635 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.907 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.509 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.139 E(NOE)= 0.959 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.440 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 784 ========== set-i-atoms 118 TRP HZ3 set-j-atoms 119 ILE HN R= 5.271 NOE= 0.00 (- 0.00/+ 5.17) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.037 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.748 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.288 E(NOE)= 4.147 ========== spectrum 1 restraint 1373 ========== set-i-atoms 36 LEU HB1 36 LEU HB2 set-j-atoms 38 ARG HN R= 4.085 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 1377 ========== set-i-atoms 36 LEU HD11 36 LEU HD12 36 LEU HD13 36 LEU HD21 36 LEU HD22 36 LEU HD23 set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.592 NOE= 0.00 (- 0.00/+ 4.49) Delta= -0.102 E(NOE)= 0.519 ========== 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= 4.133 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.143 E(NOE)= 1.023 ========== spectrum 1 restraint 1529 ========== set-i-atoms 58 ARG HD1 58 ARG HD2 set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 3.688 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.500 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.859 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.129 E(NOE)= 0.831 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 18 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 18 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 18.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.195832E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 17 LEU N 17 LEU CA 17 LEU C 18 HIS N Dihedral= 159.829 Energy= 0.014 C= 1.000 Equil= 138.000 Delta= -6.829 Range= 15.000 Exponent= 2 ======================================== 17 LEU C 18 HIS N 18 HIS CA 18 HIS C Dihedral= -110.751 Energy= 0.008 C= 1.000 Equil= -128.000 Delta= -5.249 Range= 12.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 2 RMS deviation= 0.970 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.970486 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 41 C | 42 N ) 1.270 1.329 -0.059 0.869 250.000 ( 42 C | 43 N ) 1.274 1.329 -0.055 0.766 250.000 ( 52 C | 53 N ) 1.274 1.329 -0.055 0.755 250.000 ( 99 N | 99 CA ) 1.408 1.458 -0.050 0.626 250.000 ( 111 C | 112 N ) 1.274 1.329 -0.055 0.766 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192698E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 36 N | 36 CA | 36 HA ) 100.337 108.051 -7.714 0.906 50.000 ( 36 N | 36 CA | 36 C ) 116.594 111.140 5.454 2.265 250.000 ( 36 HA | 36 CA | 36 C ) 101.315 108.991 -7.676 0.897 50.000 ( 36 CA | 36 CB | 36 HB2 ) 104.147 109.283 -5.136 0.402 50.000 ( 36 CB | 36 CA | 36 C ) 115.327 110.109 5.218 2.073 250.000 ( 36 HB2 | 36 CB | 36 CG ) 103.206 109.283 -6.078 0.563 50.000 ( 42 HN | 42 N | 42 CA ) 126.118 119.237 6.882 0.721 50.000 ( 41 C | 42 N | 42 HN ) 113.582 119.249 -5.667 0.489 50.000 ( 52 CZ | 52 NH2 | 52 HH21) 125.809 119.999 5.810 0.514 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 112.485 120.002 -7.516 0.860 50.000 ( 58 CB | 58 CA | 58 C ) 104.583 110.109 -5.526 2.326 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.679 120.002 -5.323 0.431 50.000 ( 72 N | 72 CA | 72 C ) 106.105 111.140 -5.035 1.930 250.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 118.858 125.190 -6.331 0.611 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 113.364 120.002 -6.637 0.671 50.000 ( 132 HN | 132 N | 132 CA ) 111.984 119.237 -7.253 0.801 50.000 ( 132 CG | 132 CD1 | 132 HD1 ) 113.391 119.454 -6.063 0.560 50.000 ( 132 HD1 | 132 CD1 | 132 CE1 ) 125.664 119.943 5.721 0.498 50.000 ( 131 C | 132 N | 132 HN ) 124.666 119.249 5.417 0.447 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 113.799 120.002 -6.203 0.586 50.000 ( 165 N | 165 CA | 165 HA ) 101.934 108.051 -6.117 0.570 50.000 ( 165 HA | 165 CA | 165 C ) 102.903 108.991 -6.089 0.565 50.000 ( 165 CB | 165 CA | 165 C ) 114.692 109.075 5.617 2.403 250.000 ( 173 N | 173 CA | 173 C ) 105.886 111.140 -5.254 2.102 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.002 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00152 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 12 CA | 12 C | 13 N | 13 CA ) -171.453 180.000 -8.547 2.225 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -172.207 180.000 -7.793 1.850 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -172.531 180.000 -7.469 1.699 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.370 180.000 -5.630 0.966 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.352 180.000 5.648 0.972 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 169.228 180.000 10.772 3.534 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.582 180.000 6.418 1.255 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.808 180.000 -6.192 1.168 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -164.150 180.000 -15.850 7.653 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.360 180.000 8.640 2.274 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.012 180.000 -5.988 1.092 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.120 180.000 -5.880 1.053 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.767 180.000 5.233 0.834 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.679 180.000 5.321 0.862 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.940 180.000 -6.060 1.119 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.561 180.000 5.439 0.901 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 173.301 180.000 6.699 1.367 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.217 180.000 -5.783 1.019 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) -174.047 180.000 -5.953 1.080 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -172.024 180.000 -7.976 1.938 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.167 180.000 5.833 1.036 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.030 180.000 -7.970 1.935 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -169.723 180.000 -10.277 3.217 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) -174.670 180.000 -5.330 0.865 100.000 0 ( 140 CA | 140 C | 141 N | 141 CA ) -174.674 180.000 -5.326 0.864 100.000 0 ( 150 CA | 150 C | 151 N | 151 CA ) 174.912 180.000 5.088 0.788 100.000 0 ( 162 CA | 162 C | 163 N | 163 CA ) -174.403 180.000 -5.597 0.954 100.000 0 ( 167 CA | 167 C | 168 N | 168 CA ) 174.306 180.000 5.694 0.988 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.337 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.33683 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 SELRPN: 6477 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9271 SELRPN: 2794 atoms have been selected out of 9271 SELRPN: 2794 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19431 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35585.312 grad(E)=2.502 E(BOND)=1133.223 E(ANGL)=187.081 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3283.373 E(ELEC)=-44095.381 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2072 ----------------------- | Etotal =-23158.955 grad(E)=62.122 E(BOND)=5131.759 E(ANGL)=7731.135 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3496.873 E(ELEC)=-43425.114 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-35585.512 grad(E)=2.507 E(BOND)=1131.881 E(ANGL)=185.842 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3283.110 E(ELEC)=-44092.737 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-35585.839 grad(E)=2.504 E(BOND)=1132.907 E(ANGL)=186.187 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3282.777 E(ELEC)=-44094.103 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-35586.070 grad(E)=2.509 E(BOND)=1134.974 E(ANGL)=186.922 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3282.202 E(ELEC)=-44096.561 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-35586.942 grad(E)=2.505 E(BOND)=1135.482 E(ANGL)=187.003 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3280.986 E(ELEC)=-44096.806 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-35587.342 grad(E)=2.511 E(BOND)=1136.613 E(ANGL)=187.180 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3279.568 E(ELEC)=-44097.096 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-35587.580 grad(E)=2.556 E(BOND)=1128.060 E(ANGL)=183.485 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3277.278 E(ELEC)=-44082.796 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-35588.044 grad(E)=2.514 E(BOND)=1131.629 E(ANGL)=184.900 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3278.250 E(ELEC)=-44089.216 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-35588.110 grad(E)=2.521 E(BOND)=1134.789 E(ANGL)=188.994 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3277.147 E(ELEC)=-44095.433 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-35588.412 grad(E)=2.502 E(BOND)=1133.146 E(ANGL)=186.873 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3277.655 E(ELEC)=-44092.479 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-35588.538 grad(E)=2.501 E(BOND)=1133.099 E(ANGL)=186.933 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3277.498 E(ELEC)=-44092.461 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 13 ------ stepsize= 0.0031 ----------------------- | Etotal =-35589.398 grad(E)=2.505 E(BOND)=1132.826 E(ANGL)=187.524 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3276.140 E(ELEC)=-44092.281 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 14 ------ stepsize= 0.0040 ----------------------- | Etotal =-35589.797 grad(E)=2.525 E(BOND)=1132.860 E(ANGL)=188.421 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3274.524 E(ELEC)=-44091.994 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-35589.992 grad(E)=2.559 E(BOND)=1128.185 E(ANGL)=185.222 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3271.609 E(ELEC)=-44081.401 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-35590.541 grad(E)=2.511 E(BOND)=1130.185 E(ANGL)=186.310 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3272.894 E(ELEC)=-44086.322 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-35590.946 grad(E)=2.501 E(BOND)=1131.518 E(ANGL)=186.617 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3272.170 E(ELEC)=-44087.645 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35590.965 grad(E)=2.501 E(BOND)=1131.939 E(ANGL)=186.714 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3271.983 E(ELEC)=-44087.994 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-35591.128 grad(E)=2.501 E(BOND)=1133.010 E(ANGL)=186.884 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3271.630 E(ELEC)=-44089.044 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 20 ------ stepsize= 0.0031 ----------------------- | Etotal =-35591.587 grad(E)=2.515 E(BOND)=1139.895 E(ANGL)=188.091 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3269.501 E(ELEC)=-44095.467 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-35592.105 grad(E)=2.515 E(BOND)=1139.621 E(ANGL)=185.125 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3266.830 E(ELEC)=-44090.074 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35592.120 grad(E)=2.510 E(BOND)=1139.634 E(ANGL)=185.494 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3267.208 E(ELEC)=-44090.849 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-35592.736 grad(E)=2.505 E(BOND)=1137.410 E(ANGL)=185.529 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3265.530 E(ELEC)=-44087.598 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 24 ------ stepsize= 0.0011 ----------------------- | Etotal =-35593.367 grad(E)=2.506 E(BOND)=1132.498 E(ANGL)=185.749 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3261.529 E(ELEC)=-44079.536 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 25 ------ stepsize= 0.0016 ----------------------- | Etotal =-35592.471 grad(E)=2.565 E(BOND)=1133.712 E(ANGL)=190.958 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3258.098 E(ELEC)=-44081.633 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-35593.627 grad(E)=2.503 E(BOND)=1132.552 E(ANGL)=187.241 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3260.407 E(ELEC)=-44080.219 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-35593.781 grad(E)=2.503 E(BOND)=1131.066 E(ANGL)=186.522 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3259.933 E(ELEC)=-44077.695 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-35593.792 grad(E)=2.506 E(BOND)=1130.575 E(ANGL)=186.304 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3259.772 E(ELEC)=-44076.836 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-35594.099 grad(E)=2.504 E(BOND)=1130.234 E(ANGL)=186.334 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3259.287 E(ELEC)=-44076.347 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 30 ------ stepsize= 0.0022 ----------------------- | Etotal =-35594.987 grad(E)=2.515 E(BOND)=1128.730 E(ANGL)=186.677 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3256.439 E(ELEC)=-44073.226 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-35595.730 grad(E)=2.509 E(BOND)=1131.067 E(ANGL)=187.202 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3253.917 E(ELEC)=-44074.309 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0003 ----------------------- | Etotal =-35595.854 grad(E)=2.503 E(BOND)=1130.192 E(ANGL)=187.018 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3254.569 E(ELEC)=-44074.026 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-35595.830 grad(E)=2.518 E(BOND)=1131.416 E(ANGL)=186.120 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3254.040 E(ELEC)=-44073.798 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-35595.954 grad(E)=2.502 E(BOND)=1130.749 E(ANGL)=186.506 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3254.317 E(ELEC)=-44073.919 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-35596.101 grad(E)=2.502 E(BOND)=1132.038 E(ANGL)=186.406 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3254.025 E(ELEC)=-44074.963 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 36 ------ stepsize= 0.0033 ----------------------- | Etotal =-35596.820 grad(E)=2.506 E(BOND)=1144.077 E(ANGL)=185.582 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3251.467 E(ELEC)=-44084.339 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 37 ------ stepsize= 0.0014 ----------------------- | Etotal =-35597.500 grad(E)=2.519 E(BOND)=1138.095 E(ANGL)=186.117 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3248.005 E(ELEC)=-44076.109 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-35597.509 grad(E)=2.515 E(BOND)=1138.660 E(ANGL)=186.036 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3248.349 E(ELEC)=-44076.947 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-35597.771 grad(E)=2.519 E(BOND)=1129.122 E(ANGL)=186.840 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3244.938 E(ELEC)=-44065.064 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-35597.934 grad(E)=2.505 E(BOND)=1132.677 E(ANGL)=186.385 | | E(DIHE)=3853.350 E(IMPR)=4.058 E(VDW )=3246.226 E(ELEC)=-44069.615 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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 | ------------------------------------------------------------------------------- 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 9271 X-PLOR> vector do (refx=x) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1262751 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 =-38680.614 grad(E)=2.249 E(BOND)=1132.677 E(ANGL)=186.385 | | E(DIHE)=770.670 E(IMPR)=4.058 E(VDW )=3246.226 E(ELEC)=-44069.615 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.139 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38690.058 grad(E)=2.014 E(BOND)=1128.859 E(ANGL)=187.045 | | E(DIHE)=770.814 E(IMPR)=4.178 E(VDW )=3244.684 E(ELEC)=-44073.323 | | E(HARM)=0.007 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=38.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38726.073 grad(E)=2.225 E(BOND)=1121.509 E(ANGL)=202.067 | | E(DIHE)=772.140 E(IMPR)=5.473 E(VDW )=3232.971 E(ELEC)=-44102.965 | | E(HARM)=0.546 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=37.137 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-38765.750 grad(E)=2.022 E(BOND)=1110.236 E(ANGL)=228.545 | | E(DIHE)=772.250 E(IMPR)=8.889 E(VDW )=3220.858 E(ELEC)=-44148.611 | | E(HARM)=2.433 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=33.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-38766.279 grad(E)=1.784 E(BOND)=1108.149 E(ANGL)=224.923 | | E(DIHE)=772.226 E(IMPR)=8.451 E(VDW )=3222.000 E(ELEC)=-44143.892 | | E(HARM)=2.161 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-38801.068 grad(E)=1.486 E(BOND)=1101.916 E(ANGL)=233.225 | | E(DIHE)=772.724 E(IMPR)=12.204 E(VDW )=3207.588 E(ELEC)=-44168.713 | | E(HARM)=4.029 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=31.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-38806.747 grad(E)=2.077 E(BOND)=1106.386 E(ANGL)=241.763 | | E(DIHE)=773.117 E(IMPR)=15.037 E(VDW )=3199.644 E(ELEC)=-44183.720 | | E(HARM)=5.629 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=29.953 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-38829.350 grad(E)=2.233 E(BOND)=1114.120 E(ANGL)=257.722 | | E(DIHE)=773.892 E(IMPR)=24.444 E(VDW )=3175.916 E(ELEC)=-44220.289 | | E(HARM)=11.273 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=26.465 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-38834.785 grad(E)=1.473 E(BOND)=1103.515 E(ANGL)=250.778 | | E(DIHE)=773.609 E(IMPR)=21.242 E(VDW )=3182.718 E(ELEC)=-44209.103 | | E(HARM)=9.241 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=27.465 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38853.921 grad(E)=1.153 E(BOND)=1103.037 E(ANGL)=248.819 | | E(DIHE)=773.703 E(IMPR)=24.236 E(VDW )=3176.261 E(ELEC)=-44221.225 | | E(HARM)=11.112 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=26.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-38856.647 grad(E)=1.535 E(BOND)=1107.207 E(ANGL)=249.178 | | E(DIHE)=773.775 E(IMPR)=25.967 E(VDW )=3173.043 E(ELEC)=-44227.669 | | E(HARM)=12.273 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=25.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38873.668 grad(E)=1.523 E(BOND)=1109.108 E(ANGL)=249.157 | | E(DIHE)=774.583 E(IMPR)=31.186 E(VDW )=3167.851 E(ELEC)=-44250.524 | | E(HARM)=16.117 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=24.029 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-38874.451 grad(E)=1.237 E(BOND)=1106.461 E(ANGL)=248.327 | | E(DIHE)=774.431 E(IMPR)=30.218 E(VDW )=3168.657 E(ELEC)=-44246.535 | | E(HARM)=15.362 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=24.301 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-38889.238 grad(E)=1.050 E(BOND)=1102.975 E(ANGL)=249.878 | | E(DIHE)=774.518 E(IMPR)=32.860 E(VDW )=3169.663 E(ELEC)=-44264.054 | | E(HARM)=17.733 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=23.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-38890.713 grad(E)=1.392 E(BOND)=1104.488 E(ANGL)=251.524 | | E(DIHE)=774.571 E(IMPR)=34.072 E(VDW )=3170.238 E(ELEC)=-44271.611 | | E(HARM)=18.883 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=22.978 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38906.335 grad(E)=1.167 E(BOND)=1100.093 E(ANGL)=253.959 | | E(DIHE)=774.888 E(IMPR)=37.732 E(VDW )=3174.295 E(ELEC)=-44297.491 | | E(HARM)=23.162 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=22.090 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-38906.362 grad(E)=1.120 E(BOND)=1099.865 E(ANGL)=253.728 | | E(DIHE)=774.873 E(IMPR)=37.574 E(VDW )=3174.109 E(ELEC)=-44296.442 | | E(HARM)=22.970 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=22.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-38918.298 grad(E)=1.045 E(BOND)=1097.218 E(ANGL)=253.667 | | E(DIHE)=775.184 E(IMPR)=39.522 E(VDW )=3176.544 E(ELEC)=-44312.174 | | E(HARM)=25.966 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=21.672 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38918.699 grad(E)=1.245 E(BOND)=1097.988 E(ANGL)=254.069 | | E(DIHE)=775.259 E(IMPR)=39.981 E(VDW )=3177.141 E(ELEC)=-44315.639 | | E(HARM)=26.686 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=21.582 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38930.706 grad(E)=1.037 E(BOND)=1097.740 E(ANGL)=256.721 | | E(DIHE)=775.462 E(IMPR)=42.457 E(VDW )=3178.043 E(ELEC)=-44337.043 | | E(HARM)=30.967 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=21.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-38930.711 grad(E)=1.015 E(BOND)=1097.578 E(ANGL)=256.614 | | E(DIHE)=775.457 E(IMPR)=42.401 E(VDW )=3178.017 E(ELEC)=-44336.590 | | E(HARM)=30.870 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=21.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-38941.269 grad(E)=0.841 E(BOND)=1096.114 E(ANGL)=258.875 | | E(DIHE)=775.848 E(IMPR)=43.820 E(VDW )=3174.916 E(ELEC)=-44349.467 | | E(HARM)=34.030 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=20.744 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-38942.414 grad(E)=1.124 E(BOND)=1097.724 E(ANGL)=260.703 | | E(DIHE)=776.037 E(IMPR)=44.510 E(VDW )=3173.608 E(ELEC)=-44355.319 | | E(HARM)=35.585 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=20.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38952.648 grad(E)=1.110 E(BOND)=1096.440 E(ANGL)=265.739 | | E(DIHE)=776.436 E(IMPR)=45.948 E(VDW )=3167.465 E(ELEC)=-44369.183 | | E(HARM)=40.443 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=20.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38952.798 grad(E)=0.986 E(BOND)=1095.814 E(ANGL)=264.935 | | E(DIHE)=776.389 E(IMPR)=45.779 E(VDW )=3168.091 E(ELEC)=-44367.693 | | E(HARM)=39.882 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=20.276 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38961.782 grad(E)=0.866 E(BOND)=1094.661 E(ANGL)=267.385 | | E(DIHE)=776.969 E(IMPR)=46.732 E(VDW )=3163.216 E(ELEC)=-44377.562 | | E(HARM)=43.338 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=19.987 | | 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= 0.0001 ----------------------- | Etotal =-38961.923 grad(E)=0.966 E(BOND)=1095.152 E(ANGL)=267.957 | | E(DIHE)=777.053 E(IMPR)=46.877 E(VDW )=3162.568 E(ELEC)=-44378.934 | | E(HARM)=43.852 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=19.956 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38969.178 grad(E)=1.027 E(BOND)=1094.566 E(ANGL)=274.507 | | E(DIHE)=777.816 E(IMPR)=48.283 E(VDW )=3157.622 E(ELEC)=-44393.042 | | E(HARM)=48.273 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-38969.424 grad(E)=0.857 E(BOND)=1093.824 E(ANGL)=273.226 | | E(DIHE)=777.695 E(IMPR)=48.054 E(VDW )=3158.346 E(ELEC)=-44390.887 | | E(HARM)=47.561 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=19.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38975.747 grad(E)=0.728 E(BOND)=1092.047 E(ANGL)=277.254 | | E(DIHE)=778.093 E(IMPR)=49.150 E(VDW )=3156.657 E(ELEC)=-44401.872 | | E(HARM)=50.596 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=19.192 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-38975.791 grad(E)=0.789 E(BOND)=1092.248 E(ANGL)=277.720 | | E(DIHE)=778.131 E(IMPR)=49.255 E(VDW )=3156.515 E(ELEC)=-44402.869 | | E(HARM)=50.885 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=19.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38981.847 grad(E)=0.699 E(BOND)=1091.972 E(ANGL)=279.635 | | E(DIHE)=778.646 E(IMPR)=50.329 E(VDW )=3155.724 E(ELEC)=-44414.244 | | E(HARM)=53.649 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=18.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-38981.929 grad(E)=0.779 E(BOND)=1092.350 E(ANGL)=280.039 | | E(DIHE)=778.716 E(IMPR)=50.477 E(VDW )=3155.637 E(ELEC)=-44415.718 | | E(HARM)=54.026 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=18.843 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38986.830 grad(E)=0.878 E(BOND)=1094.117 E(ANGL)=282.326 | | E(DIHE)=779.030 E(IMPR)=51.740 E(VDW )=3155.351 E(ELEC)=-44428.888 | | E(HARM)=57.228 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=18.466 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-38986.977 grad(E)=0.746 E(BOND)=1093.304 E(ANGL)=281.833 | | E(DIHE)=778.981 E(IMPR)=51.547 E(VDW )=3155.374 E(ELEC)=-44426.974 | | E(HARM)=56.741 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=18.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38992.277 grad(E)=0.645 E(BOND)=1092.543 E(ANGL)=282.855 | | E(DIHE)=779.284 E(IMPR)=52.966 E(VDW )=3156.454 E(ELEC)=-44437.410 | | E(HARM)=59.388 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=18.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-38992.427 grad(E)=0.743 E(BOND)=1092.888 E(ANGL)=283.252 | | E(DIHE)=779.347 E(IMPR)=53.257 E(VDW )=3156.689 E(ELEC)=-44439.452 | | E(HARM)=59.933 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=18.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38996.284 grad(E)=0.903 E(BOND)=1093.134 E(ANGL)=285.836 | | E(DIHE)=779.856 E(IMPR)=55.252 E(VDW )=3157.772 E(ELEC)=-44452.465 | | E(HARM)=63.316 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=17.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-38996.641 grad(E)=0.687 E(BOND)=1092.291 E(ANGL)=285.042 | | E(DIHE)=779.737 E(IMPR)=54.787 E(VDW )=3157.500 E(ELEC)=-44449.527 | | E(HARM)=62.523 E(CDIH)=3.305 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 =-39001.012 grad(E)=0.580 E(BOND)=1091.290 E(ANGL)=285.410 | | E(DIHE)=780.044 E(IMPR)=56.067 E(VDW )=3157.928 E(ELEC)=-44457.294 | | E(HARM)=64.636 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=17.565 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-39065.648 grad(E)=0.606 E(BOND)=1091.290 E(ANGL)=285.410 | | E(DIHE)=780.044 E(IMPR)=56.067 E(VDW )=3157.928 E(ELEC)=-44457.294 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=17.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-39064.325 grad(E)=1.413 E(BOND)=1094.331 E(ANGL)=285.057 | | E(DIHE)=780.219 E(IMPR)=56.508 E(VDW )=3156.861 E(ELEC)=-44458.698 | | E(HARM)=0.069 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=17.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-39067.839 grad(E)=0.532 E(BOND)=1090.468 E(ANGL)=284.933 | | E(DIHE)=780.115 E(IMPR)=56.254 E(VDW )=3157.446 E(ELEC)=-44457.908 | | E(HARM)=0.013 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=17.599 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-39070.342 grad(E)=0.399 E(BOND)=1090.390 E(ANGL)=285.069 | | E(DIHE)=780.111 E(IMPR)=56.687 E(VDW )=3156.694 E(ELEC)=-44460.223 | | E(HARM)=0.052 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=17.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-39071.071 grad(E)=0.572 E(BOND)=1091.116 E(ANGL)=285.558 | | E(DIHE)=780.111 E(IMPR)=57.088 E(VDW )=3156.053 E(ELEC)=-44462.286 | | E(HARM)=0.116 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=17.748 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-39074.304 grad(E)=0.622 E(BOND)=1092.037 E(ANGL)=287.427 | | E(DIHE)=780.273 E(IMPR)=58.487 E(VDW )=3154.901 E(ELEC)=-44469.026 | | E(HARM)=0.356 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=17.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-39074.304 grad(E)=0.628 E(BOND)=1092.061 E(ANGL)=287.450 | | E(DIHE)=780.275 E(IMPR)=58.500 E(VDW )=3154.892 E(ELEC)=-44469.086 | | E(HARM)=0.359 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=17.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-39078.612 grad(E)=0.513 E(BOND)=1091.076 E(ANGL)=290.757 | | E(DIHE)=780.551 E(IMPR)=60.362 E(VDW )=3154.103 E(ELEC)=-44477.290 | | E(HARM)=0.773 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=17.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-39079.134 grad(E)=0.701 E(BOND)=1091.471 E(ANGL)=292.761 | | E(DIHE)=780.693 E(IMPR)=61.311 E(VDW )=3153.783 E(ELEC)=-44481.310 | | E(HARM)=1.054 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=17.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-39083.271 grad(E)=0.753 E(BOND)=1090.751 E(ANGL)=299.696 | | E(DIHE)=781.016 E(IMPR)=64.522 E(VDW )=3152.896 E(ELEC)=-44495.565 | | E(HARM)=2.212 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=18.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-39083.353 grad(E)=0.659 E(BOND)=1090.476 E(ANGL)=298.743 | | E(DIHE)=780.975 E(IMPR)=64.120 E(VDW )=3152.983 E(ELEC)=-44493.830 | | E(HARM)=2.043 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=18.062 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-39087.326 grad(E)=0.622 E(BOND)=1090.590 E(ANGL)=301.512 | | E(DIHE)=781.395 E(IMPR)=66.711 E(VDW )=3152.879 E(ELEC)=-44504.961 | | E(HARM)=3.214 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=18.100 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-39087.344 grad(E)=0.661 E(BOND)=1090.745 E(ANGL)=301.756 | | E(DIHE)=781.425 E(IMPR)=66.897 E(VDW )=3152.879 E(ELEC)=-44505.746 | | E(HARM)=3.309 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=18.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-39091.523 grad(E)=0.608 E(BOND)=1090.616 E(ANGL)=304.344 | | E(DIHE)=781.804 E(IMPR)=69.300 E(VDW )=3153.046 E(ELEC)=-44516.669 | | E(HARM)=4.885 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=18.043 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-39091.533 grad(E)=0.638 E(BOND)=1090.734 E(ANGL)=304.522 | | E(DIHE)=781.824 E(IMPR)=69.427 E(VDW )=3153.060 E(ELEC)=-44517.235 | | E(HARM)=4.977 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=18.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-39095.716 grad(E)=0.636 E(BOND)=1090.990 E(ANGL)=306.687 | | E(DIHE)=782.258 E(IMPR)=71.480 E(VDW )=3153.076 E(ELEC)=-44528.084 | | E(HARM)=6.802 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=17.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-39095.737 grad(E)=0.682 E(BOND)=1091.190 E(ANGL)=306.915 | | E(DIHE)=782.293 E(IMPR)=71.643 E(VDW )=3153.086 E(ELEC)=-44528.923 | | E(HARM)=6.959 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=17.841 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-39100.539 grad(E)=0.632 E(BOND)=1090.607 E(ANGL)=309.415 | | E(DIHE)=782.950 E(IMPR)=73.433 E(VDW )=3153.106 E(ELEC)=-44540.140 | | E(HARM)=9.234 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=17.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-39100.632 grad(E)=0.723 E(BOND)=1090.896 E(ANGL)=309.963 | | E(DIHE)=783.057 E(IMPR)=73.729 E(VDW )=3153.130 E(ELEC)=-44541.930 | | E(HARM)=9.638 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=17.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-39104.917 grad(E)=0.782 E(BOND)=1090.595 E(ANGL)=312.346 | | E(DIHE)=783.733 E(IMPR)=75.252 E(VDW )=3152.803 E(ELEC)=-44553.132 | | E(HARM)=12.700 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=17.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-39104.970 grad(E)=0.706 E(BOND)=1090.334 E(ANGL)=312.013 | | E(DIHE)=783.664 E(IMPR)=75.093 E(VDW )=3152.823 E(ELEC)=-44552.010 | | E(HARM)=12.368 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=17.288 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-39109.350 grad(E)=0.585 E(BOND)=1090.026 E(ANGL)=313.414 | | E(DIHE)=784.213 E(IMPR)=76.036 E(VDW )=3151.500 E(ELEC)=-44560.372 | | E(HARM)=15.235 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=17.064 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-39109.359 grad(E)=0.611 E(BOND)=1090.135 E(ANGL)=313.516 | | E(DIHE)=784.239 E(IMPR)=76.082 E(VDW )=3151.444 E(ELEC)=-44560.763 | | E(HARM)=15.379 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=17.055 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-39112.770 grad(E)=0.625 E(BOND)=1090.691 E(ANGL)=314.124 | | E(DIHE)=784.602 E(IMPR)=76.368 E(VDW )=3149.975 E(ELEC)=-44566.435 | | E(HARM)=17.696 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=16.960 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-39112.775 grad(E)=0.651 E(BOND)=1090.793 E(ANGL)=314.175 | | E(DIHE)=784.618 E(IMPR)=76.382 E(VDW )=3149.917 E(ELEC)=-44566.672 | | E(HARM)=17.799 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=16.957 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-39116.319 grad(E)=0.509 E(BOND)=1091.293 E(ANGL)=313.848 | | E(DIHE)=784.991 E(IMPR)=76.398 E(VDW )=3148.929 E(ELEC)=-44571.923 | | E(HARM)=20.280 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=16.885 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-39116.325 grad(E)=0.530 E(BOND)=1091.400 E(ANGL)=313.868 | | E(DIHE)=785.008 E(IMPR)=76.401 E(VDW )=3148.891 E(ELEC)=-44572.151 | | E(HARM)=20.394 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=16.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-39118.628 grad(E)=0.522 E(BOND)=1090.583 E(ANGL)=314.839 | | E(DIHE)=785.277 E(IMPR)=76.252 E(VDW )=3148.578 E(ELEC)=-44576.256 | | E(HARM)=22.097 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=16.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-39118.630 grad(E)=0.507 E(BOND)=1090.565 E(ANGL)=314.797 | | E(DIHE)=785.270 E(IMPR)=76.256 E(VDW )=3148.585 E(ELEC)=-44576.142 | | E(HARM)=22.048 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=16.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-39120.623 grad(E)=0.428 E(BOND)=1089.570 E(ANGL)=316.751 | | E(DIHE)=785.470 E(IMPR)=76.031 E(VDW )=3148.546 E(ELEC)=-44580.536 | | E(HARM)=23.449 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=16.864 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-39120.624 grad(E)=0.417 E(BOND)=1089.566 E(ANGL)=316.682 | | E(DIHE)=785.464 E(IMPR)=76.037 E(VDW )=3148.545 E(ELEC)=-44580.412 | | E(HARM)=23.407 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=16.865 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-39122.183 grad(E)=0.388 E(BOND)=1089.078 E(ANGL)=317.182 | | E(DIHE)=785.642 E(IMPR)=75.953 E(VDW )=3148.806 E(ELEC)=-44583.003 | | E(HARM)=24.142 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=16.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-39122.209 grad(E)=0.439 E(BOND)=1089.144 E(ANGL)=317.293 | | E(DIHE)=785.669 E(IMPR)=75.943 E(VDW )=3148.848 E(ELEC)=-44583.388 | | E(HARM)=24.256 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=16.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-39123.826 grad(E)=0.415 E(BOND)=1088.390 E(ANGL)=317.542 | | E(DIHE)=785.827 E(IMPR)=75.968 E(VDW )=3149.047 E(ELEC)=-44585.868 | | E(HARM)=24.969 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=16.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-39123.826 grad(E)=0.419 E(BOND)=1088.391 E(ANGL)=317.548 | | E(DIHE)=785.829 E(IMPR)=75.969 E(VDW )=3149.049 E(ELEC)=-44585.896 | | E(HARM)=24.977 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=16.912 | | 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 =-39125.244 grad(E)=0.426 E(BOND)=1088.909 E(ANGL)=317.016 | | E(DIHE)=785.982 E(IMPR)=76.202 E(VDW )=3148.877 E(ELEC)=-44587.793 | | E(HARM)=25.480 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=16.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-39125.245 grad(E)=0.414 E(BOND)=1088.870 E(ANGL)=317.023 | | E(DIHE)=785.977 E(IMPR)=76.195 E(VDW )=3148.881 E(ELEC)=-44587.739 | | E(HARM)=25.465 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=16.860 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-39126.709 grad(E)=0.354 E(BOND)=1090.060 E(ANGL)=315.162 | | E(DIHE)=786.225 E(IMPR)=76.667 E(VDW )=3148.779 E(ELEC)=-44589.473 | | E(HARM)=25.813 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=16.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-39126.715 grad(E)=0.377 E(BOND)=1090.196 E(ANGL)=315.056 | | E(DIHE)=786.242 E(IMPR)=76.701 E(VDW )=3148.775 E(ELEC)=-44589.591 | | E(HARM)=25.840 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=16.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-39127.762 grad(E)=0.427 E(BOND)=1091.105 E(ANGL)=313.830 | | E(DIHE)=786.467 E(IMPR)=77.198 E(VDW )=3148.918 E(ELEC)=-44591.587 | | E(HARM)=26.074 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=16.690 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68532 -5.17771 -12.51849 velocity [A/ps] : 0.00213 -0.00307 0.00819 ang. mom. [amu A/ps] : 228665.29379 142685.55301 46905.62590 kin. ener. [Kcal/mol] : 0.04488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68532 -5.17771 -12.51849 velocity [A/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)=-36386.129 E(kin)=2767.707 temperature=100.153 | | Etotal =-39153.836 grad(E)=0.457 E(BOND)=1091.105 E(ANGL)=313.830 | | E(DIHE)=786.467 E(IMPR)=77.198 E(VDW )=3148.918 E(ELEC)=-44591.587 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=16.690 | | 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 1263059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-33089.154 E(kin)=2223.542 temperature=80.461 | | Etotal =-35312.696 grad(E)=16.679 E(BOND)=2108.915 E(ANGL)=989.559 | | E(DIHE)=809.360 E(IMPR)=122.968 E(VDW )=3157.529 E(ELEC)=-43224.092 | | E(HARM)=696.680 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=19.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34494.066 E(kin)=2223.476 temperature=80.459 | | Etotal =-36717.542 grad(E)=12.799 E(BOND)=1619.776 E(ANGL)=757.269 | | E(DIHE)=797.491 E(IMPR)=101.054 E(VDW )=3237.818 E(ELEC)=-43827.604 | | E(HARM)=567.004 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=22.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1055.286 E(kin)=280.729 temperature=10.158 | | Etotal =936.521 grad(E)=2.573 E(BOND)=172.824 E(ANGL)=164.831 | | E(DIHE)=6.138 E(IMPR)=12.027 E(VDW )=71.342 E(ELEC)=509.911 | | E(HARM)=231.771 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33651.553 E(kin)=2813.244 temperature=101.801 | | Etotal =-36464.797 grad(E)=15.197 E(BOND)=1613.032 E(ANGL)=910.798 | | E(DIHE)=827.274 E(IMPR)=111.989 E(VDW )=3320.222 E(ELEC)=-43895.421 | | E(HARM)=618.827 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=22.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33243.028 E(kin)=2879.413 temperature=104.195 | | Etotal =-36122.441 grad(E)=14.593 E(BOND)=1739.327 E(ANGL)=886.817 | | E(DIHE)=819.349 E(IMPR)=124.394 E(VDW )=3193.009 E(ELEC)=-43595.651 | | E(HARM)=677.846 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=23.599 | | 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)=261.291 E(kin)=259.827 temperature=9.402 | | Etotal =381.882 grad(E)=1.990 E(BOND)=168.045 E(ANGL)=127.763 | | E(DIHE)=4.509 E(IMPR)=5.073 E(VDW )=58.320 E(ELEC)=245.911 | | E(HARM)=55.358 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=2.386 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-33868.547 E(kin)=2551.444 temperature=92.327 | | Etotal =-36419.992 grad(E)=13.696 E(BOND)=1679.551 E(ANGL)=822.043 | | E(DIHE)=808.420 E(IMPR)=112.724 E(VDW )=3215.414 E(ELEC)=-43711.627 | | E(HARM)=622.425 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=23.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=991.072 E(kin)=425.115 temperature=15.383 | | Etotal =774.590 grad(E)=2.469 E(BOND)=180.629 E(ANGL)=161.065 | | E(DIHE)=12.183 E(IMPR)=14.879 E(VDW )=68.902 E(ELEC)=416.763 | | E(HARM)=177.377 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1263856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33488.011 E(kin)=2821.642 temperature=102.104 | | Etotal =-36309.653 grad(E)=13.856 E(BOND)=1672.744 E(ANGL)=831.307 | | E(DIHE)=821.518 E(IMPR)=106.617 E(VDW )=3255.689 E(ELEC)=-43678.521 | | E(HARM)=647.143 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=26.429 | | 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)=-33560.493 E(kin)=2736.709 temperature=99.031 | | Etotal =-36297.202 grad(E)=14.197 E(BOND)=1723.378 E(ANGL)=848.947 | | E(DIHE)=822.518 E(IMPR)=107.226 E(VDW )=3317.626 E(ELEC)=-43793.634 | | E(HARM)=643.675 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=25.146 | | 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)=65.041 E(kin)=173.701 temperature=6.286 | | Etotal =173.326 grad(E)=1.408 E(BOND)=138.150 E(ANGL)=79.882 | | E(DIHE)=1.991 E(IMPR)=1.475 E(VDW )=24.407 E(ELEC)=60.637 | | E(HARM)=21.029 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33765.863 E(kin)=2613.199 temperature=94.562 | | Etotal =-36379.062 grad(E)=13.863 E(BOND)=1694.160 E(ANGL)=831.011 | | E(DIHE)=813.119 E(IMPR)=110.891 E(VDW )=3249.485 E(ELEC)=-43738.963 | | E(HARM)=629.508 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=23.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=822.991 E(kin)=371.707 temperature=13.451 | | Etotal =642.929 grad(E)=2.186 E(BOND)=168.938 E(ANGL)=139.938 | | E(DIHE)=12.019 E(IMPR)=12.451 E(VDW )=75.400 E(ELEC)=344.259 | | E(HARM)=145.681 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1263118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33591.880 E(kin)=2744.525 temperature=99.314 | | Etotal =-36336.404 grad(E)=14.037 E(BOND)=1677.531 E(ANGL)=845.937 | | E(DIHE)=809.146 E(IMPR)=107.965 E(VDW )=3206.499 E(ELEC)=-43667.013 | | E(HARM)=655.230 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=21.450 | | 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)=-33542.722 E(kin)=2782.147 temperature=100.675 | | Etotal =-36324.868 grad(E)=14.222 E(BOND)=1681.376 E(ANGL)=848.750 | | E(DIHE)=813.183 E(IMPR)=110.916 E(VDW )=3230.864 E(ELEC)=-43697.474 | | E(HARM)=656.070 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=24.200 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.776 E(kin)=116.919 temperature=4.231 | | Etotal =110.394 grad(E)=0.774 E(BOND)=112.327 E(ANGL)=41.777 | | E(DIHE)=2.880 E(IMPR)=2.292 E(VDW )=14.178 E(ELEC)=68.600 | | E(HARM)=13.369 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33710.077 E(kin)=2655.436 temperature=96.090 | | Etotal =-36365.514 grad(E)=13.953 E(BOND)=1690.964 E(ANGL)=835.446 | | E(DIHE)=813.135 E(IMPR)=110.898 E(VDW )=3244.829 E(ELEC)=-43728.591 | | E(HARM)=636.149 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=23.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=719.358 E(kin)=335.252 temperature=12.131 | | Etotal =560.014 grad(E)=1.939 E(BOND)=156.812 E(ANGL)=123.216 | | E(DIHE)=10.508 E(IMPR)=10.844 E(VDW )=66.175 E(ELEC)=300.641 | | E(HARM)=126.862 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=2.579 | | 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] : 6.68574 -5.17780 -12.51833 velocity [A/ps] : 0.00996 -0.00861 0.03601 ang. mom. [amu A/ps] :-103417.45930 -41850.04993-134996.65531 kin. ener. [Kcal/mol] : 0.81430 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68574 -5.17780 -12.51833 velocity [A/ps] : 0.01667 -0.02058 0.00048 ang. mom. [amu A/ps] :-432621.14737 -3899.61729-378833.31057 kin. ener. [Kcal/mol] : 0.38858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68574 -5.17780 -12.51833 velocity [A/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)=-31481.237 E(kin)=5510.397 temperature=199.400 | | Etotal =-36991.634 grad(E)=13.677 E(BOND)=1677.531 E(ANGL)=845.937 | | E(DIHE)=809.146 E(IMPR)=107.965 E(VDW )=3206.499 E(ELEC)=-43667.013 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=21.450 | | 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 1262488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27424.194 E(kin)=5178.177 temperature=187.378 | | Etotal =-32602.371 grad(E)=22.490 E(BOND)=2826.102 E(ANGL)=1529.241 | | E(DIHE)=835.055 E(IMPR)=143.281 E(VDW )=3218.778 E(ELEC)=-42487.714 | | E(HARM)=1287.863 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=34.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29059.422 E(kin)=4860.968 temperature=175.900 | | Etotal =-33920.390 grad(E)=20.093 E(BOND)=2362.530 E(ANGL)=1351.160 | | E(DIHE)=820.950 E(IMPR)=126.118 E(VDW )=3277.590 E(ELEC)=-43007.344 | | E(HARM)=1109.159 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=29.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1333.838 E(kin)=361.718 temperature=13.089 | | Etotal =1135.381 grad(E)=1.876 E(BOND)=209.564 E(ANGL)=173.862 | | E(DIHE)=8.032 E(IMPR)=8.607 E(VDW )=66.482 E(ELEC)=459.521 | | E(HARM)=438.829 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=4.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1262006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27842.549 E(kin)=5577.681 temperature=201.835 | | Etotal =-33420.230 grad(E)=22.044 E(BOND)=2517.204 E(ANGL)=1563.258 | | E(DIHE)=857.010 E(IMPR)=137.368 E(VDW )=3342.849 E(ELEC)=-43093.944 | | E(HARM)=1221.506 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=28.043 | | 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)=-27533.562 E(kin)=5609.391 temperature=202.982 | | Etotal =-33142.953 grad(E)=21.650 E(BOND)=2567.692 E(ANGL)=1502.015 | | E(DIHE)=844.052 E(IMPR)=140.054 E(VDW )=3296.858 E(ELEC)=-42785.699 | | E(HARM)=1248.825 E(CDIH)=12.259 E(NCS )=0.000 E(NOE )=30.991 | | 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)=197.717 E(kin)=206.720 temperature=7.480 | | Etotal =299.796 grad(E)=1.144 E(BOND)=156.999 E(ANGL)=109.694 | | E(DIHE)=6.501 E(IMPR)=3.430 E(VDW )=43.102 E(ELEC)=221.123 | | E(HARM)=25.366 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=1.676 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28296.492 E(kin)=5235.179 temperature=189.441 | | Etotal =-33531.672 grad(E)=20.871 E(BOND)=2465.111 E(ANGL)=1426.588 | | E(DIHE)=832.501 E(IMPR)=133.086 E(VDW )=3287.224 E(ELEC)=-42896.522 | | E(HARM)=1178.992 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=30.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1221.135 E(kin)=476.257 temperature=17.234 | | Etotal =916.835 grad(E)=1.738 E(BOND)=211.674 E(ANGL)=163.767 | | E(DIHE)=13.668 E(IMPR)=9.564 E(VDW )=56.848 E(ELEC)=377.239 | | E(HARM)=318.565 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27606.485 E(kin)=5421.073 temperature=196.168 | | Etotal =-33027.558 grad(E)=21.866 E(BOND)=2585.516 E(ANGL)=1525.814 | | E(DIHE)=848.321 E(IMPR)=133.216 E(VDW )=3274.686 E(ELEC)=-42678.802 | | E(HARM)=1254.847 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=20.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27773.440 E(kin)=5482.701 temperature=198.398 | | Etotal =-33256.141 grad(E)=21.397 E(BOND)=2540.832 E(ANGL)=1471.702 | | E(DIHE)=851.907 E(IMPR)=135.694 E(VDW )=3255.527 E(ELEC)=-42815.598 | | E(HARM)=1263.204 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=28.246 | | 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)=90.636 E(kin)=147.573 temperature=5.340 | | Etotal =180.165 grad(E)=0.901 E(BOND)=144.339 E(ANGL)=82.461 | | E(DIHE)=2.177 E(IMPR)=2.116 E(VDW )=33.688 E(ELEC)=108.627 | | E(HARM)=35.156 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28122.141 E(kin)=5317.687 temperature=192.427 | | Etotal =-33439.828 grad(E)=21.047 E(BOND)=2490.351 E(ANGL)=1441.626 | | E(DIHE)=838.970 E(IMPR)=133.955 E(VDW )=3276.658 E(ELEC)=-42869.547 | | E(HARM)=1207.063 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=29.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1028.420 E(kin)=414.835 temperature=15.011 | | Etotal =766.864 grad(E)=1.531 E(BOND)=195.164 E(ANGL)=143.522 | | E(DIHE)=14.485 E(IMPR)=7.999 E(VDW )=52.498 E(ELEC)=316.641 | | E(HARM)=263.901 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=4.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1262738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27905.277 E(kin)=5857.143 temperature=211.948 | | Etotal =-33762.421 grad(E)=19.992 E(BOND)=2294.027 E(ANGL)=1344.784 | | E(DIHE)=834.017 E(IMPR)=135.133 E(VDW )=3354.759 E(ELEC)=-42953.396 | | E(HARM)=1184.984 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=28.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27708.049 E(kin)=5587.334 temperature=202.184 | | Etotal =-33295.383 grad(E)=21.411 E(BOND)=2521.316 E(ANGL)=1473.361 | | E(DIHE)=839.362 E(IMPR)=137.276 E(VDW )=3338.673 E(ELEC)=-42883.713 | | E(HARM)=1236.127 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=29.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.600 E(kin)=122.863 temperature=4.446 | | Etotal =164.029 grad(E)=0.761 E(BOND)=137.488 E(ANGL)=68.050 | | E(DIHE)=5.263 E(IMPR)=2.534 E(VDW )=41.511 E(ELEC)=167.012 | | E(HARM)=18.503 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28018.618 E(kin)=5385.098 temperature=194.866 | | Etotal =-33403.717 grad(E)=21.138 E(BOND)=2498.092 E(ANGL)=1449.560 | | E(DIHE)=839.068 E(IMPR)=134.785 E(VDW )=3292.162 E(ELEC)=-42873.089 | | E(HARM)=1214.329 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=909.469 E(kin)=382.718 temperature=13.849 | | Etotal =672.086 grad(E)=1.389 E(BOND)=182.955 E(ANGL)=129.598 | | E(DIHE)=12.818 E(IMPR)=7.188 E(VDW )=56.735 E(ELEC)=286.718 | | E(HARM)=229.078 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68426 -5.17886 -12.52081 velocity [A/ps] : -0.00910 0.00208 0.04562 ang. mom. [amu A/ps] : -22895.33165 82593.81438 32606.21572 kin. ener. [Kcal/mol] : 1.20126 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68426 -5.17886 -12.52081 velocity [A/ps] : 0.00520 -0.01034 -0.00681 ang. mom. [amu A/ps] : -86507.93015 -1794.85364 11865.55200 kin. ener. [Kcal/mol] : 0.09993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68426 -5.17886 -12.52081 velocity [A/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)=-26741.365 E(kin)=8206.039 temperature=296.945 | | Etotal =-34947.404 grad(E)=19.528 E(BOND)=2294.027 E(ANGL)=1344.784 | | E(DIHE)=834.017 E(IMPR)=135.133 E(VDW )=3354.759 E(ELEC)=-42953.396 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=28.550 | | 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 1261817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21456.659 E(kin)=7874.477 temperature=284.947 | | Etotal =-29331.137 grad(E)=27.716 E(BOND)=3773.303 E(ANGL)=2121.066 | | E(DIHE)=843.779 E(IMPR)=168.393 E(VDW )=3118.064 E(ELEC)=-41382.144 | | E(HARM)=1978.104 E(CDIH)=16.411 E(NCS )=0.000 E(NOE )=31.887 | | 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)=-23623.446 E(kin)=7420.785 temperature=268.530 | | Etotal =-31044.232 grad(E)=25.283 E(BOND)=3176.807 E(ANGL)=1918.544 | | E(DIHE)=838.978 E(IMPR)=152.246 E(VDW )=3303.528 E(ELEC)=-42138.863 | | E(HARM)=1651.165 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=38.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1744.608 E(kin)=438.192 temperature=15.857 | | Etotal =1500.353 grad(E)=1.763 E(BOND)=272.991 E(ANGL)=211.853 | | E(DIHE)=5.842 E(IMPR)=9.847 E(VDW )=156.140 E(ELEC)=624.697 | | E(HARM)=672.266 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21921.019 E(kin)=8407.568 temperature=304.238 | | Etotal =-30328.586 grad(E)=27.281 E(BOND)=3462.351 E(ANGL)=2215.351 | | E(DIHE)=848.189 E(IMPR)=169.761 E(VDW )=3471.494 E(ELEC)=-42357.756 | | E(HARM)=1804.281 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=42.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21543.372 E(kin)=8383.178 temperature=303.355 | | Etotal =-29926.550 grad(E)=27.034 E(BOND)=3479.635 E(ANGL)=2138.526 | | E(DIHE)=847.734 E(IMPR)=168.792 E(VDW )=3318.800 E(ELEC)=-41762.015 | | E(HARM)=1832.608 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=33.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.202 E(kin)=205.965 temperature=7.453 | | Etotal =311.915 grad(E)=0.878 E(BOND)=198.824 E(ANGL)=105.132 | | E(DIHE)=3.712 E(IMPR)=3.047 E(VDW )=108.823 E(ELEC)=333.861 | | E(HARM)=37.756 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22583.409 E(kin)=7901.982 temperature=285.942 | | Etotal =-30485.391 grad(E)=26.159 E(BOND)=3328.221 E(ANGL)=2028.535 | | E(DIHE)=843.356 E(IMPR)=160.519 E(VDW )=3311.164 E(ELEC)=-41950.439 | | E(HARM)=1741.887 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=36.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1619.252 E(kin)=590.565 temperature=21.370 | | Etotal =1219.212 grad(E)=1.645 E(BOND)=282.761 E(ANGL)=200.163 | | E(DIHE)=6.567 E(IMPR)=11.025 E(VDW )=134.793 E(ELEC)=535.125 | | E(HARM)=484.679 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=6.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1261352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1262026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21848.741 E(kin)=8147.993 temperature=294.845 | | Etotal =-29996.734 grad(E)=27.128 E(BOND)=3446.684 E(ANGL)=2130.024 | | E(DIHE)=846.878 E(IMPR)=158.042 E(VDW )=3471.764 E(ELEC)=-41929.588 | | E(HARM)=1819.601 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=45.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21947.254 E(kin)=8270.004 temperature=299.260 | | Etotal =-30217.258 grad(E)=26.687 E(BOND)=3423.386 E(ANGL)=2077.888 | | E(DIHE)=846.289 E(IMPR)=154.453 E(VDW )=3416.929 E(ELEC)=-42009.824 | | E(HARM)=1811.536 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=46.303 | | 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)=58.499 E(kin)=161.445 temperature=5.842 | | Etotal =173.592 grad(E)=0.780 E(BOND)=185.740 E(ANGL)=88.349 | | E(DIHE)=2.970 E(IMPR)=7.539 E(VDW )=30.088 E(ELEC)=142.596 | | E(HARM)=17.433 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=2.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22371.358 E(kin)=8024.656 temperature=290.382 | | Etotal =-30396.013 grad(E)=26.335 E(BOND)=3359.943 E(ANGL)=2044.986 | | E(DIHE)=844.334 E(IMPR)=158.497 E(VDW )=3346.419 E(ELEC)=-41970.234 | | E(HARM)=1765.103 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=39.587 | | 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 150 steps ----------------------- | E(kin)+E(total)=1356.118 E(kin)=520.862 temperature=18.848 | | Etotal =1008.468 grad(E)=1.438 E(BOND)=258.486 E(ANGL)=172.781 | | E(DIHE)=5.797 E(IMPR)=10.400 E(VDW )=122.067 E(ELEC)=445.497 | | E(HARM)=397.226 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=7.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1261896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22037.929 E(kin)=8639.393 temperature=312.626 | | Etotal =-30677.322 grad(E)=25.441 E(BOND)=3125.853 E(ANGL)=1952.374 | | E(DIHE)=848.501 E(IMPR)=160.927 E(VDW )=3322.215 E(ELEC)=-41906.415 | | E(HARM)=1772.362 E(CDIH)=11.430 E(NCS )=0.000 E(NOE )=35.432 | | 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)=-21881.148 E(kin)=8333.589 temperature=301.561 | | Etotal =-30214.737 grad(E)=26.708 E(BOND)=3396.723 E(ANGL)=2082.411 | | E(DIHE)=849.258 E(IMPR)=154.665 E(VDW )=3386.273 E(ELEC)=-41944.139 | | E(HARM)=1806.192 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=37.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.383 E(kin)=137.530 temperature=4.977 | | Etotal =164.252 grad(E)=0.614 E(BOND)=186.013 E(ANGL)=74.652 | | E(DIHE)=1.973 E(IMPR)=4.784 E(VDW )=65.059 E(ELEC)=126.361 | | E(HARM)=15.290 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22248.805 E(kin)=8101.889 temperature=293.176 | | Etotal =-30350.694 grad(E)=26.428 E(BOND)=3369.138 E(ANGL)=2054.342 | | E(DIHE)=845.565 E(IMPR)=157.539 E(VDW )=3356.382 E(ELEC)=-41963.710 | | E(HARM)=1775.375 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=39.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1193.923 E(kin)=475.496 temperature=17.206 | | Etotal =880.716 grad(E)=1.293 E(BOND)=242.930 E(ANGL)=155.067 | | E(DIHE)=5.543 E(IMPR)=9.466 E(VDW )=111.943 E(ELEC)=391.114 | | E(HARM)=344.552 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=6.766 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68841 -5.17903 -12.52235 velocity [A/ps] : 0.00590 0.02546 -0.02174 ang. mom. [amu A/ps] :-392275.81133 424279.23662 83198.23259 kin. ener. [Kcal/mol] : 0.63999 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68841 -5.17903 -12.52235 velocity [A/ps] : 0.00760 0.00080 -0.00217 ang. mom. [amu A/ps] : 16721.07881 174385.73641 80538.69604 kin. ener. [Kcal/mol] : 0.03497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68841 -5.17903 -12.52235 velocity [A/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)=-21379.643 E(kin)=11070.041 temperature=400.582 | | Etotal =-32449.684 grad(E)=24.962 E(BOND)=3125.853 E(ANGL)=1952.374 | | E(DIHE)=848.501 E(IMPR)=160.927 E(VDW )=3322.215 E(ELEC)=-41906.415 | | E(HARM)=0.000 E(CDIH)=11.430 E(NCS )=0.000 E(NOE )=35.432 | | 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 1260555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15434.091 E(kin)=10662.414 temperature=385.832 | | Etotal =-26096.505 grad(E)=32.091 E(BOND)=4575.813 E(ANGL)=2842.044 | | E(DIHE)=870.504 E(IMPR)=185.329 E(VDW )=3145.829 E(ELEC)=-40405.508 | | E(HARM)=2619.592 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=49.528 | | 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)=-18030.811 E(kin)=10072.900 temperature=364.500 | | Etotal =-28103.711 grad(E)=29.763 E(BOND)=3964.776 E(ANGL)=2514.174 | | E(DIHE)=858.088 E(IMPR)=169.753 E(VDW )=3319.732 E(ELEC)=-41119.977 | | E(HARM)=2131.461 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=39.004 | | 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)=2004.284 E(kin)=461.532 temperature=16.701 | | Etotal =1809.149 grad(E)=1.679 E(BOND)=284.456 E(ANGL)=242.283 | | E(DIHE)=7.334 E(IMPR)=12.784 E(VDW )=141.225 E(ELEC)=652.188 | | E(HARM)=883.765 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=4.391 | | 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 1259232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15901.211 E(kin)=11123.055 temperature=402.501 | | Etotal =-27024.266 grad(E)=31.995 E(BOND)=4354.591 E(ANGL)=2825.425 | | E(DIHE)=872.443 E(IMPR)=178.000 E(VDW )=3388.951 E(ELEC)=-41082.792 | | E(HARM)=2370.256 E(CDIH)=26.788 E(NCS )=0.000 E(NOE )=42.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15486.856 E(kin)=11145.145 temperature=403.300 | | Etotal =-26632.001 grad(E)=31.638 E(BOND)=4324.497 E(ANGL)=2781.739 | | E(DIHE)=873.081 E(IMPR)=184.718 E(VDW )=3273.440 E(ELEC)=-40546.485 | | E(HARM)=2412.164 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=44.670 | | 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)=230.234 E(kin)=203.121 temperature=7.350 | | Etotal =344.027 grad(E)=0.801 E(BOND)=202.923 E(ANGL)=123.446 | | E(DIHE)=3.254 E(IMPR)=6.689 E(VDW )=56.649 E(ELEC)=275.736 | | E(HARM)=64.772 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16758.833 E(kin)=10609.022 temperature=383.900 | | Etotal =-27367.856 grad(E)=30.700 E(BOND)=4144.636 E(ANGL)=2647.956 | | E(DIHE)=865.585 E(IMPR)=177.235 E(VDW )=3296.586 E(ELEC)=-40833.231 | | E(HARM)=2271.812 E(CDIH)=19.727 E(NCS )=0.000 E(NOE )=41.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1911.285 E(kin)=643.865 temperature=23.299 | | Etotal =1495.717 grad(E)=1.615 E(BOND)=305.608 E(ANGL)=234.238 | | E(DIHE)=9.401 E(IMPR)=12.652 E(VDW )=110.057 E(ELEC)=576.986 | | E(HARM)=642.119 E(CDIH)=4.524 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 1260220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15675.968 E(kin)=10862.001 temperature=393.054 | | Etotal =-26537.969 grad(E)=31.674 E(BOND)=4240.968 E(ANGL)=2824.726 | | E(DIHE)=864.659 E(IMPR)=180.855 E(VDW )=3353.960 E(ELEC)=-40541.277 | | E(HARM)=2480.605 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=41.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15930.750 E(kin)=11006.936 temperature=398.299 | | Etotal =-26937.686 grad(E)=31.310 E(BOND)=4238.557 E(ANGL)=2723.020 | | E(DIHE)=865.470 E(IMPR)=177.700 E(VDW )=3330.288 E(ELEC)=-40738.040 | | E(HARM)=2399.115 E(CDIH)=20.782 E(NCS )=0.000 E(NOE )=45.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.123 E(kin)=180.760 temperature=6.541 | | Etotal =241.002 grad(E)=0.780 E(BOND)=186.367 E(ANGL)=106.936 | | E(DIHE)=2.504 E(IMPR)=3.865 E(VDW )=26.104 E(ELEC)=170.154 | | E(HARM)=67.331 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16482.806 E(kin)=10741.660 temperature=388.699 | | Etotal =-27224.466 grad(E)=30.904 E(BOND)=4175.943 E(ANGL)=2672.977 | | E(DIHE)=865.547 E(IMPR)=177.390 E(VDW )=3307.820 E(ELEC)=-40801.501 | | E(HARM)=2314.247 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=43.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1610.109 E(kin)=567.849 temperature=20.548 | | Etotal =1245.764 grad(E)=1.423 E(BOND)=275.322 E(ANGL)=204.064 | | E(DIHE)=7.811 E(IMPR)=10.571 E(VDW )=92.491 E(ELEC)=483.328 | | E(HARM)=529.141 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1261362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16161.690 E(kin)=11567.384 temperature=418.579 | | Etotal =-27729.073 grad(E)=29.715 E(BOND)=3976.573 E(ANGL)=2491.687 | | E(DIHE)=862.408 E(IMPR)=170.922 E(VDW )=3475.631 E(ELEC)=-41018.317 | | E(HARM)=2244.000 E(CDIH)=24.519 E(NCS )=0.000 E(NOE )=43.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15841.414 E(kin)=11151.522 temperature=403.531 | | Etotal =-26992.936 grad(E)=31.326 E(BOND)=4252.477 E(ANGL)=2726.589 | | E(DIHE)=863.807 E(IMPR)=175.612 E(VDW )=3400.836 E(ELEC)=-40878.951 | | E(HARM)=2401.249 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=43.675 | | 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)=164.200 E(kin)=162.180 temperature=5.869 | | Etotal =258.681 grad(E)=0.790 E(BOND)=193.886 E(ANGL)=111.624 | | E(DIHE)=2.600 E(IMPR)=4.844 E(VDW )=46.545 E(ELEC)=190.234 | | E(HARM)=77.541 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16322.458 E(kin)=10844.126 temperature=392.407 | | Etotal =-27166.583 grad(E)=31.009 E(BOND)=4195.077 E(ANGL)=2686.380 | | E(DIHE)=865.112 E(IMPR)=176.946 E(VDW )=3331.074 E(ELEC)=-40820.863 | | E(HARM)=2335.997 E(CDIH)=20.502 E(NCS )=0.000 E(NOE )=43.193 | | 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 200 steps ----------------------- | E(kin)+E(total)=1424.154 E(kin)=529.067 temperature=19.145 | | Etotal =1091.204 grad(E)=1.307 E(BOND)=259.514 E(ANGL)=186.777 | | E(DIHE)=6.930 E(IMPR)=9.501 E(VDW )=92.627 E(ELEC)=430.554 | | E(HARM)=461.427 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=4.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.69118 -5.17797 -12.52174 velocity [A/ps] : 0.00045 0.00563 0.03168 ang. mom. [amu A/ps] :-168635.94779 50036.20015 -85056.50390 kin. ener. [Kcal/mol] : 0.57380 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3572 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.69118 -5.17797 -12.52174 velocity [A/ps] : -0.03010 -0.00384 -0.02859 ang. mom. [amu A/ps] :-105909.50019-286396.41724 394253.33036 kin. ener. [Kcal/mol] : 0.96289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.69118 -5.17797 -12.52174 velocity [A/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)=-16272.671 E(kin)=13700.402 temperature=495.765 | | Etotal =-29973.074 grad(E)=29.182 E(BOND)=3976.573 E(ANGL)=2491.687 | | E(DIHE)=862.408 E(IMPR)=170.922 E(VDW )=3475.631 E(ELEC)=-41018.317 | | E(HARM)=0.000 E(CDIH)=24.519 E(NCS )=0.000 E(NOE )=43.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9425.525 E(kin)=13373.068 temperature=483.920 | | Etotal =-22798.593 grad(E)=35.717 E(BOND)=5432.771 E(ANGL)=3453.287 | | E(DIHE)=882.809 E(IMPR)=209.057 E(VDW )=3014.061 E(ELEC)=-39207.177 | | E(HARM)=3340.678 E(CDIH)=31.345 E(NCS )=0.000 E(NOE )=44.577 | | 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)=-12437.537 E(kin)=12687.297 temperature=459.105 | | Etotal =-25124.835 grad(E)=33.540 E(BOND)=4797.730 E(ANGL)=3098.669 | | E(DIHE)=868.668 E(IMPR)=194.194 E(VDW )=3333.848 E(ELEC)=-40076.517 | | E(HARM)=2591.092 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=46.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2292.803 E(kin)=507.124 temperature=18.351 | | Etotal =2077.266 grad(E)=1.618 E(BOND)=335.186 E(ANGL)=265.126 | | E(DIHE)=7.137 E(IMPR)=12.985 E(VDW )=270.520 E(ELEC)=720.642 | | E(HARM)=1110.682 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=2.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1258595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9806.434 E(kin)=13839.257 temperature=500.790 | | Etotal =-23645.691 grad(E)=35.969 E(BOND)=5353.203 E(ANGL)=3538.278 | | E(DIHE)=881.883 E(IMPR)=197.487 E(VDW )=3420.343 E(ELEC)=-39996.981 | | E(HARM)=2884.950 E(CDIH)=28.984 E(NCS )=0.000 E(NOE )=46.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9351.061 E(kin)=13895.300 temperature=502.818 | | Etotal =-23246.361 grad(E)=35.532 E(BOND)=5245.495 E(ANGL)=3423.146 | | E(DIHE)=886.779 E(IMPR)=209.045 E(VDW )=3178.525 E(ELEC)=-39242.064 | | E(HARM)=2980.048 E(CDIH)=25.330 E(NCS )=0.000 E(NOE )=47.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.533 E(kin)=210.712 temperature=7.625 | | Etotal =349.886 grad(E)=0.558 E(BOND)=172.949 E(ANGL)=115.490 | | E(DIHE)=4.342 E(IMPR)=7.853 E(VDW )=106.530 E(ELEC)=312.845 | | E(HARM)=144.356 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10894.299 E(kin)=13291.299 temperature=480.961 | | Etotal =-24185.598 grad(E)=34.536 E(BOND)=5021.613 E(ANGL)=3260.908 | | E(DIHE)=877.723 E(IMPR)=201.619 E(VDW )=3256.187 E(ELEC)=-39659.290 | | E(HARM)=2785.570 E(CDIH)=23.153 E(NCS )=0.000 E(NOE )=46.920 | | 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 100 steps ----------------------- | E(kin)+E(total)=2243.790 E(kin)=718.056 temperature=25.984 | | Etotal =1760.935 grad(E)=1.567 E(BOND)=348.215 E(ANGL)=261.029 | | E(DIHE)=10.812 E(IMPR)=13.049 E(VDW )=219.764 E(ELEC)=694.749 | | E(HARM)=815.505 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=4.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1258351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9761.129 E(kin)=13627.115 temperature=493.113 | | Etotal =-23388.244 grad(E)=35.464 E(BOND)=5213.219 E(ANGL)=3474.492 | | E(DIHE)=873.066 E(IMPR)=211.360 E(VDW )=3471.667 E(ELEC)=-39698.979 | | E(HARM)=2974.660 E(CDIH)=37.699 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9888.575 E(kin)=13801.222 temperature=499.413 | | Etotal =-23689.797 grad(E)=35.123 E(BOND)=5154.001 E(ANGL)=3343.106 | | E(DIHE)=876.554 E(IMPR)=200.448 E(VDW )=3371.790 E(ELEC)=-39643.772 | | E(HARM)=2928.086 E(CDIH)=24.622 E(NCS )=0.000 E(NOE )=55.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.498 E(kin)=178.223 temperature=6.449 | | Etotal =193.433 grad(E)=0.680 E(BOND)=157.038 E(ANGL)=110.123 | | E(DIHE)=3.745 E(IMPR)=7.786 E(VDW )=65.948 E(ELEC)=133.275 | | E(HARM)=42.791 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10559.058 E(kin)=13461.273 temperature=487.112 | | Etotal =-24020.331 grad(E)=34.732 E(BOND)=5065.742 E(ANGL)=3288.307 | | E(DIHE)=877.334 E(IMPR)=201.229 E(VDW )=3294.721 E(ELEC)=-39654.118 | | E(HARM)=2833.075 E(CDIH)=23.643 E(NCS )=0.000 E(NOE )=49.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1892.776 E(kin)=641.955 temperature=23.230 | | Etotal =1460.945 grad(E)=1.367 E(BOND)=304.879 E(ANGL)=225.761 | | E(DIHE)=9.105 E(IMPR)=11.577 E(VDW )=191.355 E(ELEC)=572.502 | | E(HARM)=669.694 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1259703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9988.217 E(kin)=14317.657 temperature=518.101 | | Etotal =-24305.874 grad(E)=33.634 E(BOND)=4817.056 E(ANGL)=3179.891 | | E(DIHE)=869.357 E(IMPR)=207.053 E(VDW )=3475.830 E(ELEC)=-39726.627 | | E(HARM)=2807.402 E(CDIH)=23.467 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9754.786 E(kin)=13871.097 temperature=501.942 | | Etotal =-23625.884 grad(E)=35.102 E(BOND)=5166.414 E(ANGL)=3373.719 | | E(DIHE)=871.844 E(IMPR)=211.355 E(VDW )=3421.748 E(ELEC)=-39673.687 | | E(HARM)=2930.608 E(CDIH)=24.158 E(NCS )=0.000 E(NOE )=47.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.486 E(kin)=166.206 temperature=6.014 | | Etotal =216.550 grad(E)=0.637 E(BOND)=179.917 E(ANGL)=95.792 | | E(DIHE)=2.937 E(IMPR)=4.887 E(VDW )=57.218 E(ELEC)=128.934 | | E(HARM)=75.576 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=6.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10357.990 E(kin)=13563.729 temperature=490.819 | | Etotal =-23921.719 grad(E)=34.824 E(BOND)=5090.910 E(ANGL)=3309.660 | | E(DIHE)=875.961 E(IMPR)=203.761 E(VDW )=3326.478 E(ELEC)=-39659.010 | | E(HARM)=2857.459 E(CDIH)=23.771 E(NCS )=0.000 E(NOE )=49.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1676.389 E(kin)=589.473 temperature=21.331 | | Etotal =1281.275 grad(E)=1.236 E(BOND)=282.323 E(ANGL)=204.665 | | E(DIHE)=8.366 E(IMPR)=11.213 E(VDW )=176.937 E(ELEC)=500.047 | | E(HARM)=582.734 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=6.493 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.05680 -0.01218 -0.01769 ang. mom. [amu A/ps] : 134493.60467 -17840.56548 207407.08536 kin. ener. [Kcal/mol] : 2.04272 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: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.02478 -0.02618 -0.02336 ang. mom. [amu A/ps] :-239293.95985 182573.17569-270843.33681 kin. ener. [Kcal/mol] : 1.02233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1259200 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)=-11610.857 E(kin)=13763.704 temperature=498.056 | | Etotal =-25374.561 grad(E)=33.112 E(BOND)=4817.056 E(ANGL)=3179.891 | | E(DIHE)=2608.072 E(IMPR)=207.053 E(VDW )=3475.830 E(ELEC)=-39726.627 | | E(HARM)=0.000 E(CDIH)=23.467 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1259207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1254997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9386.677 E(kin)=13601.632 temperature=492.191 | | Etotal =-22988.310 grad(E)=34.272 E(BOND)=4990.877 E(ANGL)=3560.443 | | E(DIHE)=2473.289 E(IMPR)=235.824 E(VDW )=2603.253 E(ELEC)=-36951.633 | | E(HARM)=0.000 E(CDIH)=19.381 E(NCS )=0.000 E(NOE )=80.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10503.541 E(kin)=13538.276 temperature=489.898 | | Etotal =-24041.817 grad(E)=33.617 E(BOND)=4950.324 E(ANGL)=3416.013 | | E(DIHE)=2500.357 E(IMPR)=229.443 E(VDW )=3269.178 E(ELEC)=-38491.912 | | E(HARM)=0.000 E(CDIH)=25.498 E(NCS )=0.000 E(NOE )=59.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=756.183 E(kin)=167.837 temperature=6.073 | | Etotal =767.382 grad(E)=0.472 E(BOND)=158.799 E(ANGL)=133.209 | | E(DIHE)=34.039 E(IMPR)=11.673 E(VDW )=316.907 E(ELEC)=875.726 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8082.191 E(kin)=13722.348 temperature=496.559 | | Etotal =-21804.540 grad(E)=35.227 E(BOND)=5067.972 E(ANGL)=3776.098 | | E(DIHE)=2490.089 E(IMPR)=267.944 E(VDW )=1327.934 E(ELEC)=-34818.184 | | E(HARM)=0.000 E(CDIH)=29.715 E(NCS )=0.000 E(NOE )=53.893 | | 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)=-8660.134 E(kin)=13663.802 temperature=494.441 | | Etotal =-22323.936 grad(E)=34.632 E(BOND)=5097.961 E(ANGL)=3684.821 | | E(DIHE)=2478.907 E(IMPR)=260.577 E(VDW )=1891.421 E(ELEC)=-35825.537 | | E(HARM)=0.000 E(CDIH)=23.276 E(NCS )=0.000 E(NOE )=64.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=381.473 E(kin)=128.092 temperature=4.635 | | Etotal =375.186 grad(E)=0.365 E(BOND)=142.377 E(ANGL)=78.969 | | E(DIHE)=10.642 E(IMPR)=14.488 E(VDW )=324.371 E(ELEC)=592.737 | | E(HARM)=0.000 E(CDIH)=5.944 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9581.837 E(kin)=13601.039 temperature=492.169 | | Etotal =-23182.876 grad(E)=34.125 E(BOND)=5024.142 E(ANGL)=3550.417 | | E(DIHE)=2489.632 E(IMPR)=245.010 E(VDW )=2580.300 E(ELEC)=-37158.725 | | E(HARM)=0.000 E(CDIH)=24.387 E(NCS )=0.000 E(NOE )=61.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1099.183 E(kin)=161.949 temperature=5.860 | | Etotal =1050.047 grad(E)=0.660 E(BOND)=167.909 E(ANGL)=173.363 | | E(DIHE)=27.404 E(IMPR)=20.381 E(VDW )=759.853 E(ELEC)=1528.563 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=9.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1236654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7349.301 E(kin)=13818.805 temperature=500.050 | | Etotal =-21168.106 grad(E)=35.681 E(BOND)=5070.210 E(ANGL)=3822.395 | | E(DIHE)=2515.656 E(IMPR)=282.546 E(VDW )=1069.703 E(ELEC)=-34012.752 | | E(HARM)=0.000 E(CDIH)=25.568 E(NCS )=0.000 E(NOE )=58.568 | | 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)=-7709.306 E(kin)=13732.761 temperature=496.936 | | Etotal =-21442.067 grad(E)=35.166 E(BOND)=5177.141 E(ANGL)=3789.396 | | E(DIHE)=2490.337 E(IMPR)=280.002 E(VDW )=1163.664 E(ELEC)=-34422.439 | | E(HARM)=0.000 E(CDIH)=26.622 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=240.644 E(kin)=117.573 temperature=4.255 | | Etotal =259.897 grad(E)=0.430 E(BOND)=124.746 E(ANGL)=70.417 | | E(DIHE)=15.499 E(IMPR)=11.176 E(VDW )=66.743 E(ELEC)=224.591 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8957.660 E(kin)=13644.947 temperature=493.758 | | Etotal =-22602.607 grad(E)=34.472 E(BOND)=5075.142 E(ANGL)=3630.077 | | E(DIHE)=2489.867 E(IMPR)=256.674 E(VDW )=2108.088 E(ELEC)=-36246.629 | | E(HARM)=0.000 E(CDIH)=25.132 E(NCS )=0.000 E(NOE )=59.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1266.478 E(kin)=161.086 temperature=5.829 | | Etotal =1196.247 grad(E)=0.770 E(BOND)=170.835 E(ANGL)=185.421 | | E(DIHE)=24.101 E(IMPR)=24.304 E(VDW )=912.343 E(ELEC)=1799.533 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=9.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7073.185 E(kin)=13774.267 temperature=498.438 | | Etotal =-20847.452 grad(E)=35.614 E(BOND)=5223.042 E(ANGL)=3864.833 | | E(DIHE)=2483.715 E(IMPR)=282.363 E(VDW )=1125.777 E(ELEC)=-33917.960 | | E(HARM)=0.000 E(CDIH)=26.208 E(NCS )=0.000 E(NOE )=64.569 | | 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)=-7191.792 E(kin)=13783.507 temperature=498.772 | | Etotal =-20975.300 grad(E)=35.451 E(BOND)=5224.584 E(ANGL)=3873.946 | | E(DIHE)=2500.539 E(IMPR)=295.156 E(VDW )=1109.077 E(ELEC)=-34067.392 | | E(HARM)=0.000 E(CDIH)=25.743 E(NCS )=0.000 E(NOE )=63.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.088 E(kin)=107.307 temperature=3.883 | | Etotal =122.343 grad(E)=0.378 E(BOND)=127.152 E(ANGL)=68.992 | | E(DIHE)=15.617 E(IMPR)=7.655 E(VDW )=33.090 E(ELEC)=100.128 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=4.580 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8516.193 E(kin)=13679.587 temperature=495.012 | | Etotal =-22195.780 grad(E)=34.717 E(BOND)=5112.503 E(ANGL)=3691.044 | | E(DIHE)=2492.535 E(IMPR)=266.294 E(VDW )=1858.335 E(ELEC)=-35701.820 | | E(HARM)=0.000 E(CDIH)=25.285 E(NCS )=0.000 E(NOE )=60.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1337.662 E(kin)=161.059 temperature=5.828 | | Etotal =1254.401 grad(E)=0.813 E(BOND)=173.545 E(ANGL)=195.261 | | E(DIHE)=22.759 E(IMPR)=27.117 E(VDW )=900.933 E(ELEC)=1822.552 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6888.597 E(kin)=13899.951 temperature=502.986 | | Etotal =-20788.548 grad(E)=35.357 E(BOND)=5251.324 E(ANGL)=3817.212 | | E(DIHE)=2481.860 E(IMPR)=310.155 E(VDW )=1170.875 E(ELEC)=-33908.957 | | E(HARM)=0.000 E(CDIH)=25.289 E(NCS )=0.000 E(NOE )=63.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6898.293 E(kin)=13795.242 temperature=499.197 | | Etotal =-20693.534 grad(E)=35.648 E(BOND)=5267.345 E(ANGL)=3923.849 | | E(DIHE)=2472.176 E(IMPR)=304.753 E(VDW )=1128.711 E(ELEC)=-33878.424 | | E(HARM)=0.000 E(CDIH)=25.203 E(NCS )=0.000 E(NOE )=62.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.397 E(kin)=100.668 temperature=3.643 | | Etotal =98.353 grad(E)=0.359 E(BOND)=108.403 E(ANGL)=66.258 | | E(DIHE)=13.625 E(IMPR)=10.022 E(VDW )=36.319 E(ELEC)=78.660 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=4.270 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-8192.613 E(kin)=13702.718 temperature=495.849 | | Etotal =-21895.331 grad(E)=34.903 E(BOND)=5143.471 E(ANGL)=3737.605 | | E(DIHE)=2488.463 E(IMPR)=273.986 E(VDW )=1712.410 E(ELEC)=-35337.141 | | E(HARM)=0.000 E(CDIH)=25.268 E(NCS )=0.000 E(NOE )=60.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1360.577 E(kin)=157.857 temperature=5.712 | | Etotal =1273.511 grad(E)=0.832 E(BOND)=174.013 E(ANGL)=200.128 | | E(DIHE)=22.756 E(IMPR)=29.069 E(VDW )=857.196 E(ELEC)=1786.214 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6816.589 E(kin)=13745.391 temperature=497.393 | | Etotal =-20561.980 grad(E)=35.282 E(BOND)=5370.102 E(ANGL)=3806.407 | | E(DIHE)=2501.363 E(IMPR)=322.605 E(VDW )=1117.727 E(ELEC)=-33773.789 | | E(HARM)=0.000 E(CDIH)=34.638 E(NCS )=0.000 E(NOE )=58.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6795.166 E(kin)=13803.907 temperature=499.510 | | Etotal =-20599.073 grad(E)=35.637 E(BOND)=5275.787 E(ANGL)=3875.876 | | E(DIHE)=2481.765 E(IMPR)=303.979 E(VDW )=1142.966 E(ELEC)=-33769.470 | | E(HARM)=0.000 E(CDIH)=23.344 E(NCS )=0.000 E(NOE )=66.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.333 E(kin)=92.732 temperature=3.356 | | Etotal =110.798 grad(E)=0.306 E(BOND)=96.708 E(ANGL)=69.459 | | E(DIHE)=11.479 E(IMPR)=8.831 E(VDW )=24.233 E(ELEC)=99.912 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=11.609 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-7959.705 E(kin)=13719.583 temperature=496.459 | | Etotal =-21679.288 grad(E)=35.025 E(BOND)=5165.524 E(ANGL)=3760.650 | | E(DIHE)=2487.347 E(IMPR)=278.985 E(VDW )=1617.503 E(ELEC)=-35075.862 | | E(HARM)=0.000 E(CDIH)=24.948 E(NCS )=0.000 E(NOE )=61.619 | | 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 300 steps ----------------------- | E(kin)+E(total)=1347.180 E(kin)=153.692 temperature=5.562 | | Etotal =1259.740 grad(E)=0.817 E(BOND)=170.951 E(ANGL)=191.925 | | E(DIHE)=21.441 E(IMPR)=29.019 E(VDW )=810.836 E(ELEC)=1732.569 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=8.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1190330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6664.039 E(kin)=13767.351 temperature=498.188 | | Etotal =-20431.390 grad(E)=35.303 E(BOND)=5407.879 E(ANGL)=3904.573 | | E(DIHE)=2504.181 E(IMPR)=290.854 E(VDW )=1086.784 E(ELEC)=-33704.887 | | E(HARM)=0.000 E(CDIH)=23.656 E(NCS )=0.000 E(NOE )=55.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6701.162 E(kin)=13799.713 temperature=499.359 | | Etotal =-20500.875 grad(E)=35.613 E(BOND)=5262.772 E(ANGL)=3905.245 | | E(DIHE)=2512.966 E(IMPR)=303.551 E(VDW )=1139.785 E(ELEC)=-33705.525 | | E(HARM)=0.000 E(CDIH)=25.799 E(NCS )=0.000 E(NOE )=54.532 | | 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)=37.263 E(kin)=70.828 temperature=2.563 | | Etotal =77.385 grad(E)=0.297 E(BOND)=95.612 E(ANGL)=68.689 | | E(DIHE)=12.893 E(IMPR)=7.792 E(VDW )=52.575 E(ELEC)=108.330 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=6.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7779.913 E(kin)=13731.030 temperature=496.873 | | Etotal =-21510.943 grad(E)=35.109 E(BOND)=5179.416 E(ANGL)=3781.307 | | E(DIHE)=2491.007 E(IMPR)=282.494 E(VDW )=1549.257 E(ELEC)=-34880.100 | | E(HARM)=0.000 E(CDIH)=25.069 E(NCS )=0.000 E(NOE )=60.606 | | 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 350 steps ----------------------- | E(kin)+E(total)=1322.790 E(kin)=147.477 temperature=5.337 | | Etotal =1237.390 grad(E)=0.792 E(BOND)=165.871 E(ANGL)=186.567 | | E(DIHE)=22.319 E(IMPR)=28.361 E(VDW )=769.333 E(ELEC)=1674.688 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=8.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6612.980 E(kin)=13748.847 temperature=497.518 | | Etotal =-20361.827 grad(E)=35.603 E(BOND)=5393.475 E(ANGL)=3962.603 | | E(DIHE)=2494.120 E(IMPR)=316.460 E(VDW )=1160.870 E(ELEC)=-33783.249 | | E(HARM)=0.000 E(CDIH)=32.695 E(NCS )=0.000 E(NOE )=61.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6660.151 E(kin)=13812.817 temperature=499.833 | | Etotal =-20472.968 grad(E)=35.584 E(BOND)=5247.125 E(ANGL)=3903.744 | | E(DIHE)=2491.212 E(IMPR)=306.443 E(VDW )=1098.607 E(ELEC)=-33608.388 | | E(HARM)=0.000 E(CDIH)=26.242 E(NCS )=0.000 E(NOE )=62.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.482 E(kin)=67.696 temperature=2.450 | | Etotal =78.358 grad(E)=0.251 E(BOND)=116.016 E(ANGL)=67.146 | | E(DIHE)=9.718 E(IMPR)=8.932 E(VDW )=47.043 E(ELEC)=88.947 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7639.943 E(kin)=13741.253 temperature=497.243 | | Etotal =-21381.196 grad(E)=35.169 E(BOND)=5187.880 E(ANGL)=3796.611 | | E(DIHE)=2491.032 E(IMPR)=285.488 E(VDW )=1492.926 E(ELEC)=-34721.136 | | E(HARM)=0.000 E(CDIH)=25.216 E(NCS )=0.000 E(NOE )=60.787 | | 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 400 steps ----------------------- | E(kin)+E(total)=1291.653 E(kin)=142.602 temperature=5.160 | | Etotal =1207.621 grad(E)=0.763 E(BOND)=162.043 E(ANGL)=180.720 | | E(DIHE)=21.159 E(IMPR)=27.866 E(VDW )=735.104 E(ELEC)=1622.308 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=8.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6630.055 E(kin)=13775.810 temperature=498.494 | | Etotal =-20405.865 grad(E)=35.716 E(BOND)=5360.303 E(ANGL)=3900.969 | | E(DIHE)=2474.729 E(IMPR)=308.546 E(VDW )=1194.088 E(ELEC)=-33755.453 | | E(HARM)=0.000 E(CDIH)=27.251 E(NCS )=0.000 E(NOE )=83.704 | | 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)=-6628.300 E(kin)=13821.773 temperature=500.157 | | Etotal =-20450.073 grad(E)=35.569 E(BOND)=5262.948 E(ANGL)=3922.830 | | E(DIHE)=2487.852 E(IMPR)=316.192 E(VDW )=1165.743 E(ELEC)=-33702.328 | | E(HARM)=0.000 E(CDIH)=26.052 E(NCS )=0.000 E(NOE )=70.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.890 E(kin)=67.732 temperature=2.451 | | Etotal =73.303 grad(E)=0.218 E(BOND)=94.417 E(ANGL)=58.988 | | E(DIHE)=7.144 E(IMPR)=5.622 E(VDW )=29.264 E(ELEC)=71.257 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-7527.538 E(kin)=13750.200 temperature=497.567 | | Etotal =-21277.738 grad(E)=35.213 E(BOND)=5196.221 E(ANGL)=3810.635 | | E(DIHE)=2490.679 E(IMPR)=288.899 E(VDW )=1456.572 E(ELEC)=-34607.935 | | E(HARM)=0.000 E(CDIH)=25.309 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1258.660 E(kin)=138.658 temperature=5.017 | | Etotal =1175.813 grad(E)=0.733 E(BOND)=157.758 E(ANGL)=176.042 | | E(DIHE)=20.115 E(IMPR)=28.051 E(VDW )=700.717 E(ELEC)=1562.860 | | E(HARM)=0.000 E(CDIH)=6.076 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 | ------------------------------------------------------------------------------- NBONDS: found 1179109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6641.115 E(kin)=13806.041 temperature=499.588 | | Etotal =-20447.156 grad(E)=35.713 E(BOND)=5397.271 E(ANGL)=3878.359 | | E(DIHE)=2480.812 E(IMPR)=307.759 E(VDW )=1251.529 E(ELEC)=-33841.655 | | E(HARM)=0.000 E(CDIH)=20.862 E(NCS )=0.000 E(NOE )=57.909 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6662.667 E(kin)=13819.500 temperature=500.075 | | Etotal =-20482.167 grad(E)=35.522 E(BOND)=5248.677 E(ANGL)=3874.060 | | E(DIHE)=2473.108 E(IMPR)=307.708 E(VDW )=1256.641 E(ELEC)=-33737.522 | | E(HARM)=0.000 E(CDIH)=27.259 E(NCS )=0.000 E(NOE )=67.902 | | 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)=39.522 E(kin)=60.632 temperature=2.194 | | Etotal =68.797 grad(E)=0.210 E(BOND)=107.632 E(ANGL)=44.641 | | E(DIHE)=5.353 E(IMPR)=12.835 E(VDW )=27.588 E(ELEC)=96.654 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7441.051 E(kin)=13757.130 temperature=497.818 | | Etotal =-21198.181 grad(E)=35.244 E(BOND)=5201.466 E(ANGL)=3816.978 | | E(DIHE)=2488.922 E(IMPR)=290.780 E(VDW )=1436.579 E(ELEC)=-34520.894 | | E(HARM)=0.000 E(CDIH)=25.504 E(NCS )=0.000 E(NOE )=62.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1221.997 E(kin)=134.548 temperature=4.869 | | Etotal =1140.929 grad(E)=0.705 E(BOND)=154.288 E(ANGL)=168.680 | | E(DIHE)=19.870 E(IMPR)=27.504 E(VDW )=667.516 E(ELEC)=1505.788 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=9.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6493.011 E(kin)=13845.462 temperature=501.014 | | Etotal =-20338.472 grad(E)=35.337 E(BOND)=5314.333 E(ANGL)=3896.668 | | E(DIHE)=2476.518 E(IMPR)=295.891 E(VDW )=1063.818 E(ELEC)=-33453.172 | | E(HARM)=0.000 E(CDIH)=24.330 E(NCS )=0.000 E(NOE )=43.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6568.919 E(kin)=13798.251 temperature=499.306 | | Etotal =-20367.170 grad(E)=35.579 E(BOND)=5258.117 E(ANGL)=3901.001 | | E(DIHE)=2488.712 E(IMPR)=312.522 E(VDW )=1130.735 E(ELEC)=-33538.594 | | E(HARM)=0.000 E(CDIH)=24.498 E(NCS )=0.000 E(NOE )=55.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.151 E(kin)=69.594 temperature=2.518 | | Etotal =114.301 grad(E)=0.237 E(BOND)=111.829 E(ANGL)=57.396 | | E(DIHE)=6.306 E(IMPR)=10.048 E(VDW )=64.976 E(ELEC)=163.262 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-7361.766 E(kin)=13760.868 temperature=497.953 | | Etotal =-21122.635 grad(E)=35.274 E(BOND)=5206.616 E(ANGL)=3824.616 | | E(DIHE)=2488.903 E(IMPR)=292.757 E(VDW )=1408.775 E(ELEC)=-34431.594 | | E(HARM)=0.000 E(CDIH)=25.412 E(NCS )=0.000 E(NOE )=61.879 | | 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 550 steps ----------------------- | E(kin)+E(total)=1192.138 E(kin)=130.528 temperature=4.723 | | Etotal =1114.290 grad(E)=0.683 E(BOND)=151.799 E(ANGL)=163.552 | | E(DIHE)=19.040 E(IMPR)=27.129 E(VDW )=642.794 E(ELEC)=1464.049 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6557.563 E(kin)=13870.241 temperature=501.911 | | Etotal =-20427.804 grad(E)=35.635 E(BOND)=5309.321 E(ANGL)=3906.706 | | E(DIHE)=2493.396 E(IMPR)=318.521 E(VDW )=1236.033 E(ELEC)=-33789.547 | | E(HARM)=0.000 E(CDIH)=29.571 E(NCS )=0.000 E(NOE )=68.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6492.136 E(kin)=13827.424 temperature=500.361 | | Etotal =-20319.560 grad(E)=35.608 E(BOND)=5268.686 E(ANGL)=3931.724 | | E(DIHE)=2473.564 E(IMPR)=314.388 E(VDW )=1155.277 E(ELEC)=-33548.377 | | E(HARM)=0.000 E(CDIH)=26.799 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.648 E(kin)=64.835 temperature=2.346 | | Etotal =85.381 grad(E)=0.230 E(BOND)=105.715 E(ANGL)=45.026 | | E(DIHE)=11.071 E(IMPR)=7.012 E(VDW )=70.195 E(ELEC)=165.047 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-7289.297 E(kin)=13766.414 temperature=498.154 | | Etotal =-21055.712 grad(E)=35.302 E(BOND)=5211.789 E(ANGL)=3833.542 | | E(DIHE)=2487.624 E(IMPR)=294.559 E(VDW )=1387.650 E(ELEC)=-34357.992 | | E(HARM)=0.000 E(CDIH)=25.528 E(NCS )=0.000 E(NOE )=61.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=1166.512 E(kin)=127.696 temperature=4.621 | | Etotal =1089.974 grad(E)=0.664 E(BOND)=149.493 E(ANGL)=159.892 | | E(DIHE)=18.987 E(IMPR)=26.730 E(VDW )=619.735 E(ELEC)=1423.615 | | E(HARM)=0.000 E(CDIH)=6.108 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 1179566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6468.377 E(kin)=13751.917 temperature=497.629 | | Etotal =-20220.293 grad(E)=35.826 E(BOND)=5340.402 E(ANGL)=3974.513 | | E(DIHE)=2472.246 E(IMPR)=331.772 E(VDW )=1359.419 E(ELEC)=-33771.652 | | E(HARM)=0.000 E(CDIH)=24.723 E(NCS )=0.000 E(NOE )=48.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6569.003 E(kin)=13804.711 temperature=499.540 | | Etotal =-20373.714 grad(E)=35.543 E(BOND)=5245.955 E(ANGL)=3908.146 | | E(DIHE)=2473.464 E(IMPR)=326.474 E(VDW )=1292.957 E(ELEC)=-33702.516 | | E(HARM)=0.000 E(CDIH)=27.112 E(NCS )=0.000 E(NOE )=54.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.938 E(kin)=66.579 temperature=2.409 | | Etotal =82.559 grad(E)=0.165 E(BOND)=109.878 E(ANGL)=45.447 | | E(DIHE)=14.899 E(IMPR)=9.429 E(VDW )=53.316 E(ELEC)=89.119 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=6.479 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-7233.890 E(kin)=13769.360 temperature=498.260 | | Etotal =-21003.250 grad(E)=35.321 E(BOND)=5214.417 E(ANGL)=3839.281 | | E(DIHE)=2486.535 E(IMPR)=297.014 E(VDW )=1380.366 E(ELEC)=-34307.571 | | E(HARM)=0.000 E(CDIH)=25.650 E(NCS )=0.000 E(NOE )=61.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=1137.128 E(kin)=124.488 temperature=4.505 | | Etotal =1063.112 grad(E)=0.642 E(BOND)=147.108 E(ANGL)=155.412 | | E(DIHE)=19.081 E(IMPR)=27.179 E(VDW )=596.140 E(ELEC)=1379.094 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=9.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6438.881 E(kin)=13782.024 temperature=498.719 | | Etotal =-20220.905 grad(E)=35.654 E(BOND)=5259.486 E(ANGL)=3878.595 | | E(DIHE)=2491.489 E(IMPR)=326.170 E(VDW )=1226.402 E(ELEC)=-33510.390 | | E(HARM)=0.000 E(CDIH)=30.371 E(NCS )=0.000 E(NOE )=76.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6485.507 E(kin)=13814.702 temperature=499.901 | | Etotal =-20300.209 grad(E)=35.590 E(BOND)=5264.215 E(ANGL)=3924.255 | | E(DIHE)=2497.891 E(IMPR)=316.241 E(VDW )=1325.017 E(ELEC)=-33719.834 | | E(HARM)=0.000 E(CDIH)=26.298 E(NCS )=0.000 E(NOE )=65.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.652 E(kin)=52.283 temperature=1.892 | | Etotal =56.085 grad(E)=0.163 E(BOND)=86.978 E(ANGL)=43.749 | | E(DIHE)=11.384 E(IMPR)=6.998 E(VDW )=56.657 E(ELEC)=97.472 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=10.186 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-7180.434 E(kin)=13772.599 temperature=498.378 | | Etotal =-20953.033 grad(E)=35.340 E(BOND)=5217.974 E(ANGL)=3845.350 | | E(DIHE)=2487.346 E(IMPR)=298.388 E(VDW )=1376.413 E(ELEC)=-34265.590 | | E(HARM)=0.000 E(CDIH)=25.696 E(NCS )=0.000 E(NOE )=61.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1112.602 E(kin)=121.334 temperature=4.391 | | Etotal =1040.426 grad(E)=0.624 E(BOND)=144.222 E(ANGL)=151.801 | | E(DIHE)=18.865 E(IMPR)=26.720 E(VDW )=574.831 E(ELEC)=1337.774 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=9.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6373.848 E(kin)=13873.764 temperature=502.038 | | Etotal =-20247.613 grad(E)=35.452 E(BOND)=5240.644 E(ANGL)=3915.683 | | E(DIHE)=2476.320 E(IMPR)=305.340 E(VDW )=1034.719 E(ELEC)=-33308.260 | | E(HARM)=0.000 E(CDIH)=26.196 E(NCS )=0.000 E(NOE )=61.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6410.762 E(kin)=13810.289 temperature=499.741 | | Etotal =-20221.051 grad(E)=35.616 E(BOND)=5234.482 E(ANGL)=3909.242 | | E(DIHE)=2484.091 E(IMPR)=316.908 E(VDW )=1120.966 E(ELEC)=-33377.552 | | E(HARM)=0.000 E(CDIH)=29.806 E(NCS )=0.000 E(NOE )=61.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.771 E(kin)=60.645 temperature=2.195 | | Etotal =63.490 grad(E)=0.155 E(BOND)=84.666 E(ANGL)=55.023 | | E(DIHE)=11.114 E(IMPR)=6.590 E(VDW )=40.655 E(ELEC)=77.679 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=8.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-7129.123 E(kin)=13775.112 temperature=498.468 | | Etotal =-20904.234 grad(E)=35.358 E(BOND)=5219.075 E(ANGL)=3849.610 | | E(DIHE)=2487.129 E(IMPR)=299.622 E(VDW )=1359.383 E(ELEC)=-34206.387 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=61.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=1091.916 E(kin)=118.634 temperature=4.293 | | Etotal =1021.728 grad(E)=0.609 E(BOND)=141.096 E(ANGL)=148.199 | | E(DIHE)=18.468 E(IMPR)=26.279 E(VDW )=559.082 E(ELEC)=1311.412 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=9.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6353.397 E(kin)=13837.850 temperature=500.739 | | Etotal =-20191.247 grad(E)=35.570 E(BOND)=5181.180 E(ANGL)=3900.779 | | E(DIHE)=2489.539 E(IMPR)=316.997 E(VDW )=1067.912 E(ELEC)=-33256.218 | | E(HARM)=0.000 E(CDIH)=35.252 E(NCS )=0.000 E(NOE )=73.311 | | 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)=-6397.510 E(kin)=13815.928 temperature=499.945 | | Etotal =-20213.438 grad(E)=35.537 E(BOND)=5216.681 E(ANGL)=3928.366 | | E(DIHE)=2486.928 E(IMPR)=309.537 E(VDW )=1106.739 E(ELEC)=-33355.223 | | E(HARM)=0.000 E(CDIH)=28.683 E(NCS )=0.000 E(NOE )=64.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.896 E(kin)=60.654 temperature=2.195 | | Etotal =66.917 grad(E)=0.125 E(BOND)=90.135 E(ANGL)=20.979 | | E(DIHE)=5.901 E(IMPR)=7.631 E(VDW )=56.019 E(ELEC)=67.059 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=14.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-7083.397 E(kin)=13777.663 temperature=498.561 | | Etotal =-20861.059 grad(E)=35.370 E(BOND)=5218.925 E(ANGL)=3854.532 | | E(DIHE)=2487.117 E(IMPR)=300.242 E(VDW )=1343.593 E(ELEC)=-34153.190 | | E(HARM)=0.000 E(CDIH)=26.140 E(NCS )=0.000 E(NOE )=61.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1072.015 E(kin)=116.284 temperature=4.208 | | Etotal =1003.455 grad(E)=0.592 E(BOND)=138.463 E(ANGL)=144.849 | | E(DIHE)=17.942 E(IMPR)=25.628 E(VDW )=544.952 E(ELEC)=1286.485 | | E(HARM)=0.000 E(CDIH)=6.631 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 1179449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6327.759 E(kin)=13954.570 temperature=504.962 | | Etotal =-20282.329 grad(E)=35.415 E(BOND)=5062.455 E(ANGL)=3872.401 | | E(DIHE)=2487.337 E(IMPR)=298.523 E(VDW )=1159.220 E(ELEC)=-33256.031 | | E(HARM)=0.000 E(CDIH)=34.829 E(NCS )=0.000 E(NOE )=58.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6341.515 E(kin)=13816.429 temperature=499.964 | | Etotal =-20157.944 grad(E)=35.551 E(BOND)=5222.236 E(ANGL)=3914.504 | | E(DIHE)=2482.944 E(IMPR)=308.513 E(VDW )=1106.038 E(ELEC)=-33279.413 | | E(HARM)=0.000 E(CDIH)=28.571 E(NCS )=0.000 E(NOE )=58.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.117 E(kin)=68.336 temperature=2.473 | | Etotal =68.901 grad(E)=0.154 E(BOND)=102.025 E(ANGL)=45.107 | | E(DIHE)=6.542 E(IMPR)=6.772 E(VDW )=41.308 E(ELEC)=79.446 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=10.866 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-7039.757 E(kin)=13779.943 temperature=498.643 | | Etotal =-20819.700 grad(E)=35.380 E(BOND)=5219.120 E(ANGL)=3858.060 | | E(DIHE)=2486.871 E(IMPR)=300.729 E(VDW )=1329.619 E(ELEC)=-34101.791 | | E(HARM)=0.000 E(CDIH)=26.283 E(NCS )=0.000 E(NOE )=61.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=1054.582 E(kin)=114.387 temperature=4.139 | | Etotal =987.594 grad(E)=0.577 E(BOND)=136.591 E(ANGL)=141.654 | | E(DIHE)=17.506 E(IMPR)=24.993 E(VDW )=531.722 E(ELEC)=1265.041 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=10.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6355.217 E(kin)=13869.252 temperature=501.875 | | Etotal =-20224.469 grad(E)=35.312 E(BOND)=5093.604 E(ANGL)=3957.580 | | E(DIHE)=2496.600 E(IMPR)=319.813 E(VDW )=1160.743 E(ELEC)=-33337.436 | | E(HARM)=0.000 E(CDIH)=29.180 E(NCS )=0.000 E(NOE )=55.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6386.401 E(kin)=13818.375 temperature=500.034 | | Etotal =-20204.775 grad(E)=35.539 E(BOND)=5223.290 E(ANGL)=3897.743 | | E(DIHE)=2499.664 E(IMPR)=314.143 E(VDW )=1080.285 E(ELEC)=-33304.538 | | E(HARM)=0.000 E(CDIH)=27.746 E(NCS )=0.000 E(NOE )=56.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.072 E(kin)=58.901 temperature=2.131 | | Etotal =59.706 grad(E)=0.218 E(BOND)=94.541 E(ANGL)=65.192 | | E(DIHE)=8.798 E(IMPR)=8.691 E(VDW )=41.893 E(ELEC)=65.363 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=3.682 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-7003.459 E(kin)=13782.078 temperature=498.721 | | Etotal =-20785.537 grad(E)=35.389 E(BOND)=5219.351 E(ANGL)=3860.264 | | E(DIHE)=2487.582 E(IMPR)=301.474 E(VDW )=1315.767 E(ELEC)=-34057.499 | | E(HARM)=0.000 E(CDIH)=26.364 E(NCS )=0.000 E(NOE )=61.159 | | 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 900 steps ----------------------- | E(kin)+E(total)=1035.751 E(kin)=112.373 temperature=4.066 | | Etotal =970.151 grad(E)=0.564 E(BOND)=134.603 E(ANGL)=138.816 | | E(DIHE)=17.388 E(IMPR)=24.568 E(VDW )=519.982 E(ELEC)=1242.984 | | E(HARM)=0.000 E(CDIH)=6.481 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 | ------------------------------------------------------------------------------- NBONDS: found 1181000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6482.650 E(kin)=13937.765 temperature=504.354 | | Etotal =-20420.415 grad(E)=35.117 E(BOND)=5052.101 E(ANGL)=3823.523 | | E(DIHE)=2471.351 E(IMPR)=306.482 E(VDW )=1215.665 E(ELEC)=-33393.379 | | E(HARM)=0.000 E(CDIH)=27.070 E(NCS )=0.000 E(NOE )=76.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6389.982 E(kin)=13833.046 temperature=500.565 | | Etotal =-20223.028 grad(E)=35.581 E(BOND)=5213.889 E(ANGL)=3908.571 | | E(DIHE)=2492.923 E(IMPR)=313.884 E(VDW )=1196.710 E(ELEC)=-33436.949 | | E(HARM)=0.000 E(CDIH)=28.741 E(NCS )=0.000 E(NOE )=59.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.524 E(kin)=80.628 temperature=2.918 | | Etotal =97.775 grad(E)=0.365 E(BOND)=79.936 E(ANGL)=79.080 | | E(DIHE)=15.390 E(IMPR)=12.503 E(VDW )=11.917 E(ELEC)=50.559 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=10.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6971.171 E(kin)=13784.761 temperature=498.818 | | Etotal =-20755.931 grad(E)=35.399 E(BOND)=5219.064 E(ANGL)=3862.807 | | E(DIHE)=2487.863 E(IMPR)=302.127 E(VDW )=1309.501 E(ELEC)=-34024.839 | | E(HARM)=0.000 E(CDIH)=26.489 E(NCS )=0.000 E(NOE )=61.056 | | 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 950 steps ----------------------- | E(kin)+E(total)=1017.435 E(kin)=111.511 temperature=4.035 | | Etotal =952.857 grad(E)=0.557 E(BOND)=132.296 E(ANGL)=136.752 | | E(DIHE)=17.329 E(IMPR)=24.243 E(VDW )=506.818 E(ELEC)=1217.797 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=9.884 | | 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 1182312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6321.076 E(kin)=13751.320 temperature=497.608 | | Etotal =-20072.396 grad(E)=35.596 E(BOND)=5107.746 E(ANGL)=4031.961 | | E(DIHE)=2506.924 E(IMPR)=320.764 E(VDW )=1128.242 E(ELEC)=-33261.149 | | E(HARM)=0.000 E(CDIH)=31.448 E(NCS )=0.000 E(NOE )=61.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6407.208 E(kin)=13794.244 temperature=499.161 | | Etotal =-20201.453 grad(E)=35.593 E(BOND)=5215.162 E(ANGL)=3900.860 | | E(DIHE)=2494.727 E(IMPR)=326.416 E(VDW )=1166.653 E(ELEC)=-33396.488 | | E(HARM)=0.000 E(CDIH)=26.372 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.855 E(kin)=75.278 temperature=2.724 | | Etotal =106.067 grad(E)=0.304 E(BOND)=84.500 E(ANGL)=87.729 | | E(DIHE)=11.820 E(IMPR)=7.146 E(VDW )=21.867 E(ELEC)=67.597 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6942.973 E(kin)=13785.235 temperature=498.835 | | Etotal =-20728.208 grad(E)=35.409 E(BOND)=5218.869 E(ANGL)=3864.710 | | E(DIHE)=2488.206 E(IMPR)=303.341 E(VDW )=1302.358 E(ELEC)=-33993.421 | | E(HARM)=0.000 E(CDIH)=26.483 E(NCS )=0.000 E(NOE )=61.246 | | 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 1000 steps ----------------------- | E(kin)+E(total)=999.394 E(kin)=110.003 temperature=3.981 | | Etotal =936.860 grad(E)=0.549 E(BOND)=130.326 E(ANGL)=134.980 | | E(DIHE)=17.161 E(IMPR)=24.268 E(VDW )=494.990 E(ELEC)=1194.931 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6332.463 E(kin)=13763.219 temperature=498.038 | | Etotal =-20095.681 grad(E)=35.817 E(BOND)=5138.434 E(ANGL)=3879.843 | | E(DIHE)=2480.309 E(IMPR)=325.363 E(VDW )=1090.164 E(ELEC)=-33119.450 | | E(HARM)=0.000 E(CDIH)=35.003 E(NCS )=0.000 E(NOE )=74.653 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6251.720 E(kin)=13821.533 temperature=500.148 | | Etotal =-20073.253 grad(E)=35.701 E(BOND)=5242.893 E(ANGL)=3890.264 | | E(DIHE)=2505.562 E(IMPR)=317.722 E(VDW )=1079.736 E(ELEC)=-33202.390 | | E(HARM)=0.000 E(CDIH)=25.688 E(NCS )=0.000 E(NOE )=67.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.437 E(kin)=66.960 temperature=2.423 | | Etotal =86.725 grad(E)=0.252 E(BOND)=91.579 E(ANGL)=70.610 | | E(DIHE)=17.969 E(IMPR)=12.154 E(VDW )=44.471 E(ELEC)=78.938 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6910.056 E(kin)=13786.963 temperature=498.897 | | Etotal =-20697.019 grad(E)=35.423 E(BOND)=5220.013 E(ANGL)=3865.927 | | E(DIHE)=2489.033 E(IMPR)=304.026 E(VDW )=1291.757 E(ELEC)=-33955.753 | | E(HARM)=0.000 E(CDIH)=26.445 E(NCS )=0.000 E(NOE )=61.532 | | 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 1050 steps ----------------------- | E(kin)+E(total)=986.424 E(kin)=108.617 temperature=3.930 | | Etotal =925.053 grad(E)=0.542 E(BOND)=128.847 E(ANGL)=132.737 | | E(DIHE)=17.593 E(IMPR)=24.027 E(VDW )=485.478 E(ELEC)=1178.364 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=9.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6441.482 E(kin)=13890.301 temperature=502.637 | | Etotal =-20331.783 grad(E)=35.383 E(BOND)=5077.032 E(ANGL)=3899.478 | | E(DIHE)=2493.008 E(IMPR)=316.019 E(VDW )=1237.822 E(ELEC)=-33464.553 | | E(HARM)=0.000 E(CDIH)=31.608 E(NCS )=0.000 E(NOE )=77.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6389.509 E(kin)=13832.078 temperature=500.530 | | Etotal =-20221.588 grad(E)=35.634 E(BOND)=5219.177 E(ANGL)=3849.755 | | E(DIHE)=2486.319 E(IMPR)=321.681 E(VDW )=1188.467 E(ELEC)=-33378.104 | | E(HARM)=0.000 E(CDIH)=27.371 E(NCS )=0.000 E(NOE )=63.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.844 E(kin)=59.260 temperature=2.144 | | Etotal =74.782 grad(E)=0.177 E(BOND)=101.834 E(ANGL)=54.389 | | E(DIHE)=14.502 E(IMPR)=4.745 E(VDW )=42.066 E(ELEC)=105.447 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6886.395 E(kin)=13789.014 temperature=498.972 | | Etotal =-20675.409 grad(E)=35.432 E(BOND)=5219.975 E(ANGL)=3865.191 | | E(DIHE)=2488.909 E(IMPR)=304.829 E(VDW )=1287.062 E(ELEC)=-33929.496 | | E(HARM)=0.000 E(CDIH)=26.487 E(NCS )=0.000 E(NOE )=61.633 | | 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 1100 steps ----------------------- | E(kin)+E(total)=969.886 E(kin)=107.282 temperature=3.882 | | Etotal =909.334 grad(E)=0.533 E(BOND)=127.743 E(ANGL)=130.246 | | E(DIHE)=17.474 E(IMPR)=23.782 E(VDW )=474.889 E(ELEC)=1157.760 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=9.726 | | 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 1180815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6578.293 E(kin)=13764.710 temperature=498.092 | | Etotal =-20343.003 grad(E)=35.552 E(BOND)=5175.372 E(ANGL)=3875.670 | | E(DIHE)=2484.725 E(IMPR)=333.062 E(VDW )=1178.175 E(ELEC)=-33487.079 | | E(HARM)=0.000 E(CDIH)=37.499 E(NCS )=0.000 E(NOE )=59.573 | | 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)=-6550.667 E(kin)=13832.495 temperature=500.545 | | Etotal =-20383.163 grad(E)=35.472 E(BOND)=5189.766 E(ANGL)=3859.455 | | E(DIHE)=2492.772 E(IMPR)=324.909 E(VDW )=1138.771 E(ELEC)=-33478.726 | | E(HARM)=0.000 E(CDIH)=22.674 E(NCS )=0.000 E(NOE )=67.214 | | 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)=43.339 E(kin)=70.674 temperature=2.557 | | Etotal =66.837 grad(E)=0.137 E(BOND)=85.829 E(ANGL)=50.769 | | E(DIHE)=5.423 E(IMPR)=10.106 E(VDW )=41.551 E(ELEC)=70.175 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6871.798 E(kin)=13790.904 temperature=499.040 | | Etotal =-20662.702 grad(E)=35.434 E(BOND)=5218.661 E(ANGL)=3864.942 | | E(DIHE)=2489.077 E(IMPR)=305.702 E(VDW )=1280.615 E(ELEC)=-33909.897 | | E(HARM)=0.000 E(CDIH)=26.322 E(NCS )=0.000 E(NOE )=61.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=951.078 E(kin)=106.324 temperature=3.847 | | Etotal =891.450 grad(E)=0.522 E(BOND)=126.361 E(ANGL)=127.828 | | E(DIHE)=17.145 E(IMPR)=23.711 E(VDW )=465.514 E(ELEC)=1136.131 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=9.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6510.245 E(kin)=13887.491 temperature=502.535 | | Etotal =-20397.736 grad(E)=35.376 E(BOND)=5008.984 E(ANGL)=3893.296 | | E(DIHE)=2458.150 E(IMPR)=325.521 E(VDW )=1310.840 E(ELEC)=-33473.177 | | E(HARM)=0.000 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=62.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6516.388 E(kin)=13811.438 temperature=499.783 | | Etotal =-20327.826 grad(E)=35.485 E(BOND)=5171.805 E(ANGL)=3873.100 | | E(DIHE)=2485.128 E(IMPR)=333.536 E(VDW )=1284.597 E(ELEC)=-33563.858 | | E(HARM)=0.000 E(CDIH)=30.353 E(NCS )=0.000 E(NOE )=57.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.451 E(kin)=56.009 temperature=2.027 | | Etotal =59.596 grad(E)=0.108 E(BOND)=95.073 E(ANGL)=59.351 | | E(DIHE)=7.419 E(IMPR)=7.987 E(VDW )=31.680 E(ELEC)=69.489 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6856.989 E(kin)=13791.760 temperature=499.071 | | Etotal =-20648.749 grad(E)=35.436 E(BOND)=5216.709 E(ANGL)=3865.282 | | E(DIHE)=2488.913 E(IMPR)=306.862 E(VDW )=1280.781 E(ELEC)=-33895.479 | | E(HARM)=0.000 E(CDIH)=26.490 E(NCS )=0.000 E(NOE )=61.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=933.787 E(kin)=104.791 temperature=3.792 | | Etotal =875.327 grad(E)=0.511 E(BOND)=125.563 E(ANGL)=125.732 | | E(DIHE)=16.871 E(IMPR)=23.925 E(VDW )=455.760 E(ELEC)=1114.448 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=9.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6416.966 E(kin)=13792.864 temperature=499.111 | | Etotal =-20209.830 grad(E)=35.629 E(BOND)=5240.313 E(ANGL)=3847.795 | | E(DIHE)=2467.310 E(IMPR)=320.361 E(VDW )=1156.515 E(ELEC)=-33330.153 | | E(HARM)=0.000 E(CDIH)=31.776 E(NCS )=0.000 E(NOE )=56.252 | | 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)=-6516.447 E(kin)=13805.366 temperature=499.563 | | Etotal =-20321.812 grad(E)=35.452 E(BOND)=5190.905 E(ANGL)=3837.028 | | E(DIHE)=2461.247 E(IMPR)=314.942 E(VDW )=1257.963 E(ELEC)=-33473.819 | | E(HARM)=0.000 E(CDIH)=23.605 E(NCS )=0.000 E(NOE )=66.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.640 E(kin)=56.515 temperature=2.045 | | Etotal =81.464 grad(E)=0.144 E(BOND)=105.681 E(ANGL)=62.421 | | E(DIHE)=11.770 E(IMPR)=4.605 E(VDW )=47.739 E(ELEC)=139.448 | | E(HARM)=0.000 E(CDIH)=4.631 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6843.367 E(kin)=13792.304 temperature=499.091 | | Etotal =-20635.672 grad(E)=35.437 E(BOND)=5215.677 E(ANGL)=3864.152 | | E(DIHE)=2487.806 E(IMPR)=307.185 E(VDW )=1279.868 E(ELEC)=-33878.613 | | E(HARM)=0.000 E(CDIH)=26.374 E(NCS )=0.000 E(NOE )=61.879 | | 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 1250 steps ----------------------- | E(kin)+E(total)=917.412 E(kin)=103.329 temperature=3.739 | | Etotal =860.186 grad(E)=0.502 E(BOND)=124.931 E(ANGL)=123.946 | | E(DIHE)=17.555 E(IMPR)=23.513 E(VDW )=446.676 E(ELEC)=1095.408 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=9.412 | | 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 1179532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6347.801 E(kin)=13859.274 temperature=501.514 | | Etotal =-20207.075 grad(E)=35.514 E(BOND)=5217.673 E(ANGL)=3829.192 | | E(DIHE)=2468.206 E(IMPR)=318.060 E(VDW )=1179.117 E(ELEC)=-33315.987 | | E(HARM)=0.000 E(CDIH)=21.947 E(NCS )=0.000 E(NOE )=74.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6414.013 E(kin)=13809.869 temperature=499.726 | | Etotal =-20223.882 grad(E)=35.542 E(BOND)=5189.103 E(ANGL)=3826.286 | | E(DIHE)=2478.952 E(IMPR)=309.507 E(VDW )=1086.959 E(ELEC)=-33193.459 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=56.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.706 E(kin)=48.668 temperature=1.761 | | Etotal =69.599 grad(E)=0.108 E(BOND)=92.225 E(ANGL)=55.389 | | E(DIHE)=10.355 E(IMPR)=4.933 E(VDW )=28.949 E(ELEC)=101.701 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6826.854 E(kin)=13792.980 temperature=499.115 | | Etotal =-20619.834 grad(E)=35.441 E(BOND)=5214.655 E(ANGL)=3862.695 | | E(DIHE)=2487.466 E(IMPR)=307.274 E(VDW )=1272.449 E(ELEC)=-33852.261 | | E(HARM)=0.000 E(CDIH)=26.218 E(NCS )=0.000 E(NOE )=61.670 | | 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 1300 steps ----------------------- | E(kin)+E(total)=903.432 E(kin)=101.827 temperature=3.685 | | Etotal =847.301 grad(E)=0.493 E(BOND)=123.938 E(ANGL)=122.241 | | E(DIHE)=17.417 E(IMPR)=23.081 E(VDW )=439.607 E(ELEC)=1082.371 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=9.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6432.043 E(kin)=13745.761 temperature=497.406 | | Etotal =-20177.804 grad(E)=35.527 E(BOND)=5195.095 E(ANGL)=3843.087 | | E(DIHE)=2441.597 E(IMPR)=323.993 E(VDW )=1240.903 E(ELEC)=-33328.043 | | E(HARM)=0.000 E(CDIH)=37.404 E(NCS )=0.000 E(NOE )=68.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6421.199 E(kin)=13824.945 temperature=500.272 | | Etotal =-20246.144 grad(E)=35.541 E(BOND)=5178.060 E(ANGL)=3832.118 | | E(DIHE)=2466.007 E(IMPR)=319.523 E(VDW )=1175.664 E(ELEC)=-33307.239 | | E(HARM)=0.000 E(CDIH)=26.516 E(NCS )=0.000 E(NOE )=63.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.002 E(kin)=62.296 temperature=2.254 | | Etotal =60.807 grad(E)=0.130 E(BOND)=77.770 E(ANGL)=57.691 | | E(DIHE)=10.033 E(IMPR)=8.401 E(VDW )=32.638 E(ELEC)=74.834 | | E(HARM)=0.000 E(CDIH)=6.352 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6811.830 E(kin)=13794.164 temperature=499.158 | | Etotal =-20605.993 grad(E)=35.445 E(BOND)=5213.300 E(ANGL)=3861.563 | | E(DIHE)=2486.671 E(IMPR)=307.728 E(VDW )=1268.864 E(ELEC)=-33832.075 | | E(HARM)=0.000 E(CDIH)=26.229 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 1350 steps ----------------------- | E(kin)+E(total)=889.872 E(kin)=100.821 temperature=3.648 | | Etotal =834.533 grad(E)=0.485 E(BOND)=122.734 E(ANGL)=120.607 | | E(DIHE)=17.671 E(IMPR)=22.824 E(VDW )=431.822 E(ELEC)=1067.211 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=9.278 | | 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 1177433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6413.616 E(kin)=13793.975 temperature=499.151 | | Etotal =-20207.591 grad(E)=35.648 E(BOND)=5291.455 E(ANGL)=3857.258 | | E(DIHE)=2443.388 E(IMPR)=335.525 E(VDW )=1189.557 E(ELEC)=-33422.402 | | E(HARM)=0.000 E(CDIH)=38.973 E(NCS )=0.000 E(NOE )=58.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6415.916 E(kin)=13817.874 temperature=500.016 | | Etotal =-20233.790 grad(E)=35.493 E(BOND)=5182.400 E(ANGL)=3818.100 | | E(DIHE)=2453.952 E(IMPR)=318.581 E(VDW )=1219.477 E(ELEC)=-33322.315 | | E(HARM)=0.000 E(CDIH)=30.176 E(NCS )=0.000 E(NOE )=65.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.863 E(kin)=68.643 temperature=2.484 | | Etotal =69.287 grad(E)=0.143 E(BOND)=75.253 E(ANGL)=57.655 | | E(DIHE)=9.353 E(IMPR)=8.251 E(VDW )=23.145 E(ELEC)=59.142 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=2.862 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-6797.690 E(kin)=13795.010 temperature=499.189 | | Etotal =-20592.700 grad(E)=35.446 E(BOND)=5212.196 E(ANGL)=3860.011 | | E(DIHE)=2485.502 E(IMPR)=308.115 E(VDW )=1267.100 E(ELEC)=-33813.869 | | E(HARM)=0.000 E(CDIH)=26.370 E(NCS )=0.000 E(NOE )=61.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=876.944 E(kin)=99.947 temperature=3.617 | | Etotal =822.506 grad(E)=0.477 E(BOND)=121.494 E(ANGL)=119.207 | | E(DIHE)=18.469 E(IMPR)=22.557 E(VDW )=424.162 E(ELEC)=1052.301 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6301.486 E(kin)=13804.836 temperature=499.544 | | Etotal =-20106.322 grad(E)=35.533 E(BOND)=5272.225 E(ANGL)=3863.176 | | E(DIHE)=2463.318 E(IMPR)=316.401 E(VDW )=1160.066 E(ELEC)=-33257.313 | | E(HARM)=0.000 E(CDIH)=24.216 E(NCS )=0.000 E(NOE )=51.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.300 E(kin)=13804.204 temperature=499.521 | | Etotal =-20191.505 grad(E)=35.430 E(BOND)=5166.562 E(ANGL)=3846.234 | | E(DIHE)=2459.095 E(IMPR)=314.121 E(VDW )=1219.509 E(ELEC)=-33286.023 | | E(HARM)=0.000 E(CDIH)=28.225 E(NCS )=0.000 E(NOE )=60.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.621 E(kin)=60.762 temperature=2.199 | | Etotal =71.961 grad(E)=0.188 E(BOND)=84.409 E(ANGL)=51.161 | | E(DIHE)=7.595 E(IMPR)=6.507 E(VDW )=22.616 E(ELEC)=62.920 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6783.538 E(kin)=13795.328 temperature=499.200 | | Etotal =-20578.866 grad(E)=35.446 E(BOND)=5210.622 E(ANGL)=3859.536 | | E(DIHE)=2484.592 E(IMPR)=308.322 E(VDW )=1265.459 E(ELEC)=-33795.667 | | E(HARM)=0.000 E(CDIH)=26.434 E(NCS )=0.000 E(NOE )=61.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=864.963 E(kin)=98.869 temperature=3.578 | | Etotal =811.619 grad(E)=0.470 E(BOND)=120.693 E(ANGL)=117.545 | | E(DIHE)=18.829 E(IMPR)=22.225 E(VDW )=416.896 E(ELEC)=1038.540 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6449.059 E(kin)=13930.260 temperature=504.083 | | Etotal =-20379.319 grad(E)=35.045 E(BOND)=5198.590 E(ANGL)=3685.361 | | E(DIHE)=2495.960 E(IMPR)=330.715 E(VDW )=1171.170 E(ELEC)=-33347.278 | | E(HARM)=0.000 E(CDIH)=24.349 E(NCS )=0.000 E(NOE )=61.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.740 E(kin)=13836.747 temperature=500.699 | | Etotal =-20224.487 grad(E)=35.429 E(BOND)=5169.944 E(ANGL)=3827.768 | | E(DIHE)=2483.899 E(IMPR)=325.441 E(VDW )=1135.290 E(ELEC)=-33257.070 | | E(HARM)=0.000 E(CDIH)=26.013 E(NCS )=0.000 E(NOE )=64.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.692 E(kin)=61.345 temperature=2.220 | | Etotal =77.240 grad(E)=0.263 E(BOND)=79.300 E(ANGL)=54.976 | | E(DIHE)=12.943 E(IMPR)=6.385 E(VDW )=48.494 E(ELEC)=57.357 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6770.345 E(kin)=13796.708 temperature=499.250 | | Etotal =-20567.053 grad(E)=35.445 E(BOND)=5209.266 E(ANGL)=3858.477 | | E(DIHE)=2484.569 E(IMPR)=308.893 E(VDW )=1261.120 E(ELEC)=-33777.714 | | E(HARM)=0.000 E(CDIH)=26.420 E(NCS )=0.000 E(NOE )=61.916 | | 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 1500 steps ----------------------- | E(kin)+E(total)=853.431 E(kin)=98.133 temperature=3.551 | | Etotal =800.633 grad(E)=0.464 E(BOND)=119.767 E(ANGL)=116.145 | | E(DIHE)=18.664 E(IMPR)=22.097 E(VDW )=410.650 E(ELEC)=1025.705 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=9.092 | | 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 1181759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6287.150 E(kin)=13841.352 temperature=500.865 | | Etotal =-20128.502 grad(E)=35.292 E(BOND)=5256.043 E(ANGL)=3750.825 | | E(DIHE)=2475.926 E(IMPR)=312.943 E(VDW )=1208.679 E(ELEC)=-33209.974 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=62.587 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6326.245 E(kin)=13796.299 temperature=499.235 | | Etotal =-20122.544 grad(E)=35.460 E(BOND)=5166.158 E(ANGL)=3818.566 | | E(DIHE)=2477.969 E(IMPR)=318.390 E(VDW )=1144.362 E(ELEC)=-33131.496 | | E(HARM)=0.000 E(CDIH)=26.744 E(NCS )=0.000 E(NOE )=56.763 | | 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)=62.177 E(kin)=71.847 temperature=2.600 | | Etotal =76.891 grad(E)=0.198 E(BOND)=78.899 E(ANGL)=48.461 | | E(DIHE)=6.174 E(IMPR)=7.770 E(VDW )=34.043 E(ELEC)=72.893 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=5.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6756.019 E(kin)=13796.695 temperature=499.249 | | Etotal =-20552.714 grad(E)=35.446 E(BOND)=5207.876 E(ANGL)=3857.189 | | E(DIHE)=2484.356 E(IMPR)=309.199 E(VDW )=1257.354 E(ELEC)=-33756.868 | | E(HARM)=0.000 E(CDIH)=26.431 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 1550 steps ----------------------- | E(kin)+E(total)=843.286 E(kin)=97.396 temperature=3.524 | | Etotal =791.640 grad(E)=0.458 E(BOND)=118.913 E(ANGL)=114.804 | | E(DIHE)=18.430 E(IMPR)=21.847 E(VDW )=404.545 E(ELEC)=1015.549 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=9.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6294.072 E(kin)=13822.802 temperature=500.194 | | Etotal =-20116.874 grad(E)=35.244 E(BOND)=5188.418 E(ANGL)=3855.405 | | E(DIHE)=2461.624 E(IMPR)=335.064 E(VDW )=1203.285 E(ELEC)=-33233.530 | | E(HARM)=0.000 E(CDIH)=20.937 E(NCS )=0.000 E(NOE )=51.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6368.086 E(kin)=13816.855 temperature=499.979 | | Etotal =-20184.941 grad(E)=35.422 E(BOND)=5136.018 E(ANGL)=3825.646 | | E(DIHE)=2478.931 E(IMPR)=318.613 E(VDW )=1233.367 E(ELEC)=-33252.051 | | E(HARM)=0.000 E(CDIH)=23.840 E(NCS )=0.000 E(NOE )=50.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.089 E(kin)=78.789 temperature=2.851 | | Etotal =93.952 grad(E)=0.197 E(BOND)=72.420 E(ANGL)=50.237 | | E(DIHE)=12.863 E(IMPR)=8.680 E(VDW )=47.144 E(ELEC)=73.781 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=5.391 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-6743.896 E(kin)=13797.325 temperature=499.272 | | Etotal =-20541.221 grad(E)=35.445 E(BOND)=5205.630 E(ANGL)=3856.204 | | E(DIHE)=2484.186 E(IMPR)=309.494 E(VDW )=1256.604 E(ELEC)=-33741.093 | | E(HARM)=0.000 E(CDIH)=26.350 E(NCS )=0.000 E(NOE )=61.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=832.815 E(kin)=96.932 temperature=3.508 | | Etotal =781.972 grad(E)=0.452 E(BOND)=118.400 E(ANGL)=113.477 | | E(DIHE)=18.306 E(IMPR)=21.620 E(VDW )=398.283 E(ELEC)=1003.492 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6332.352 E(kin)=13881.114 temperature=502.304 | | Etotal =-20213.466 grad(E)=35.117 E(BOND)=5090.425 E(ANGL)=3810.283 | | E(DIHE)=2488.700 E(IMPR)=331.053 E(VDW )=1030.535 E(ELEC)=-33049.993 | | E(HARM)=0.000 E(CDIH)=28.751 E(NCS )=0.000 E(NOE )=56.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6389.144 E(kin)=13823.115 temperature=500.206 | | Etotal =-20212.260 grad(E)=35.399 E(BOND)=5132.442 E(ANGL)=3823.254 | | E(DIHE)=2468.648 E(IMPR)=320.057 E(VDW )=1079.231 E(ELEC)=-33123.313 | | E(HARM)=0.000 E(CDIH)=29.243 E(NCS )=0.000 E(NOE )=58.178 | | 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)=50.184 E(kin)=62.891 temperature=2.276 | | Etotal =71.833 grad(E)=0.231 E(BOND)=55.615 E(ANGL)=49.755 | | E(DIHE)=9.749 E(IMPR)=5.567 E(VDW )=40.499 E(ELEC)=76.686 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=2.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6733.146 E(kin)=13798.107 temperature=499.301 | | Etotal =-20531.253 grad(E)=35.444 E(BOND)=5203.412 E(ANGL)=3855.205 | | E(DIHE)=2483.715 E(IMPR)=309.814 E(VDW )=1251.229 E(ELEC)=-33722.372 | | E(HARM)=0.000 E(CDIH)=26.437 E(NCS )=0.000 E(NOE )=61.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=822.398 E(kin)=96.179 temperature=3.480 | | Etotal =772.196 grad(E)=0.447 E(BOND)=117.664 E(ANGL)=112.222 | | E(DIHE)=18.302 E(IMPR)=21.389 E(VDW )=393.442 E(ELEC)=993.919 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6447.340 E(kin)=13791.263 temperature=499.053 | | Etotal =-20238.602 grad(E)=35.231 E(BOND)=5100.589 E(ANGL)=3828.389 | | E(DIHE)=2469.745 E(IMPR)=349.559 E(VDW )=1171.054 E(ELEC)=-33255.061 | | E(HARM)=0.000 E(CDIH)=22.395 E(NCS )=0.000 E(NOE )=74.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6392.235 E(kin)=13830.254 temperature=500.464 | | Etotal =-20222.489 grad(E)=35.407 E(BOND)=5149.712 E(ANGL)=3777.043 | | E(DIHE)=2472.458 E(IMPR)=324.023 E(VDW )=1112.622 E(ELEC)=-33156.205 | | E(HARM)=0.000 E(CDIH)=28.123 E(NCS )=0.000 E(NOE )=69.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.702 E(kin)=59.975 temperature=2.170 | | Etotal =77.911 grad(E)=0.201 E(BOND)=65.164 E(ANGL)=53.969 | | E(DIHE)=12.588 E(IMPR)=8.560 E(VDW )=97.493 E(ELEC)=135.918 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=8.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6723.120 E(kin)=13799.052 temperature=499.335 | | Etotal =-20522.172 grad(E)=35.442 E(BOND)=5201.833 E(ANGL)=3852.906 | | E(DIHE)=2483.384 E(IMPR)=310.232 E(VDW )=1247.152 E(ELEC)=-33705.720 | | E(HARM)=0.000 E(CDIH)=26.487 E(NCS )=0.000 E(NOE )=61.554 | | 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 1700 steps ----------------------- | E(kin)+E(total)=812.317 E(kin)=95.466 temperature=3.455 | | Etotal =762.659 grad(E)=0.442 E(BOND)=116.811 E(ANGL)=111.729 | | E(DIHE)=18.258 E(IMPR)=21.259 E(VDW )=388.679 E(ELEC)=984.130 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=9.147 | | 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 1182776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6349.514 E(kin)=13713.129 temperature=496.226 | | Etotal =-20062.643 grad(E)=35.799 E(BOND)=5163.175 E(ANGL)=3858.134 | | E(DIHE)=2474.120 E(IMPR)=309.786 E(VDW )=1083.799 E(ELEC)=-33054.488 | | E(HARM)=0.000 E(CDIH)=36.079 E(NCS )=0.000 E(NOE )=66.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6380.938 E(kin)=13807.600 temperature=499.644 | | Etotal =-20188.538 grad(E)=35.410 E(BOND)=5142.613 E(ANGL)=3784.508 | | E(DIHE)=2473.692 E(IMPR)=329.330 E(VDW )=1161.558 E(ELEC)=-33177.096 | | E(HARM)=0.000 E(CDIH)=28.790 E(NCS )=0.000 E(NOE )=68.066 | | 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)=25.627 E(kin)=70.022 temperature=2.534 | | Etotal =73.841 grad(E)=0.304 E(BOND)=63.242 E(ANGL)=67.093 | | E(DIHE)=5.218 E(IMPR)=17.950 E(VDW )=33.654 E(ELEC)=55.164 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-6713.343 E(kin)=13799.296 temperature=499.344 | | Etotal =-20512.639 grad(E)=35.442 E(BOND)=5200.141 E(ANGL)=3850.952 | | E(DIHE)=2483.107 E(IMPR)=310.777 E(VDW )=1244.707 E(ELEC)=-33690.617 | | E(HARM)=0.000 E(CDIH)=26.553 E(NCS )=0.000 E(NOE )=61.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=802.667 E(kin)=94.844 temperature=3.432 | | Etotal =753.841 grad(E)=0.439 E(BOND)=116.046 E(ANGL)=111.289 | | E(DIHE)=18.090 E(IMPR)=21.409 E(VDW )=383.394 E(ELEC)=974.004 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=9.137 | | 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 1182419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6265.544 E(kin)=13698.847 temperature=495.709 | | Etotal =-19964.391 grad(E)=35.853 E(BOND)=5190.894 E(ANGL)=3821.024 | | E(DIHE)=2465.650 E(IMPR)=332.675 E(VDW )=1046.436 E(ELEC)=-32914.204 | | E(HARM)=0.000 E(CDIH)=32.576 E(NCS )=0.000 E(NOE )=60.558 | | 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)=-6326.501 E(kin)=13807.416 temperature=499.637 | | Etotal =-20133.917 grad(E)=35.387 E(BOND)=5131.074 E(ANGL)=3829.903 | | E(DIHE)=2479.191 E(IMPR)=323.703 E(VDW )=1026.481 E(ELEC)=-33016.560 | | E(HARM)=0.000 E(CDIH)=24.815 E(NCS )=0.000 E(NOE )=67.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.229 E(kin)=73.635 temperature=2.665 | | Etotal =81.497 grad(E)=0.340 E(BOND)=66.116 E(ANGL)=64.753 | | E(DIHE)=13.131 E(IMPR)=8.098 E(VDW )=25.528 E(ELEC)=47.226 | | E(HARM)=0.000 E(CDIH)=4.396 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 1800 steps ----------------------------- | E(kin)+E(total)=-6702.597 E(kin)=13799.522 temperature=499.352 | | Etotal =-20502.119 grad(E)=35.440 E(BOND)=5198.223 E(ANGL)=3850.367 | | E(DIHE)=2482.999 E(IMPR)=311.136 E(VDW )=1238.645 E(ELEC)=-33671.893 | | E(HARM)=0.000 E(CDIH)=26.504 E(NCS )=0.000 E(NOE )=61.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=793.998 E(kin)=94.329 temperature=3.413 | | Etotal =746.022 grad(E)=0.437 E(BOND)=115.511 E(ANGL)=110.316 | | E(DIHE)=17.982 E(IMPR)=21.259 E(VDW )=379.753 E(ELEC)=966.780 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=9.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6515.711 E(kin)=13807.219 temperature=499.630 | | Etotal =-20322.930 grad(E)=35.439 E(BOND)=5123.078 E(ANGL)=3803.285 | | E(DIHE)=2461.547 E(IMPR)=302.507 E(VDW )=1268.183 E(ELEC)=-33353.829 | | E(HARM)=0.000 E(CDIH)=22.737 E(NCS )=0.000 E(NOE )=49.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6397.877 E(kin)=13849.516 temperature=501.161 | | Etotal =-20247.393 grad(E)=35.344 E(BOND)=5127.061 E(ANGL)=3822.553 | | E(DIHE)=2457.070 E(IMPR)=313.626 E(VDW )=1168.137 E(ELEC)=-33219.253 | | E(HARM)=0.000 E(CDIH)=27.199 E(NCS )=0.000 E(NOE )=56.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.929 E(kin)=77.192 temperature=2.793 | | Etotal =105.729 grad(E)=0.284 E(BOND)=58.686 E(ANGL)=56.183 | | E(DIHE)=6.491 E(IMPR)=6.733 E(VDW )=89.662 E(ELEC)=151.027 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6694.362 E(kin)=13800.873 temperature=499.401 | | Etotal =-20495.235 grad(E)=35.437 E(BOND)=5196.299 E(ANGL)=3849.616 | | E(DIHE)=2482.298 E(IMPR)=311.204 E(VDW )=1236.739 E(ELEC)=-33659.659 | | E(HARM)=0.000 E(CDIH)=26.523 E(NCS )=0.000 E(NOE )=61.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=784.865 E(kin)=94.256 temperature=3.411 | | Etotal =737.235 grad(E)=0.433 E(BOND)=114.928 E(ANGL)=109.299 | | E(DIHE)=18.260 E(IMPR)=21.003 E(VDW )=375.050 E(ELEC)=956.769 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=9.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1184678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6304.347 E(kin)=13867.691 temperature=501.819 | | Etotal =-20172.039 grad(E)=35.384 E(BOND)=5073.538 E(ANGL)=3755.825 | | E(DIHE)=2450.033 E(IMPR)=308.108 E(VDW )=1177.307 E(ELEC)=-33043.835 | | E(HARM)=0.000 E(CDIH)=36.262 E(NCS )=0.000 E(NOE )=70.724 | | 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)=-6444.969 E(kin)=13791.609 temperature=499.065 | | Etotal =-20236.578 grad(E)=35.326 E(BOND)=5122.744 E(ANGL)=3801.156 | | E(DIHE)=2460.300 E(IMPR)=310.121 E(VDW )=1225.174 E(ELEC)=-33238.374 | | E(HARM)=0.000 E(CDIH)=26.964 E(NCS )=0.000 E(NOE )=55.337 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.525 E(kin)=65.448 temperature=2.368 | | Etotal =92.050 grad(E)=0.201 E(BOND)=52.215 E(ANGL)=49.600 | | E(DIHE)=10.901 E(IMPR)=4.095 E(VDW )=37.900 E(ELEC)=79.586 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=7.827 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-6687.799 E(kin)=13800.629 temperature=499.392 | | Etotal =-20488.428 grad(E)=35.435 E(BOND)=5194.364 E(ANGL)=3848.340 | | E(DIHE)=2481.719 E(IMPR)=311.175 E(VDW )=1236.435 E(ELEC)=-33648.573 | | E(HARM)=0.000 E(CDIH)=26.535 E(NCS )=0.000 E(NOE )=61.577 | | 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 1900 steps ----------------------- | E(kin)+E(total)=775.551 E(kin)=93.623 temperature=3.388 | | Etotal =728.800 grad(E)=0.429 E(BOND)=114.330 E(ANGL)=108.429 | | E(DIHE)=18.444 E(IMPR)=20.736 E(VDW )=370.138 E(ELEC)=946.589 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=9.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1184371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6171.936 E(kin)=13909.156 temperature=503.319 | | Etotal =-20081.091 grad(E)=35.429 E(BOND)=4980.216 E(ANGL)=3807.817 | | E(DIHE)=2464.388 E(IMPR)=312.042 E(VDW )=977.259 E(ELEC)=-32702.732 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=65.050 | | 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)=-6245.692 E(kin)=13802.338 temperature=499.454 | | Etotal =-20048.030 grad(E)=35.464 E(BOND)=5136.526 E(ANGL)=3814.560 | | E(DIHE)=2474.032 E(IMPR)=315.780 E(VDW )=1076.040 E(ELEC)=-32952.287 | | E(HARM)=0.000 E(CDIH)=26.354 E(NCS )=0.000 E(NOE )=60.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.364 E(kin)=48.528 temperature=1.756 | | Etotal =68.995 grad(E)=0.125 E(BOND)=44.210 E(ANGL)=35.646 | | E(DIHE)=7.747 E(IMPR)=8.876 E(VDW )=78.990 E(ELEC)=126.771 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6676.463 E(kin)=13800.673 temperature=499.393 | | Etotal =-20477.136 grad(E)=35.435 E(BOND)=5192.881 E(ANGL)=3847.474 | | E(DIHE)=2481.522 E(IMPR)=311.293 E(VDW )=1232.322 E(ELEC)=-33630.719 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=61.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=768.774 E(kin)=92.742 temperature=3.356 | | Etotal =722.840 grad(E)=0.424 E(BOND)=113.445 E(ANGL)=107.315 | | E(DIHE)=18.289 E(IMPR)=20.531 E(VDW )=366.459 E(ELEC)=941.053 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=9.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6342.559 E(kin)=13794.482 temperature=499.169 | | Etotal =-20137.041 grad(E)=35.164 E(BOND)=5084.982 E(ANGL)=3867.598 | | E(DIHE)=2462.909 E(IMPR)=309.360 E(VDW )=968.178 E(ELEC)=-32910.864 | | E(HARM)=0.000 E(CDIH)=23.492 E(NCS )=0.000 E(NOE )=57.305 | | 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)=-6204.542 E(kin)=13835.229 temperature=500.644 | | Etotal =-20039.770 grad(E)=35.455 E(BOND)=5123.856 E(ANGL)=3839.026 | | E(DIHE)=2454.673 E(IMPR)=301.514 E(VDW )=971.403 E(ELEC)=-32820.600 | | E(HARM)=0.000 E(CDIH)=26.106 E(NCS )=0.000 E(NOE )=64.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.538 E(kin)=76.086 temperature=2.753 | | Etotal =118.663 grad(E)=0.166 E(BOND)=61.461 E(ANGL)=41.155 | | E(DIHE)=10.446 E(IMPR)=8.933 E(VDW )=12.349 E(ELEC)=83.502 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6664.665 E(kin)=13801.537 temperature=499.425 | | Etotal =-20466.202 grad(E)=35.436 E(BOND)=5191.155 E(ANGL)=3847.263 | | E(DIHE)=2480.851 E(IMPR)=311.049 E(VDW )=1225.799 E(ELEC)=-33610.466 | | E(HARM)=0.000 E(CDIH)=26.520 E(NCS )=0.000 E(NOE )=61.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=762.799 E(kin)=92.519 temperature=3.348 | | Etotal =717.251 grad(E)=0.420 E(BOND)=112.954 E(ANGL)=106.173 | | E(DIHE)=18.612 E(IMPR)=20.379 E(VDW )=364.140 E(ELEC)=937.877 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=9.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9271 SELRPN: 0 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.01535 0.02644 -0.02202 ang. mom. [amu A/ps] : 2869.11378 -96327.08736 57915.61024 kin. ener. [Kcal/mol] : 0.78612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 22143 exclusions, 7197 interactions(1-4) and 14946 GB exclusions NBONDS: found 1183236 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)=-2441.114 E(kin)=13755.849 temperature=497.771 | | Etotal =-16196.963 grad(E)=44.238 E(BOND)=7167.835 E(ANGL)=3959.138 | | E(DIHE)=4104.848 E(IMPR)=433.104 E(VDW )=968.178 E(ELEC)=-32910.864 | | E(HARM)=0.000 E(CDIH)=23.492 E(NCS )=0.000 E(NOE )=57.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4388.953 E(kin)=13937.254 temperature=504.336 | | Etotal =-18326.207 grad(E)=38.836 E(BOND)=5240.034 E(ANGL)=3692.760 | | E(DIHE)=3946.113 E(IMPR)=378.583 E(VDW )=1021.137 E(ELEC)=-32712.150 | | E(HARM)=0.000 E(CDIH)=34.389 E(NCS )=0.000 E(NOE )=72.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3972.479 E(kin)=14043.091 temperature=508.166 | | Etotal =-18015.570 grad(E)=39.282 E(BOND)=5391.888 E(ANGL)=3825.096 | | E(DIHE)=3971.735 E(IMPR)=395.036 E(VDW )=1086.438 E(ELEC)=-32775.102 | | E(HARM)=0.000 E(CDIH)=30.169 E(NCS )=0.000 E(NOE )=59.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=440.873 E(kin)=374.923 temperature=13.567 | | Etotal =289.658 grad(E)=1.024 E(BOND)=233.586 E(ANGL)=112.634 | | E(DIHE)=46.957 E(IMPR)=13.019 E(VDW )=61.121 E(ELEC)=77.415 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=7.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4550.187 E(kin)=13949.206 temperature=504.768 | | Etotal =-18499.393 grad(E)=38.481 E(BOND)=5164.211 E(ANGL)=3635.990 | | E(DIHE)=3892.705 E(IMPR)=366.875 E(VDW )=1107.587 E(ELEC)=-32752.825 | | E(HARM)=0.000 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=66.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4564.081 E(kin)=13838.765 temperature=500.772 | | Etotal =-18402.846 grad(E)=38.759 E(BOND)=5255.506 E(ANGL)=3703.817 | | E(DIHE)=3925.463 E(IMPR)=379.888 E(VDW )=1087.312 E(ELEC)=-32853.722 | | E(HARM)=0.000 E(CDIH)=29.868 E(NCS )=0.000 E(NOE )=69.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.448 E(kin)=110.714 temperature=4.006 | | Etotal =100.643 grad(E)=0.252 E(BOND)=102.583 E(ANGL)=43.002 | | E(DIHE)=12.455 E(IMPR)=6.999 E(VDW )=30.509 E(ELEC)=58.326 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=4.909 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4268.280 E(kin)=13940.928 temperature=504.469 | | Etotal =-18209.208 grad(E)=39.021 E(BOND)=5323.697 E(ANGL)=3764.457 | | E(DIHE)=3948.599 E(IMPR)=387.462 E(VDW )=1086.875 E(ELEC)=-32814.412 | | E(HARM)=0.000 E(CDIH)=30.018 E(NCS )=0.000 E(NOE )=64.095 | | 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 100 steps ----------------------- | E(kin)+E(total)=431.532 E(kin)=294.703 temperature=10.664 | | Etotal =290.708 grad(E)=0.790 E(BOND)=192.855 E(ANGL)=104.619 | | E(DIHE)=41.416 E(IMPR)=12.907 E(VDW )=48.306 E(ELEC)=79.011 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4625.396 E(kin)=14044.996 temperature=508.235 | | Etotal =-18670.392 grad(E)=38.186 E(BOND)=5030.288 E(ANGL)=3647.648 | | E(DIHE)=3914.248 E(IMPR)=397.285 E(VDW )=1057.548 E(ELEC)=-32802.533 | | E(HARM)=0.000 E(CDIH)=37.272 E(NCS )=0.000 E(NOE )=47.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4524.709 E(kin)=13828.674 temperature=500.407 | | Etotal =-18353.382 grad(E)=38.690 E(BOND)=5228.981 E(ANGL)=3727.381 | | E(DIHE)=3912.202 E(IMPR)=383.466 E(VDW )=1143.914 E(ELEC)=-32842.449 | | E(HARM)=0.000 E(CDIH)=28.976 E(NCS )=0.000 E(NOE )=64.147 | | 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)=69.130 E(kin)=120.254 temperature=4.352 | | Etotal =139.436 grad(E)=0.344 E(BOND)=97.126 E(ANGL)=55.563 | | E(DIHE)=10.234 E(IMPR)=8.403 E(VDW )=82.486 E(ELEC)=56.441 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=13.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4353.756 E(kin)=13903.510 temperature=503.115 | | Etotal =-18257.266 grad(E)=38.910 E(BOND)=5292.125 E(ANGL)=3752.098 | | E(DIHE)=3936.467 E(IMPR)=386.130 E(VDW )=1105.888 E(ELEC)=-32823.758 | | E(HARM)=0.000 E(CDIH)=29.671 E(NCS )=0.000 E(NOE )=64.112 | | 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 150 steps ----------------------- | E(kin)+E(total)=374.636 E(kin)=255.969 temperature=9.263 | | Etotal =259.694 grad(E)=0.693 E(BOND)=173.013 E(ANGL)=92.904 | | E(DIHE)=38.377 E(IMPR)=11.753 E(VDW )=67.428 E(ELEC)=73.474 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=10.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4636.506 E(kin)=13866.894 temperature=501.790 | | Etotal =-18503.401 grad(E)=38.626 E(BOND)=5158.825 E(ANGL)=3673.675 | | E(DIHE)=3868.747 E(IMPR)=382.065 E(VDW )=1050.585 E(ELEC)=-32727.711 | | E(HARM)=0.000 E(CDIH)=26.112 E(NCS )=0.000 E(NOE )=64.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.250 E(kin)=13817.114 temperature=499.988 | | Etotal =-18379.364 grad(E)=38.601 E(BOND)=5206.765 E(ANGL)=3749.588 | | E(DIHE)=3906.462 E(IMPR)=376.984 E(VDW )=1126.260 E(ELEC)=-32837.105 | | E(HARM)=0.000 E(CDIH)=28.226 E(NCS )=0.000 E(NOE )=63.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.143 E(kin)=83.810 temperature=3.033 | | Etotal =93.373 grad(E)=0.178 E(BOND)=70.150 E(ANGL)=45.271 | | E(DIHE)=23.521 E(IMPR)=11.540 E(VDW )=51.049 E(ELEC)=72.511 | | E(HARM)=0.000 E(CDIH)=6.311 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4405.880 E(kin)=13881.911 temperature=502.333 | | Etotal =-18287.791 grad(E)=38.833 E(BOND)=5270.785 E(ANGL)=3751.470 | | E(DIHE)=3928.966 E(IMPR)=383.844 E(VDW )=1110.981 E(ELEC)=-32827.095 | | E(HARM)=0.000 E(CDIH)=29.310 E(NCS )=0.000 E(NOE )=63.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=337.898 E(kin)=228.683 temperature=8.275 | | Etotal =235.702 grad(E)=0.621 E(BOND)=158.261 E(ANGL)=83.588 | | E(DIHE)=37.573 E(IMPR)=12.353 E(VDW )=64.337 E(ELEC)=73.462 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.01451 -0.00518 0.00026 ang. mom. [amu A/ps] : -44819.25443 187053.73668 -96218.36253 kin. ener. [Kcal/mol] : 0.13155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-5303.885 E(kin)=13051.028 temperature=472.267 | | Etotal =-18354.913 grad(E)=38.031 E(BOND)=5060.056 E(ANGL)=3768.106 | | E(DIHE)=3868.747 E(IMPR)=534.891 E(VDW )=1050.585 E(ELEC)=-32727.711 | | E(HARM)=0.000 E(CDIH)=26.112 E(NCS )=0.000 E(NOE )=64.301 | | 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 1180462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5983.498 E(kin)=13180.149 temperature=476.939 | | Etotal =-19163.646 grad(E)=36.064 E(BOND)=4605.406 E(ANGL)=3538.489 | | E(DIHE)=3899.145 E(IMPR)=439.621 E(VDW )=1057.801 E(ELEC)=-32806.067 | | E(HARM)=0.000 E(CDIH)=40.222 E(NCS )=0.000 E(NOE )=61.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5793.228 E(kin)=13207.575 temperature=477.931 | | Etotal =-19000.803 grad(E)=36.187 E(BOND)=4649.767 E(ANGL)=3537.856 | | E(DIHE)=3912.611 E(IMPR)=460.829 E(VDW )=1075.416 E(ELEC)=-32723.631 | | E(HARM)=0.000 E(CDIH)=28.934 E(NCS )=0.000 E(NOE )=57.416 | | 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)=163.962 E(kin)=146.252 temperature=5.292 | | Etotal =161.044 grad(E)=0.577 E(BOND)=99.878 E(ANGL)=60.826 | | E(DIHE)=23.446 E(IMPR)=17.646 E(VDW )=13.188 E(ELEC)=84.075 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=7.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5935.020 E(kin)=13094.683 temperature=473.846 | | Etotal =-19029.702 grad(E)=35.850 E(BOND)=4643.572 E(ANGL)=3511.483 | | E(DIHE)=3908.988 E(IMPR)=390.958 E(VDW )=1079.619 E(ELEC)=-32677.285 | | E(HARM)=0.000 E(CDIH)=33.113 E(NCS )=0.000 E(NOE )=79.849 | | 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)=-5971.606 E(kin)=13117.719 temperature=474.680 | | Etotal =-19089.325 grad(E)=36.047 E(BOND)=4625.040 E(ANGL)=3488.789 | | E(DIHE)=3911.179 E(IMPR)=432.050 E(VDW )=1125.980 E(ELEC)=-32761.201 | | E(HARM)=0.000 E(CDIH)=27.919 E(NCS )=0.000 E(NOE )=60.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.792 E(kin)=85.989 temperature=3.112 | | Etotal =91.426 grad(E)=0.361 E(BOND)=63.985 E(ANGL)=56.832 | | E(DIHE)=14.661 E(IMPR)=16.205 E(VDW )=43.745 E(ELEC)=63.678 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=12.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5882.417 E(kin)=13162.647 temperature=476.306 | | Etotal =-19045.064 grad(E)=36.117 E(BOND)=4637.404 E(ANGL)=3513.322 | | E(DIHE)=3911.895 E(IMPR)=446.440 E(VDW )=1100.698 E(ELEC)=-32742.416 | | E(HARM)=0.000 E(CDIH)=28.426 E(NCS )=0.000 E(NOE )=59.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.240 E(kin)=128.103 temperature=4.636 | | Etotal =138.225 grad(E)=0.486 E(BOND)=84.780 E(ANGL)=63.771 | | E(DIHE)=19.566 E(IMPR)=22.227 E(VDW )=41.024 E(ELEC)=76.907 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=10.628 | | 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 1184716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6014.103 E(kin)=13181.238 temperature=476.978 | | Etotal =-19195.341 grad(E)=35.608 E(BOND)=4528.944 E(ANGL)=3474.696 | | E(DIHE)=3954.445 E(IMPR)=406.203 E(VDW )=1102.533 E(ELEC)=-32763.744 | | E(HARM)=0.000 E(CDIH)=25.886 E(NCS )=0.000 E(NOE )=75.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5904.486 E(kin)=13138.418 temperature=475.429 | | Etotal =-19042.904 grad(E)=36.018 E(BOND)=4615.676 E(ANGL)=3515.387 | | E(DIHE)=3916.755 E(IMPR)=415.565 E(VDW )=1083.224 E(ELEC)=-32683.343 | | E(HARM)=0.000 E(CDIH)=24.715 E(NCS )=0.000 E(NOE )=69.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.508 E(kin)=81.035 temperature=2.932 | | Etotal =110.462 grad(E)=0.250 E(BOND)=61.963 E(ANGL)=50.935 | | E(DIHE)=16.298 E(IMPR)=19.450 E(VDW )=31.321 E(ELEC)=74.160 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5889.773 E(kin)=13154.571 temperature=476.013 | | Etotal =-19044.344 grad(E)=36.084 E(BOND)=4630.161 E(ANGL)=3514.010 | | E(DIHE)=3913.515 E(IMPR)=436.148 E(VDW )=1094.873 E(ELEC)=-32722.725 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=62.484 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.537 E(kin)=115.150 temperature=4.167 | | Etotal =129.637 grad(E)=0.425 E(BOND)=78.591 E(ANGL)=59.807 | | E(DIHE)=18.682 E(IMPR)=25.832 E(VDW )=38.947 E(ELEC)=80.943 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6008.106 E(kin)=13055.957 temperature=472.445 | | Etotal =-19064.063 grad(E)=36.100 E(BOND)=4668.052 E(ANGL)=3472.334 | | E(DIHE)=3912.198 E(IMPR)=441.560 E(VDW )=1102.757 E(ELEC)=-32765.749 | | E(HARM)=0.000 E(CDIH)=25.523 E(NCS )=0.000 E(NOE )=79.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5974.128 E(kin)=13125.810 temperature=474.973 | | Etotal =-19099.937 grad(E)=35.918 E(BOND)=4595.790 E(ANGL)=3482.351 | | E(DIHE)=3916.966 E(IMPR)=423.958 E(VDW )=1065.182 E(ELEC)=-32673.643 | | E(HARM)=0.000 E(CDIH)=25.944 E(NCS )=0.000 E(NOE )=63.514 | | 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)=49.715 E(kin)=71.446 temperature=2.585 | | Etotal =80.162 grad(E)=0.130 E(BOND)=54.716 E(ANGL)=40.924 | | E(DIHE)=11.969 E(IMPR)=12.801 E(VDW )=36.099 E(ELEC)=50.841 | | E(HARM)=0.000 E(CDIH)=3.592 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 200 steps ----------------------------- | E(kin)+E(total)=-5910.862 E(kin)=13147.380 temperature=475.753 | | Etotal =-19058.242 grad(E)=36.042 E(BOND)=4621.568 E(ANGL)=3506.096 | | E(DIHE)=3914.377 E(IMPR)=433.101 E(VDW )=1087.450 E(ELEC)=-32710.454 | | E(HARM)=0.000 E(CDIH)=26.878 E(NCS )=0.000 E(NOE )=62.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.960 E(kin)=106.658 temperature=3.860 | | Etotal =121.615 grad(E)=0.381 E(BOND)=74.849 E(ANGL)=57.352 | | E(DIHE)=17.315 E(IMPR)=23.860 E(VDW )=40.357 E(ELEC)=77.535 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=10.111 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.06667 -0.01699 0.01384 ang. mom. [amu A/ps] : 41372.05112 262513.26301 14542.44656 kin. ener. [Kcal/mol] : 2.72871 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-6436.971 E(kin)=12441.570 temperature=450.213 | | Etotal =-18878.540 grad(E)=35.681 E(BOND)=4588.247 E(ANGL)=3561.036 | | E(DIHE)=3912.198 E(IMPR)=618.185 E(VDW )=1102.757 E(ELEC)=-32765.749 | | E(HARM)=0.000 E(CDIH)=25.523 E(NCS )=0.000 E(NOE )=79.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7070.099 E(kin)=12403.465 temperature=448.834 | | Etotal =-19473.564 grad(E)=34.494 E(BOND)=4258.147 E(ANGL)=3322.308 | | E(DIHE)=3920.860 E(IMPR)=459.273 E(VDW )=907.230 E(ELEC)=-32440.508 | | E(HARM)=0.000 E(CDIH)=27.021 E(NCS )=0.000 E(NOE )=72.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6943.731 E(kin)=12509.433 temperature=452.668 | | Etotal =-19453.164 grad(E)=34.477 E(BOND)=4297.471 E(ANGL)=3343.526 | | E(DIHE)=3910.656 E(IMPR)=485.937 E(VDW )=967.079 E(ELEC)=-32545.096 | | E(HARM)=0.000 E(CDIH)=24.363 E(NCS )=0.000 E(NOE )=62.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.404 E(kin)=102.677 temperature=3.715 | | Etotal =124.278 grad(E)=0.312 E(BOND)=64.625 E(ANGL)=69.075 | | E(DIHE)=11.003 E(IMPR)=43.102 E(VDW )=59.911 E(ELEC)=82.974 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7300.225 E(kin)=12514.686 temperature=452.858 | | Etotal =-19814.911 grad(E)=33.988 E(BOND)=4203.420 E(ANGL)=3279.681 | | E(DIHE)=3883.941 E(IMPR)=461.456 E(VDW )=1066.118 E(ELEC)=-32794.050 | | E(HARM)=0.000 E(CDIH)=22.018 E(NCS )=0.000 E(NOE )=62.506 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7161.918 E(kin)=12465.437 temperature=451.076 | | Etotal =-19627.355 grad(E)=34.310 E(BOND)=4275.527 E(ANGL)=3283.187 | | E(DIHE)=3896.466 E(IMPR)=462.562 E(VDW )=994.264 E(ELEC)=-32623.368 | | E(HARM)=0.000 E(CDIH)=23.857 E(NCS )=0.000 E(NOE )=60.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.405 E(kin)=60.126 temperature=2.176 | | Etotal =98.647 grad(E)=0.276 E(BOND)=51.051 E(ANGL)=45.764 | | E(DIHE)=9.144 E(IMPR)=12.262 E(VDW )=80.322 E(ELEC)=158.510 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7052.824 E(kin)=12487.435 temperature=451.872 | | Etotal =-19540.259 grad(E)=34.393 E(BOND)=4286.499 E(ANGL)=3313.356 | | E(DIHE)=3903.561 E(IMPR)=474.250 E(VDW )=980.671 E(ELEC)=-32584.232 | | E(HARM)=0.000 E(CDIH)=24.110 E(NCS )=0.000 E(NOE )=61.525 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.475 E(kin)=86.964 temperature=3.147 | | Etotal =142.034 grad(E)=0.306 E(BOND)=59.260 E(ANGL)=65.902 | | E(DIHE)=12.356 E(IMPR)=33.774 E(VDW )=72.147 E(ELEC)=132.426 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7406.528 E(kin)=12433.686 temperature=449.927 | | Etotal =-19840.214 grad(E)=33.719 E(BOND)=4210.892 E(ANGL)=3222.111 | | E(DIHE)=3894.995 E(IMPR)=479.342 E(VDW )=1019.831 E(ELEC)=-32761.768 | | E(HARM)=0.000 E(CDIH)=22.709 E(NCS )=0.000 E(NOE )=71.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7336.788 E(kin)=12446.473 temperature=450.390 | | Etotal =-19783.261 grad(E)=34.172 E(BOND)=4256.167 E(ANGL)=3243.686 | | E(DIHE)=3907.613 E(IMPR)=465.922 E(VDW )=1090.834 E(ELEC)=-32829.781 | | E(HARM)=0.000 E(CDIH)=27.634 E(NCS )=0.000 E(NOE )=54.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.497 E(kin)=58.232 temperature=2.107 | | Etotal =69.324 grad(E)=0.284 E(BOND)=43.378 E(ANGL)=45.888 | | E(DIHE)=14.169 E(IMPR)=10.358 E(VDW )=41.453 E(ELEC)=50.155 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7147.479 E(kin)=12473.781 temperature=451.378 | | Etotal =-19621.260 grad(E)=34.320 E(BOND)=4276.388 E(ANGL)=3290.133 | | E(DIHE)=3904.912 E(IMPR)=471.474 E(VDW )=1017.392 E(ELEC)=-32666.082 | | E(HARM)=0.000 E(CDIH)=25.285 E(NCS )=0.000 E(NOE )=59.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.111 E(kin)=80.901 temperature=2.928 | | Etotal =167.849 grad(E)=0.317 E(BOND)=56.328 E(ANGL)=68.381 | | E(DIHE)=13.128 E(IMPR)=28.489 E(VDW )=82.096 E(ELEC)=161.023 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7344.136 E(kin)=12519.841 temperature=453.045 | | Etotal =-19863.977 grad(E)=33.961 E(BOND)=4209.383 E(ANGL)=3160.892 | | E(DIHE)=3880.151 E(IMPR)=449.801 E(VDW )=1152.846 E(ELEC)=-32799.567 | | E(HARM)=0.000 E(CDIH)=21.269 E(NCS )=0.000 E(NOE )=61.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7367.806 E(kin)=12430.254 temperature=449.803 | | Etotal =-19798.060 grad(E)=34.185 E(BOND)=4243.655 E(ANGL)=3279.897 | | E(DIHE)=3878.035 E(IMPR)=471.231 E(VDW )=1099.682 E(ELEC)=-32859.168 | | E(HARM)=0.000 E(CDIH)=26.451 E(NCS )=0.000 E(NOE )=62.156 | | 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)=26.681 E(kin)=73.978 temperature=2.677 | | Etotal =79.149 grad(E)=0.324 E(BOND)=53.347 E(ANGL)=45.448 | | E(DIHE)=12.900 E(IMPR)=13.960 E(VDW )=42.463 E(ELEC)=61.978 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7202.560 E(kin)=12462.899 temperature=450.985 | | Etotal =-19665.460 grad(E)=34.286 E(BOND)=4268.205 E(ANGL)=3287.574 | | E(DIHE)=3898.193 E(IMPR)=471.413 E(VDW )=1037.965 E(ELEC)=-32714.353 | | E(HARM)=0.000 E(CDIH)=25.576 E(NCS )=0.000 E(NOE )=59.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.764 E(kin)=81.438 temperature=2.947 | | Etotal =168.988 grad(E)=0.324 E(BOND)=57.376 E(ANGL)=63.584 | | E(DIHE)=17.502 E(IMPR)=25.641 E(VDW )=82.312 E(ELEC)=165.520 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=7.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.01429 0.02564 -0.00959 ang. mom. [amu A/ps] :-335686.08383 214562.76083 128391.00209 kin. ener. [Kcal/mol] : 0.52826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-8090.161 E(kin)=11581.824 temperature=419.102 | | Etotal =-19671.985 grad(E)=33.624 E(BOND)=4138.295 E(ANGL)=3244.051 | | E(DIHE)=3880.151 E(IMPR)=629.721 E(VDW )=1152.846 E(ELEC)=-32799.567 | | E(HARM)=0.000 E(CDIH)=21.269 E(NCS )=0.000 E(NOE )=61.248 | | 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 1182850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8605.667 E(kin)=11711.048 temperature=423.778 | | Etotal =-20316.715 grad(E)=32.746 E(BOND)=4018.927 E(ANGL)=3111.656 | | E(DIHE)=3876.001 E(IMPR)=511.159 E(VDW )=1072.127 E(ELEC)=-32984.351 | | E(HARM)=0.000 E(CDIH)=16.632 E(NCS )=0.000 E(NOE )=61.134 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8389.678 E(kin)=11809.799 temperature=427.351 | | Etotal =-20199.477 grad(E)=32.548 E(BOND)=3972.336 E(ANGL)=3095.372 | | E(DIHE)=3894.058 E(IMPR)=542.886 E(VDW )=1133.476 E(ELEC)=-32923.078 | | E(HARM)=0.000 E(CDIH)=25.527 E(NCS )=0.000 E(NOE )=59.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.658 E(kin)=79.007 temperature=2.859 | | Etotal =140.912 grad(E)=0.294 E(BOND)=72.096 E(ANGL)=54.458 | | E(DIHE)=12.256 E(IMPR)=30.220 E(VDW )=22.340 E(ELEC)=46.214 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8710.343 E(kin)=11752.382 temperature=425.274 | | Etotal =-20462.725 grad(E)=32.607 E(BOND)=3911.807 E(ANGL)=3071.644 | | E(DIHE)=3879.506 E(IMPR)=486.163 E(VDW )=1072.341 E(ELEC)=-32963.601 | | E(HARM)=0.000 E(CDIH)=26.617 E(NCS )=0.000 E(NOE )=52.799 | | 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)=-8712.329 E(kin)=11758.260 temperature=425.486 | | Etotal =-20470.589 grad(E)=32.293 E(BOND)=3934.226 E(ANGL)=3037.959 | | E(DIHE)=3899.053 E(IMPR)=508.969 E(VDW )=1113.028 E(ELEC)=-33045.686 | | E(HARM)=0.000 E(CDIH)=23.317 E(NCS )=0.000 E(NOE )=58.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.254 E(kin)=68.740 temperature=2.487 | | Etotal =66.295 grad(E)=0.291 E(BOND)=63.358 E(ANGL)=39.601 | | E(DIHE)=10.525 E(IMPR)=22.106 E(VDW )=36.581 E(ELEC)=48.125 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=5.134 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8551.004 E(kin)=11784.030 temperature=426.419 | | Etotal =-20335.033 grad(E)=32.421 E(BOND)=3953.281 E(ANGL)=3066.665 | | E(DIHE)=3896.555 E(IMPR)=525.927 E(VDW )=1123.252 E(ELEC)=-32984.382 | | E(HARM)=0.000 E(CDIH)=24.422 E(NCS )=0.000 E(NOE )=59.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.175 E(kin)=78.407 temperature=2.837 | | Etotal =174.645 grad(E)=0.319 E(BOND)=70.492 E(ANGL)=55.597 | | E(DIHE)=11.693 E(IMPR)=31.441 E(VDW )=31.987 E(ELEC)=77.357 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8782.681 E(kin)=11638.903 temperature=421.167 | | Etotal =-20421.584 grad(E)=32.561 E(BOND)=3891.655 E(ANGL)=3110.908 | | E(DIHE)=3901.810 E(IMPR)=495.730 E(VDW )=1144.486 E(ELEC)=-33074.293 | | E(HARM)=0.000 E(CDIH)=26.529 E(NCS )=0.000 E(NOE )=81.592 | | 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)=-8760.885 E(kin)=11751.527 temperature=425.243 | | Etotal =-20512.412 grad(E)=32.242 E(BOND)=3907.612 E(ANGL)=3011.239 | | E(DIHE)=3883.791 E(IMPR)=505.656 E(VDW )=1157.910 E(ELEC)=-33059.132 | | E(HARM)=0.000 E(CDIH)=23.266 E(NCS )=0.000 E(NOE )=57.246 | | 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)=50.921 E(kin)=80.878 temperature=2.927 | | Etotal =93.617 grad(E)=0.348 E(BOND)=60.569 E(ANGL)=50.377 | | E(DIHE)=9.533 E(IMPR)=11.171 E(VDW )=49.922 E(ELEC)=53.739 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=10.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8620.964 E(kin)=11773.195 temperature=426.027 | | Etotal =-20394.160 grad(E)=32.361 E(BOND)=3938.058 E(ANGL)=3048.190 | | E(DIHE)=3892.300 E(IMPR)=519.170 E(VDW )=1134.805 E(ELEC)=-33009.299 | | E(HARM)=0.000 E(CDIH)=24.037 E(NCS )=0.000 E(NOE )=58.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.132 E(kin)=80.707 temperature=2.920 | | Etotal =173.917 grad(E)=0.340 E(BOND)=70.704 E(ANGL)=59.911 | | E(DIHE)=12.556 E(IMPR)=28.141 E(VDW )=42.187 E(ELEC)=78.700 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=7.436 | | 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 1188959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8694.031 E(kin)=11865.752 temperature=429.376 | | Etotal =-20559.783 grad(E)=31.903 E(BOND)=3875.197 E(ANGL)=2956.639 | | E(DIHE)=3881.769 E(IMPR)=512.353 E(VDW )=1214.706 E(ELEC)=-33107.270 | | E(HARM)=0.000 E(CDIH)=27.819 E(NCS )=0.000 E(NOE )=79.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8750.503 E(kin)=11737.653 temperature=424.741 | | Etotal =-20488.156 grad(E)=32.210 E(BOND)=3909.121 E(ANGL)=3033.994 | | E(DIHE)=3891.341 E(IMPR)=502.256 E(VDW )=1161.008 E(ELEC)=-33075.595 | | E(HARM)=0.000 E(CDIH)=23.756 E(NCS )=0.000 E(NOE )=65.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.656 E(kin)=84.544 temperature=3.059 | | Etotal =90.294 grad(E)=0.400 E(BOND)=50.728 E(ANGL)=58.964 | | E(DIHE)=15.013 E(IMPR)=10.055 E(VDW )=53.753 E(ELEC)=57.918 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=11.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8653.349 E(kin)=11764.310 temperature=425.705 | | Etotal =-20417.659 grad(E)=32.323 E(BOND)=3930.824 E(ANGL)=3044.641 | | E(DIHE)=3892.061 E(IMPR)=514.942 E(VDW )=1141.355 E(ELEC)=-33025.873 | | E(HARM)=0.000 E(CDIH)=23.966 E(NCS )=0.000 E(NOE )=60.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.134 E(kin)=83.121 temperature=3.008 | | Etotal =162.420 grad(E)=0.362 E(BOND)=67.451 E(ANGL)=59.991 | | E(DIHE)=13.220 E(IMPR)=25.940 E(VDW )=46.754 E(ELEC)=79.423 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.02735 0.06508 0.05397 ang. mom. [amu A/ps] :-336803.91590 107272.19171 -34570.93255 kin. ener. [Kcal/mol] : 4.37431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-9278.208 E(kin)=11063.742 temperature=400.354 | | Etotal =-20341.949 grad(E)=31.677 E(BOND)=3813.560 E(ANGL)=3031.169 | | E(DIHE)=3881.769 E(IMPR)=717.295 E(VDW )=1214.706 E(ELEC)=-33107.270 | | E(HARM)=0.000 E(CDIH)=27.819 E(NCS )=0.000 E(NOE )=79.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9947.124 E(kin)=11157.526 temperature=403.748 | | Etotal =-21104.650 grad(E)=31.201 E(BOND)=3679.174 E(ANGL)=2858.183 | | E(DIHE)=3919.862 E(IMPR)=511.294 E(VDW )=1074.095 E(ELEC)=-33240.856 | | E(HARM)=0.000 E(CDIH)=27.282 E(NCS )=0.000 E(NOE )=66.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9663.999 E(kin)=11138.708 temperature=403.067 | | Etotal =-20802.708 grad(E)=31.487 E(BOND)=3761.161 E(ANGL)=2931.977 | | E(DIHE)=3901.363 E(IMPR)=552.644 E(VDW )=1086.592 E(ELEC)=-33125.095 | | E(HARM)=0.000 E(CDIH)=24.940 E(NCS )=0.000 E(NOE )=63.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.746 E(kin)=58.442 temperature=2.115 | | Etotal =191.407 grad(E)=0.199 E(BOND)=62.344 E(ANGL)=40.639 | | E(DIHE)=11.237 E(IMPR)=45.893 E(VDW )=89.142 E(ELEC)=41.212 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=4.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1188925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10206.970 E(kin)=11175.121 temperature=404.385 | | Etotal =-21382.091 grad(E)=30.837 E(BOND)=3729.315 E(ANGL)=2764.924 | | E(DIHE)=3888.742 E(IMPR)=497.994 E(VDW )=1168.027 E(ELEC)=-33503.366 | | E(HARM)=0.000 E(CDIH)=21.117 E(NCS )=0.000 E(NOE )=51.155 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10053.860 E(kin)=11085.507 temperature=401.142 | | Etotal =-21139.366 grad(E)=31.224 E(BOND)=3735.783 E(ANGL)=2845.865 | | E(DIHE)=3922.419 E(IMPR)=507.276 E(VDW )=1227.568 E(ELEC)=-33458.660 | | E(HARM)=0.000 E(CDIH)=22.125 E(NCS )=0.000 E(NOE )=58.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.891 E(kin)=61.602 temperature=2.229 | | Etotal =96.729 grad(E)=0.214 E(BOND)=55.022 E(ANGL)=47.599 | | E(DIHE)=11.882 E(IMPR)=14.189 E(VDW )=55.996 E(ELEC)=81.316 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=6.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9858.929 E(kin)=11112.108 temperature=402.105 | | Etotal =-20971.037 grad(E)=31.355 E(BOND)=3748.472 E(ANGL)=2888.921 | | E(DIHE)=3911.891 E(IMPR)=529.960 E(VDW )=1157.080 E(ELEC)=-33291.878 | | E(HARM)=0.000 E(CDIH)=23.533 E(NCS )=0.000 E(NOE )=60.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.852 E(kin)=65.672 temperature=2.376 | | Etotal =226.564 grad(E)=0.245 E(BOND)=60.151 E(ANGL)=61.745 | | E(DIHE)=15.638 E(IMPR)=40.845 E(VDW )=102.516 E(ELEC)=178.807 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=6.103 | | 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 1187159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10214.937 E(kin)=11066.617 temperature=400.458 | | Etotal =-21281.554 grad(E)=30.914 E(BOND)=3655.631 E(ANGL)=2866.666 | | E(DIHE)=3878.303 E(IMPR)=531.182 E(VDW )=1140.098 E(ELEC)=-33458.816 | | E(HARM)=0.000 E(CDIH)=32.447 E(NCS )=0.000 E(NOE )=72.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10221.880 E(kin)=11052.507 temperature=399.948 | | Etotal =-21274.387 grad(E)=31.097 E(BOND)=3720.149 E(ANGL)=2849.185 | | E(DIHE)=3883.641 E(IMPR)=510.880 E(VDW )=1210.457 E(ELEC)=-33537.603 | | E(HARM)=0.000 E(CDIH)=24.580 E(NCS )=0.000 E(NOE )=64.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.677 E(kin)=70.736 temperature=2.560 | | Etotal =72.714 grad(E)=0.194 E(BOND)=63.312 E(ANGL)=37.514 | | E(DIHE)=10.236 E(IMPR)=14.924 E(VDW )=55.964 E(ELEC)=72.970 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=7.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9979.913 E(kin)=11092.241 temperature=401.386 | | Etotal =-21072.154 grad(E)=31.269 E(BOND)=3739.031 E(ANGL)=2875.676 | | E(DIHE)=3902.474 E(IMPR)=523.600 E(VDW )=1174.872 E(ELEC)=-33373.786 | | E(HARM)=0.000 E(CDIH)=23.882 E(NCS )=0.000 E(NOE )=62.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.761 E(kin)=73.023 temperature=2.642 | | Etotal =237.555 grad(E)=0.260 E(BOND)=62.662 E(ANGL)=57.979 | | E(DIHE)=19.373 E(IMPR)=35.600 E(VDW )=93.185 E(ELEC)=191.069 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10215.776 E(kin)=11029.370 temperature=399.111 | | Etotal =-21245.146 grad(E)=31.426 E(BOND)=3794.004 E(ANGL)=2856.597 | | E(DIHE)=3882.503 E(IMPR)=501.417 E(VDW )=1165.162 E(ELEC)=-33522.787 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=63.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10197.710 E(kin)=11054.909 temperature=400.035 | | Etotal =-21252.619 grad(E)=31.124 E(BOND)=3708.324 E(ANGL)=2859.738 | | E(DIHE)=3880.375 E(IMPR)=525.648 E(VDW )=1071.638 E(ELEC)=-33388.173 | | E(HARM)=0.000 E(CDIH)=24.105 E(NCS )=0.000 E(NOE )=65.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.706 E(kin)=51.765 temperature=1.873 | | Etotal =58.910 grad(E)=0.176 E(BOND)=52.218 E(ANGL)=44.409 | | E(DIHE)=8.219 E(IMPR)=19.426 E(VDW )=36.837 E(ELEC)=56.182 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10034.362 E(kin)=11082.908 temperature=401.048 | | Etotal =-21117.270 grad(E)=31.233 E(BOND)=3731.354 E(ANGL)=2871.691 | | E(DIHE)=3896.950 E(IMPR)=524.112 E(VDW )=1149.064 E(ELEC)=-33377.383 | | E(HARM)=0.000 E(CDIH)=23.938 E(NCS )=0.000 E(NOE )=63.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.298 E(kin)=70.218 temperature=2.541 | | Etotal =222.033 grad(E)=0.250 E(BOND)=61.671 E(ANGL)=55.334 | | E(DIHE)=19.747 E(IMPR)=32.336 E(VDW )=94.075 E(ELEC)=167.954 | | E(HARM)=0.000 E(CDIH)=5.085 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00668 0.02391 -0.03930 ang. mom. [amu A/ps] :-264964.10838 692795.99278-188745.86722 kin. ener. [Kcal/mol] : 1.19684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-10663.871 E(kin)=10366.441 temperature=375.122 | | Etotal =-21030.312 grad(E)=31.281 E(BOND)=3734.526 E(ANGL)=2930.342 | | E(DIHE)=3882.503 E(IMPR)=701.984 E(VDW )=1165.162 E(ELEC)=-33522.787 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=63.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1186590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11468.333 E(kin)=10460.911 temperature=378.540 | | Etotal =-21929.244 grad(E)=30.192 E(BOND)=3533.045 E(ANGL)=2688.357 | | E(DIHE)=3893.734 E(IMPR)=480.809 E(VDW )=1240.425 E(ELEC)=-33851.937 | | E(HARM)=0.000 E(CDIH)=19.350 E(NCS )=0.000 E(NOE )=66.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11198.991 E(kin)=10463.661 temperature=378.640 | | Etotal =-21662.653 grad(E)=30.249 E(BOND)=3552.550 E(ANGL)=2750.207 | | E(DIHE)=3893.487 E(IMPR)=545.089 E(VDW )=1137.563 E(ELEC)=-33634.315 | | E(HARM)=0.000 E(CDIH)=23.134 E(NCS )=0.000 E(NOE )=69.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.820 E(kin)=80.223 temperature=2.903 | | Etotal =177.812 grad(E)=0.308 E(BOND)=57.003 E(ANGL)=57.646 | | E(DIHE)=9.549 E(IMPR)=42.926 E(VDW )=54.480 E(ELEC)=101.044 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=8.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1188095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11540.493 E(kin)=10443.312 temperature=377.903 | | Etotal =-21983.805 grad(E)=29.811 E(BOND)=3537.546 E(ANGL)=2638.434 | | E(DIHE)=3905.940 E(IMPR)=493.519 E(VDW )=1326.888 E(ELEC)=-33967.200 | | E(HARM)=0.000 E(CDIH)=21.320 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11554.218 E(kin)=10369.974 temperature=375.250 | | Etotal =-21924.193 grad(E)=29.948 E(BOND)=3523.480 E(ANGL)=2676.781 | | E(DIHE)=3897.486 E(IMPR)=497.738 E(VDW )=1242.837 E(ELEC)=-33847.386 | | E(HARM)=0.000 E(CDIH)=22.241 E(NCS )=0.000 E(NOE )=62.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.718 E(kin)=60.824 temperature=2.201 | | Etotal =59.297 grad(E)=0.263 E(BOND)=48.356 E(ANGL)=48.779 | | E(DIHE)=14.952 E(IMPR)=16.302 E(VDW )=41.810 E(ELEC)=65.566 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=8.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11376.605 E(kin)=10416.818 temperature=376.945 | | Etotal =-21793.423 grad(E)=30.098 E(BOND)=3538.015 E(ANGL)=2713.494 | | E(DIHE)=3895.487 E(IMPR)=521.413 E(VDW )=1190.200 E(ELEC)=-33740.850 | | E(HARM)=0.000 E(CDIH)=22.687 E(NCS )=0.000 E(NOE )=66.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.288 E(kin)=85.217 temperature=3.084 | | Etotal =186.192 grad(E)=0.323 E(BOND)=54.819 E(ANGL)=64.800 | | E(DIHE)=12.703 E(IMPR)=40.184 E(VDW )=71.615 E(ELEC)=136.397 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=9.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1190362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11833.445 E(kin)=10385.856 temperature=375.824 | | Etotal =-22219.302 grad(E)=29.516 E(BOND)=3581.577 E(ANGL)=2602.809 | | E(DIHE)=3907.005 E(IMPR)=506.750 E(VDW )=1307.931 E(ELEC)=-34205.662 | | E(HARM)=0.000 E(CDIH)=33.958 E(NCS )=0.000 E(NOE )=46.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11712.000 E(kin)=10397.101 temperature=376.231 | | Etotal =-22109.101 grad(E)=29.803 E(BOND)=3506.901 E(ANGL)=2662.774 | | E(DIHE)=3894.858 E(IMPR)=514.717 E(VDW )=1358.825 E(ELEC)=-34130.966 | | E(HARM)=0.000 E(CDIH)=22.305 E(NCS )=0.000 E(NOE )=61.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.261 E(kin)=57.633 temperature=2.086 | | Etotal =102.571 grad(E)=0.296 E(BOND)=51.011 E(ANGL)=45.088 | | E(DIHE)=5.795 E(IMPR)=11.600 E(VDW )=34.368 E(ELEC)=96.296 | | E(HARM)=0.000 E(CDIH)=5.142 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)=-11488.403 E(kin)=10410.246 temperature=376.707 | | Etotal =-21898.649 grad(E)=30.000 E(BOND)=3527.643 E(ANGL)=2696.588 | | E(DIHE)=3895.277 E(IMPR)=519.181 E(VDW )=1246.408 E(ELEC)=-33870.889 | | E(HARM)=0.000 E(CDIH)=22.560 E(NCS )=0.000 E(NOE )=64.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.161 E(kin)=77.685 temperature=2.811 | | Etotal =220.825 grad(E)=0.344 E(BOND)=55.551 E(ANGL)=63.629 | | E(DIHE)=10.903 E(IMPR)=33.635 E(VDW )=100.656 E(ELEC)=222.067 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=8.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1192555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11869.444 E(kin)=10379.348 temperature=375.589 | | Etotal =-22248.792 grad(E)=29.466 E(BOND)=3455.721 E(ANGL)=2607.607 | | E(DIHE)=3929.799 E(IMPR)=522.491 E(VDW )=1363.009 E(ELEC)=-34220.707 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=73.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11901.830 E(kin)=10367.033 temperature=375.143 | | Etotal =-22268.863 grad(E)=29.659 E(BOND)=3474.361 E(ANGL)=2636.048 | | E(DIHE)=3914.692 E(IMPR)=515.647 E(VDW )=1303.879 E(ELEC)=-34203.251 | | E(HARM)=0.000 E(CDIH)=23.566 E(NCS )=0.000 E(NOE )=66.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.405 E(kin)=52.926 temperature=1.915 | | Etotal =59.851 grad(E)=0.189 E(BOND)=49.451 E(ANGL)=41.160 | | E(DIHE)=11.278 E(IMPR)=19.828 E(VDW )=45.188 E(ELEC)=63.481 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=11.996 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11591.760 E(kin)=10399.443 temperature=376.316 | | Etotal =-21991.202 grad(E)=29.915 E(BOND)=3514.323 E(ANGL)=2681.453 | | E(DIHE)=3900.131 E(IMPR)=518.298 E(VDW )=1260.776 E(ELEC)=-33953.979 | | E(HARM)=0.000 E(CDIH)=22.812 E(NCS )=0.000 E(NOE )=64.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=286.452 E(kin)=74.677 temperature=2.702 | | Etotal =251.330 grad(E)=0.346 E(BOND)=58.806 E(ANGL)=64.399 | | E(DIHE)=13.843 E(IMPR)=30.808 E(VDW )=93.426 E(ELEC)=242.291 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=9.590 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.04035 0.02650 0.02236 ang. mom. [amu A/ps] :-102718.40620 164224.58050 14827.93718 kin. ener. [Kcal/mol] : 1.56766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-12325.167 E(kin)=9693.094 temperature=350.756 | | Etotal =-22018.261 grad(E)=29.425 E(BOND)=3404.104 E(ANGL)=2680.758 | | E(DIHE)=3929.799 E(IMPR)=731.488 E(VDW )=1363.009 E(ELEC)=-34220.707 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=73.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13090.553 E(kin)=9727.614 temperature=352.005 | | Etotal =-22818.167 grad(E)=28.566 E(BOND)=3285.223 E(ANGL)=2474.272 | | E(DIHE)=3911.159 E(IMPR)=491.394 E(VDW )=1288.100 E(ELEC)=-34365.566 | | E(HARM)=0.000 E(CDIH)=22.822 E(NCS )=0.000 E(NOE )=74.429 | | 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)=-12810.221 E(kin)=9766.579 temperature=353.415 | | Etotal =-22576.800 grad(E)=28.823 E(BOND)=3327.969 E(ANGL)=2550.172 | | E(DIHE)=3904.956 E(IMPR)=546.955 E(VDW )=1316.428 E(ELEC)=-34319.562 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=75.811 | | 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)=222.660 E(kin)=68.817 temperature=2.490 | | Etotal =181.328 grad(E)=0.195 E(BOND)=39.438 E(ANGL)=48.602 | | E(DIHE)=13.357 E(IMPR)=49.859 E(VDW )=44.033 E(ELEC)=51.837 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13323.435 E(kin)=9726.951 temperature=351.981 | | Etotal =-23050.386 grad(E)=28.440 E(BOND)=3247.902 E(ANGL)=2475.547 | | E(DIHE)=3893.509 E(IMPR)=513.855 E(VDW )=1304.748 E(ELEC)=-34571.699 | | E(HARM)=0.000 E(CDIH)=29.345 E(NCS )=0.000 E(NOE )=56.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13190.014 E(kin)=9700.057 temperature=351.008 | | Etotal =-22890.071 grad(E)=28.580 E(BOND)=3286.600 E(ANGL)=2509.638 | | E(DIHE)=3891.049 E(IMPR)=521.708 E(VDW )=1313.749 E(ELEC)=-34494.008 | | E(HARM)=0.000 E(CDIH)=21.371 E(NCS )=0.000 E(NOE )=59.821 | | 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)=69.649 E(kin)=40.451 temperature=1.464 | | Etotal =86.494 grad(E)=0.140 E(BOND)=31.244 E(ANGL)=34.692 | | E(DIHE)=9.129 E(IMPR)=15.766 E(VDW )=26.795 E(ELEC)=73.905 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13000.118 E(kin)=9733.318 temperature=352.211 | | Etotal =-22733.436 grad(E)=28.701 E(BOND)=3307.285 E(ANGL)=2529.905 | | E(DIHE)=3898.003 E(IMPR)=534.331 E(VDW )=1315.089 E(ELEC)=-34406.785 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=67.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.545 E(kin)=65.516 temperature=2.371 | | Etotal =211.460 grad(E)=0.209 E(BOND)=41.154 E(ANGL)=46.836 | | E(DIHE)=13.387 E(IMPR)=39.071 E(VDW )=36.472 E(ELEC)=108.085 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=10.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13473.211 E(kin)=9661.226 temperature=349.603 | | Etotal =-23134.437 grad(E)=28.699 E(BOND)=3225.032 E(ANGL)=2525.989 | | E(DIHE)=3869.656 E(IMPR)=509.120 E(VDW )=1356.976 E(ELEC)=-34706.577 | | E(HARM)=0.000 E(CDIH)=22.329 E(NCS )=0.000 E(NOE )=63.037 | | 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)=-13333.074 E(kin)=9691.183 temperature=350.687 | | Etotal =-23024.257 grad(E)=28.467 E(BOND)=3275.302 E(ANGL)=2481.141 | | E(DIHE)=3890.840 E(IMPR)=503.785 E(VDW )=1369.994 E(ELEC)=-34633.503 | | E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=63.494 | | 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)=64.684 E(kin)=71.709 temperature=2.595 | | Etotal =105.888 grad(E)=0.277 E(BOND)=47.440 E(ANGL)=36.045 | | E(DIHE)=14.360 E(IMPR)=17.186 E(VDW )=40.335 E(ELEC)=96.881 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=7.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13111.103 E(kin)=9719.273 temperature=351.703 | | Etotal =-22830.376 grad(E)=28.623 E(BOND)=3296.624 E(ANGL)=2513.650 | | E(DIHE)=3895.615 E(IMPR)=524.149 E(VDW )=1333.390 E(ELEC)=-34482.358 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=66.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.177 E(kin)=70.499 temperature=2.551 | | Etotal =228.785 grad(E)=0.259 E(BOND)=45.897 E(ANGL)=49.233 | | E(DIHE)=14.129 E(IMPR)=36.380 E(VDW )=45.815 E(ELEC)=149.463 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=9.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1199794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13461.030 E(kin)=9713.008 temperature=351.477 | | Etotal =-23174.038 grad(E)=28.663 E(BOND)=3222.711 E(ANGL)=2533.917 | | E(DIHE)=3913.258 E(IMPR)=493.149 E(VDW )=1528.955 E(ELEC)=-34946.102 | | E(HARM)=0.000 E(CDIH)=26.641 E(NCS )=0.000 E(NOE )=53.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13501.606 E(kin)=9671.676 temperature=349.981 | | Etotal =-23173.282 grad(E)=28.365 E(BOND)=3276.111 E(ANGL)=2473.899 | | E(DIHE)=3903.534 E(IMPR)=513.177 E(VDW )=1501.732 E(ELEC)=-34922.833 | | E(HARM)=0.000 E(CDIH)=22.403 E(NCS )=0.000 E(NOE )=58.695 | | 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)=15.978 E(kin)=42.694 temperature=1.545 | | Etotal =47.497 grad(E)=0.264 E(BOND)=34.456 E(ANGL)=46.681 | | E(DIHE)=15.141 E(IMPR)=12.567 E(VDW )=100.913 E(ELEC)=132.684 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13208.729 E(kin)=9707.374 temperature=351.273 | | Etotal =-22916.103 grad(E)=28.559 E(BOND)=3291.496 E(ANGL)=2503.713 | | E(DIHE)=3897.595 E(IMPR)=521.406 E(VDW )=1375.476 E(ELEC)=-34592.477 | | E(HARM)=0.000 E(CDIH)=22.234 E(NCS )=0.000 E(NOE )=64.455 | | 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)=282.518 E(kin)=67.883 temperature=2.456 | | Etotal =248.733 grad(E)=0.283 E(BOND)=44.222 E(ANGL)=51.566 | | E(DIHE)=14.791 E(IMPR)=32.476 E(VDW )=97.127 E(ELEC)=239.863 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=10.001 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.02300 -0.03030 0.00161 ang. mom. [amu A/ps] : -38635.98748-199531.66742-123803.60849 kin. ener. [Kcal/mol] : 0.80329 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-13963.763 E(kin)=8993.147 temperature=325.427 | | Etotal =-22956.910 grad(E)=28.702 E(BOND)=3173.165 E(ANGL)=2603.332 | | E(DIHE)=3913.258 E(IMPR)=690.409 E(VDW )=1528.955 E(ELEC)=-34946.102 | | E(HARM)=0.000 E(CDIH)=26.641 E(NCS )=0.000 E(NOE )=53.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14814.631 E(kin)=9134.846 temperature=330.555 | | Etotal =-23949.478 grad(E)=27.612 E(BOND)=3074.649 E(ANGL)=2377.319 | | E(DIHE)=3906.089 E(IMPR)=491.981 E(VDW )=1489.368 E(ELEC)=-35369.293 | | E(HARM)=0.000 E(CDIH)=19.891 E(NCS )=0.000 E(NOE )=60.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14456.070 E(kin)=9088.377 temperature=328.874 | | Etotal =-23544.448 grad(E)=28.063 E(BOND)=3182.942 E(ANGL)=2443.346 | | E(DIHE)=3922.838 E(IMPR)=534.094 E(VDW )=1523.870 E(ELEC)=-35235.571 | | E(HARM)=0.000 E(CDIH)=21.838 E(NCS )=0.000 E(NOE )=62.195 | | 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 50 steps ----------------------- | E(kin)+E(total)=272.475 E(kin)=58.302 temperature=2.110 | | Etotal =252.135 grad(E)=0.276 E(BOND)=51.917 E(ANGL)=57.237 | | E(DIHE)=11.547 E(IMPR)=39.157 E(VDW )=56.625 E(ELEC)=106.583 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=7.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14950.787 E(kin)=9030.009 temperature=326.761 | | Etotal =-23980.795 grad(E)=27.568 E(BOND)=3083.260 E(ANGL)=2378.661 | | E(DIHE)=3913.774 E(IMPR)=503.601 E(VDW )=1549.494 E(ELEC)=-35488.808 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=61.666 | | 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)=-14902.138 E(kin)=8995.696 temperature=325.520 | | Etotal =-23897.834 grad(E)=27.695 E(BOND)=3131.442 E(ANGL)=2363.237 | | E(DIHE)=3918.507 E(IMPR)=498.051 E(VDW )=1554.569 E(ELEC)=-35445.698 | | E(HARM)=0.000 E(CDIH)=23.072 E(NCS )=0.000 E(NOE )=58.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.616 E(kin)=37.204 temperature=1.346 | | Etotal =46.627 grad(E)=0.156 E(BOND)=42.035 E(ANGL)=38.609 | | E(DIHE)=8.299 E(IMPR)=19.960 E(VDW )=28.153 E(ELEC)=41.819 | | E(HARM)=0.000 E(CDIH)=5.433 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14679.104 E(kin)=9042.037 temperature=327.197 | | Etotal =-23721.141 grad(E)=27.879 E(BOND)=3157.192 E(ANGL)=2403.291 | | E(DIHE)=3920.673 E(IMPR)=516.073 E(VDW )=1539.220 E(ELEC)=-35340.634 | | E(HARM)=0.000 E(CDIH)=22.455 E(NCS )=0.000 E(NOE )=60.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=295.576 E(kin)=67.373 temperature=2.438 | | Etotal =253.167 grad(E)=0.290 E(BOND)=53.798 E(ANGL)=63.148 | | E(DIHE)=10.285 E(IMPR)=35.925 E(VDW )=47.277 E(ELEC)=132.638 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15083.299 E(kin)=8947.207 temperature=323.765 | | Etotal =-24030.506 grad(E)=27.469 E(BOND)=3124.513 E(ANGL)=2326.506 | | E(DIHE)=3909.668 E(IMPR)=466.721 E(VDW )=1629.833 E(ELEC)=-35580.979 | | E(HARM)=0.000 E(CDIH)=30.141 E(NCS )=0.000 E(NOE )=63.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14990.015 E(kin)=8994.921 temperature=325.492 | | Etotal =-23984.937 grad(E)=27.613 E(BOND)=3126.240 E(ANGL)=2365.697 | | E(DIHE)=3912.231 E(IMPR)=497.519 E(VDW )=1655.577 E(ELEC)=-35629.515 | | E(HARM)=0.000 E(CDIH)=17.993 E(NCS )=0.000 E(NOE )=69.321 | | 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)=38.352 E(kin)=41.099 temperature=1.487 | | Etotal =59.683 grad(E)=0.147 E(BOND)=38.674 E(ANGL)=31.969 | | E(DIHE)=14.154 E(IMPR)=11.782 E(VDW )=70.703 E(ELEC)=77.032 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14782.741 E(kin)=9026.332 temperature=326.628 | | Etotal =-23809.073 grad(E)=27.790 E(BOND)=3146.875 E(ANGL)=2390.760 | | E(DIHE)=3917.859 E(IMPR)=509.888 E(VDW )=1578.005 E(ELEC)=-35436.928 | | E(HARM)=0.000 E(CDIH)=20.967 E(NCS )=0.000 E(NOE )=63.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=283.223 E(kin)=63.894 temperature=2.312 | | Etotal =243.681 grad(E)=0.281 E(BOND)=51.390 E(ANGL)=57.560 | | E(DIHE)=12.375 E(IMPR)=31.356 E(VDW )=78.517 E(ELEC)=179.587 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=7.534 | | 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 1205322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15018.693 E(kin)=9037.561 temperature=327.035 | | Etotal =-24056.254 grad(E)=27.476 E(BOND)=3105.066 E(ANGL)=2382.035 | | E(DIHE)=3909.319 E(IMPR)=524.904 E(VDW )=1637.080 E(ELEC)=-35687.947 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=58.859 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15011.859 E(kin)=8975.707 temperature=324.796 | | Etotal =-23987.565 grad(E)=27.604 E(BOND)=3133.273 E(ANGL)=2374.347 | | E(DIHE)=3894.786 E(IMPR)=501.471 E(VDW )=1655.294 E(ELEC)=-35623.957 | | E(HARM)=0.000 E(CDIH)=21.619 E(NCS )=0.000 E(NOE )=55.601 | | 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)=16.988 E(kin)=34.644 temperature=1.254 | | Etotal =30.213 grad(E)=0.141 E(BOND)=35.022 E(ANGL)=30.332 | | E(DIHE)=8.255 E(IMPR)=21.419 E(VDW )=23.826 E(ELEC)=41.700 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=3.150 | | 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)=-14840.021 E(kin)=9013.675 temperature=326.170 | | Etotal =-23853.696 grad(E)=27.744 E(BOND)=3143.474 E(ANGL)=2386.657 | | E(DIHE)=3912.091 E(IMPR)=507.784 E(VDW )=1597.328 E(ELEC)=-35483.685 | | E(HARM)=0.000 E(CDIH)=21.130 E(NCS )=0.000 E(NOE )=61.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.719 E(kin)=61.987 temperature=2.243 | | Etotal =225.249 grad(E)=0.266 E(BOND)=48.187 E(ANGL)=52.587 | | E(DIHE)=15.222 E(IMPR)=29.417 E(VDW )=76.718 E(ELEC)=176.584 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=7.533 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.01819 -0.00773 0.02107 ang. mom. [amu A/ps] : 82193.11859-550836.88484 -79728.44159 kin. ener. [Kcal/mol] : 0.46218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-15523.874 E(kin)=8301.211 temperature=300.389 | | Etotal =-23825.085 grad(E)=27.644 E(BOND)=3059.190 E(ANGL)=2453.645 | | E(DIHE)=3909.319 E(IMPR)=730.339 E(VDW )=1637.080 E(ELEC)=-35687.947 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=58.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16350.709 E(kin)=8310.915 temperature=300.740 | | Etotal =-24661.624 grad(E)=27.023 E(BOND)=3028.524 E(ANGL)=2176.232 | | E(DIHE)=3915.567 E(IMPR)=481.550 E(VDW )=1592.412 E(ELEC)=-35942.812 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=69.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16037.063 E(kin)=8392.344 temperature=303.687 | | Etotal =-24429.408 grad(E)=27.060 E(BOND)=3059.961 E(ANGL)=2260.860 | | E(DIHE)=3907.271 E(IMPR)=522.874 E(VDW )=1531.147 E(ELEC)=-35790.409 | | E(HARM)=0.000 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=59.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=270.053 E(kin)=64.553 temperature=2.336 | | Etotal =232.705 grad(E)=0.246 E(BOND)=41.432 E(ANGL)=59.838 | | E(DIHE)=8.896 E(IMPR)=54.852 E(VDW )=51.872 E(ELEC)=70.819 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1207062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16504.782 E(kin)=8286.086 temperature=299.842 | | Etotal =-24790.869 grad(E)=26.804 E(BOND)=3010.984 E(ANGL)=2222.352 | | E(DIHE)=3923.697 E(IMPR)=472.359 E(VDW )=1728.651 E(ELEC)=-36241.592 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=74.887 | | 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)=-16478.911 E(kin)=8308.542 temperature=300.654 | | Etotal =-24787.453 grad(E)=26.716 E(BOND)=3013.910 E(ANGL)=2214.469 | | E(DIHE)=3913.606 E(IMPR)=475.618 E(VDW )=1622.073 E(ELEC)=-36115.862 | | E(HARM)=0.000 E(CDIH)=16.522 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 50 steps ----------------------- | E(kin)+E(total)=49.162 E(kin)=41.298 temperature=1.494 | | Etotal =47.778 grad(E)=0.185 E(BOND)=34.548 E(ANGL)=26.036 | | E(DIHE)=5.874 E(IMPR)=12.153 E(VDW )=38.517 E(ELEC)=60.689 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16257.987 E(kin)=8350.443 temperature=302.171 | | Etotal =-24608.430 grad(E)=26.888 E(BOND)=3036.935 E(ANGL)=2237.665 | | E(DIHE)=3910.439 E(IMPR)=499.246 E(VDW )=1576.610 E(ELEC)=-35953.135 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=65.888 | | 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 100 steps ----------------------- | E(kin)+E(total)=294.075 E(kin)=68.498 temperature=2.479 | | Etotal =245.492 grad(E)=0.277 E(BOND)=44.557 E(ANGL)=51.646 | | E(DIHE)=8.176 E(IMPR)=46.222 E(VDW )=64.452 E(ELEC)=175.583 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=9.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16646.400 E(kin)=8265.513 temperature=299.097 | | Etotal =-24911.913 grad(E)=26.843 E(BOND)=3044.095 E(ANGL)=2178.655 | | E(DIHE)=3917.161 E(IMPR)=484.140 E(VDW )=1872.570 E(ELEC)=-36475.418 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=49.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16598.176 E(kin)=8308.100 temperature=300.638 | | Etotal =-24906.275 grad(E)=26.618 E(BOND)=3013.011 E(ANGL)=2189.004 | | E(DIHE)=3930.873 E(IMPR)=470.418 E(VDW )=1825.750 E(ELEC)=-36412.958 | | E(HARM)=0.000 E(CDIH)=17.475 E(NCS )=0.000 E(NOE )=60.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.276 E(kin)=45.547 temperature=1.648 | | Etotal =47.688 grad(E)=0.157 E(BOND)=32.203 E(ANGL)=33.115 | | E(DIHE)=7.049 E(IMPR)=17.629 E(VDW )=54.150 E(ELEC)=72.744 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16371.383 E(kin)=8336.329 temperature=301.660 | | Etotal =-24707.712 grad(E)=26.798 E(BOND)=3028.960 E(ANGL)=2221.445 | | E(DIHE)=3917.250 E(IMPR)=489.637 E(VDW )=1659.657 E(ELEC)=-36106.410 | | E(HARM)=0.000 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=63.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=289.498 E(kin)=64.946 temperature=2.350 | | Etotal =246.271 grad(E)=0.275 E(BOND)=42.384 E(ANGL)=51.671 | | E(DIHE)=12.407 E(IMPR)=41.384 E(VDW )=132.440 E(ELEC)=263.254 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=9.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16722.656 E(kin)=8357.668 temperature=302.432 | | Etotal =-25080.324 grad(E)=26.390 E(BOND)=2984.961 E(ANGL)=2194.605 | | E(DIHE)=3910.635 E(IMPR)=447.169 E(VDW )=1788.954 E(ELEC)=-36483.143 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=64.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16681.328 E(kin)=8300.708 temperature=300.371 | | Etotal =-24982.037 grad(E)=26.515 E(BOND)=3007.147 E(ANGL)=2179.422 | | E(DIHE)=3907.356 E(IMPR)=476.890 E(VDW )=1815.405 E(ELEC)=-36448.441 | | E(HARM)=0.000 E(CDIH)=19.736 E(NCS )=0.000 E(NOE )=60.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.927 E(kin)=44.578 temperature=1.613 | | Etotal =50.865 grad(E)=0.187 E(BOND)=37.147 E(ANGL)=23.150 | | E(DIHE)=11.493 E(IMPR)=16.057 E(VDW )=28.995 E(ELEC)=41.751 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16448.870 E(kin)=8327.424 temperature=301.338 | | Etotal =-24776.293 grad(E)=26.727 E(BOND)=3023.507 E(ANGL)=2210.939 | | E(DIHE)=3914.777 E(IMPR)=486.450 E(VDW )=1698.594 E(ELEC)=-36191.917 | | E(HARM)=0.000 E(CDIH)=18.264 E(NCS )=0.000 E(NOE )=63.094 | | 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 200 steps ----------------------- | E(kin)+E(total)=284.627 E(kin)=62.435 temperature=2.259 | | Etotal =245.446 grad(E)=0.284 E(BOND)=42.208 E(ANGL)=49.674 | | E(DIHE)=12.916 E(IMPR)=37.140 E(VDW )=133.842 E(ELEC)=272.667 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=8.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.03540 -0.02253 0.02489 ang. mom. [amu A/ps] :-192938.60409 -27620.98686-465094.17770 kin. ener. [Kcal/mol] : 1.31847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-17274.345 E(kin)=7636.060 temperature=276.320 | | Etotal =-24910.405 grad(E)=26.627 E(BOND)=2943.254 E(ANGL)=2263.138 | | E(DIHE)=3910.635 E(IMPR)=590.262 E(VDW )=1788.954 E(ELEC)=-36483.143 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=64.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18004.505 E(kin)=7615.875 temperature=275.589 | | Etotal =-25620.380 grad(E)=25.999 E(BOND)=2890.642 E(ANGL)=2058.282 | | E(DIHE)=3934.363 E(IMPR)=446.603 E(VDW )=1925.046 E(ELEC)=-36939.835 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=49.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17730.112 E(kin)=7689.152 temperature=278.241 | | Etotal =-25419.264 grad(E)=25.894 E(BOND)=2890.585 E(ANGL)=2076.064 | | E(DIHE)=3925.102 E(IMPR)=459.315 E(VDW )=1830.007 E(ELEC)=-36674.112 | | E(HARM)=0.000 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=55.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.575 E(kin)=46.213 temperature=1.672 | | Etotal =189.736 grad(E)=0.241 E(BOND)=33.001 E(ANGL)=53.515 | | E(DIHE)=6.962 E(IMPR)=28.396 E(VDW )=49.899 E(ELEC)=149.107 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=8.151 | | 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 1215671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18175.610 E(kin)=7595.535 temperature=274.853 | | Etotal =-25771.145 grad(E)=25.558 E(BOND)=2870.826 E(ANGL)=2034.293 | | E(DIHE)=3913.136 E(IMPR)=418.721 E(VDW )=1871.446 E(ELEC)=-36959.972 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=64.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18151.882 E(kin)=7618.835 temperature=275.696 | | Etotal =-25770.718 grad(E)=25.527 E(BOND)=2850.347 E(ANGL)=2029.262 | | E(DIHE)=3919.289 E(IMPR)=434.344 E(VDW )=1875.670 E(ELEC)=-36956.709 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=58.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.417 E(kin)=37.971 temperature=1.374 | | Etotal =43.941 grad(E)=0.176 E(BOND)=37.138 E(ANGL)=28.275 | | E(DIHE)=7.329 E(IMPR)=12.537 E(VDW )=61.680 E(ELEC)=49.523 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17940.997 E(kin)=7653.994 temperature=276.969 | | Etotal =-25594.991 grad(E)=25.711 E(BOND)=2870.466 E(ANGL)=2052.663 | | E(DIHE)=3922.196 E(IMPR)=446.830 E(VDW )=1852.839 E(ELEC)=-36815.411 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=57.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=266.676 E(kin)=54.998 temperature=1.990 | | Etotal =223.261 grad(E)=0.279 E(BOND)=40.484 E(ANGL)=48.777 | | E(DIHE)=7.717 E(IMPR)=25.252 E(VDW )=60.568 E(ELEC)=179.744 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=6.451 | | 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 1217272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18275.417 E(kin)=7624.925 temperature=275.917 | | Etotal =-25900.341 grad(E)=25.589 E(BOND)=2885.612 E(ANGL)=1985.576 | | E(DIHE)=3905.943 E(IMPR)=417.830 E(VDW )=1846.105 E(ELEC)=-37036.397 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=75.320 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18235.068 E(kin)=7613.660 temperature=275.509 | | Etotal =-25848.728 grad(E)=25.462 E(BOND)=2845.233 E(ANGL)=2038.905 | | E(DIHE)=3901.110 E(IMPR)=436.103 E(VDW )=1860.841 E(ELEC)=-37020.108 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=72.418 | | 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)=41.003 E(kin)=38.062 temperature=1.377 | | Etotal =52.071 grad(E)=0.114 E(BOND)=37.295 E(ANGL)=33.565 | | E(DIHE)=8.140 E(IMPR)=24.605 E(VDW )=22.570 E(ELEC)=42.081 | | E(HARM)=0.000 E(CDIH)=3.172 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 150 steps ----------------------------- | E(kin)+E(total)=-18039.021 E(kin)=7640.549 temperature=276.482 | | Etotal =-25679.570 grad(E)=25.628 E(BOND)=2862.055 E(ANGL)=2048.077 | | E(DIHE)=3915.167 E(IMPR)=443.254 E(VDW )=1855.506 E(ELEC)=-36883.643 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=62.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=259.207 E(kin)=53.488 temperature=1.936 | | Etotal =220.094 grad(E)=0.265 E(BOND)=41.204 E(ANGL)=44.763 | | E(DIHE)=12.672 E(IMPR)=25.543 E(VDW )=51.280 E(ELEC)=177.314 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=9.422 | | 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 1220792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18322.002 E(kin)=7616.419 temperature=275.609 | | Etotal =-25938.421 grad(E)=25.281 E(BOND)=2839.522 E(ANGL)=2036.380 | | E(DIHE)=3946.779 E(IMPR)=443.959 E(VDW )=1946.259 E(ELEC)=-37232.224 | | E(HARM)=0.000 E(CDIH)=25.426 E(NCS )=0.000 E(NOE )=55.476 | | 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)=-18334.015 E(kin)=7603.467 temperature=275.140 | | Etotal =-25937.482 grad(E)=25.398 E(BOND)=2847.619 E(ANGL)=2026.025 | | E(DIHE)=3912.088 E(IMPR)=430.803 E(VDW )=1898.250 E(ELEC)=-37127.052 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=58.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.990 E(kin)=35.428 temperature=1.282 | | Etotal =35.858 grad(E)=0.155 E(BOND)=37.676 E(ANGL)=36.393 | | E(DIHE)=9.777 E(IMPR)=12.468 E(VDW )=47.286 E(ELEC)=84.144 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18112.769 E(kin)=7631.279 temperature=276.147 | | Etotal =-25744.048 grad(E)=25.571 E(BOND)=2858.446 E(ANGL)=2042.564 | | E(DIHE)=3914.397 E(IMPR)=440.141 E(VDW )=1866.192 E(ELEC)=-36944.495 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=61.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.472 E(kin)=52.128 temperature=1.886 | | Etotal =221.641 grad(E)=0.262 E(BOND)=40.832 E(ANGL)=43.876 | | E(DIHE)=12.088 E(IMPR)=23.607 E(VDW )=53.608 E(ELEC)=190.943 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=8.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00168 0.00591 -0.02632 ang. mom. [amu A/ps] : 103133.84179 -1510.70727 56051.69917 kin. ener. [Kcal/mol] : 0.40465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-18790.182 E(kin)=6986.240 temperature=252.805 | | Etotal =-25776.422 grad(E)=25.656 E(BOND)=2801.435 E(ANGL)=2097.684 | | E(DIHE)=3946.779 E(IMPR)=582.741 E(VDW )=1946.259 E(ELEC)=-37232.224 | | E(HARM)=0.000 E(CDIH)=25.426 E(NCS )=0.000 E(NOE )=55.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1223520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19735.970 E(kin)=6935.673 temperature=250.975 | | Etotal =-26671.642 grad(E)=24.843 E(BOND)=2719.276 E(ANGL)=1854.651 | | E(DIHE)=3919.173 E(IMPR)=440.490 E(VDW )=1859.718 E(ELEC)=-37558.400 | | E(HARM)=0.000 E(CDIH)=24.291 E(NCS )=0.000 E(NOE )=69.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19338.588 E(kin)=7023.794 temperature=254.164 | | Etotal =-26362.381 grad(E)=25.041 E(BOND)=2749.101 E(ANGL)=1919.446 | | E(DIHE)=3920.627 E(IMPR)=444.012 E(VDW )=1902.109 E(ELEC)=-37377.490 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=62.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=280.646 E(kin)=53.377 temperature=1.932 | | Etotal =249.586 grad(E)=0.302 E(BOND)=49.421 E(ANGL)=60.937 | | E(DIHE)=9.587 E(IMPR)=27.319 E(VDW )=32.970 E(ELEC)=113.033 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=6.303 | | 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 1224536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19811.584 E(kin)=6909.481 temperature=250.028 | | Etotal =-26721.066 grad(E)=24.900 E(BOND)=2722.064 E(ANGL)=1852.259 | | E(DIHE)=3912.239 E(IMPR)=435.157 E(VDW )=2084.419 E(ELEC)=-37806.825 | | E(HARM)=0.000 E(CDIH)=17.572 E(NCS )=0.000 E(NOE )=62.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19823.501 E(kin)=6917.990 temperature=250.336 | | Etotal =-26741.492 grad(E)=24.617 E(BOND)=2701.617 E(ANGL)=1856.845 | | E(DIHE)=3920.056 E(IMPR)=424.928 E(VDW )=1965.441 E(ELEC)=-37690.791 | | E(HARM)=0.000 E(CDIH)=16.502 E(NCS )=0.000 E(NOE )=63.911 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.314 E(kin)=42.755 temperature=1.547 | | Etotal =42.212 grad(E)=0.201 E(BOND)=42.712 E(ANGL)=34.573 | | E(DIHE)=9.148 E(IMPR)=12.990 E(VDW )=58.545 E(ELEC)=62.256 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=5.128 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19581.044 E(kin)=6970.892 temperature=252.250 | | Etotal =-26551.936 grad(E)=24.829 E(BOND)=2725.359 E(ANGL)=1888.145 | | E(DIHE)=3920.342 E(IMPR)=434.470 E(VDW )=1933.775 E(ELEC)=-37534.141 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=63.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=314.097 E(kin)=71.674 temperature=2.594 | | Etotal =260.708 grad(E)=0.333 E(BOND)=51.933 E(ANGL)=58.600 | | E(DIHE)=9.375 E(IMPR)=23.422 E(VDW )=57.096 E(ELEC)=181.288 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20137.028 E(kin)=6897.743 temperature=249.603 | | Etotal =-27034.771 grad(E)=24.460 E(BOND)=2698.956 E(ANGL)=1819.459 | | E(DIHE)=3917.604 E(IMPR)=402.021 E(VDW )=2058.651 E(ELEC)=-38004.427 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=57.123 | | 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)=-20000.400 E(kin)=6947.690 temperature=251.410 | | Etotal =-26948.091 grad(E)=24.475 E(BOND)=2697.710 E(ANGL)=1850.708 | | E(DIHE)=3904.204 E(IMPR)=403.037 E(VDW )=2096.320 E(ELEC)=-37975.262 | | E(HARM)=0.000 E(CDIH)=19.007 E(NCS )=0.000 E(NOE )=56.186 | | 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)=109.323 E(kin)=34.710 temperature=1.256 | | Etotal =103.325 grad(E)=0.138 E(BOND)=32.952 E(ANGL)=28.803 | | E(DIHE)=6.514 E(IMPR)=10.484 E(VDW )=29.006 E(ELEC)=90.145 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=5.202 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19720.830 E(kin)=6963.158 temperature=251.970 | | Etotal =-26683.988 grad(E)=24.711 E(BOND)=2716.143 E(ANGL)=1875.666 | | E(DIHE)=3914.962 E(IMPR)=423.993 E(VDW )=1987.957 E(ELEC)=-37681.181 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=61.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=329.901 E(kin)=62.817 temperature=2.273 | | Etotal =289.389 grad(E)=0.328 E(BOND)=48.269 E(ANGL)=53.641 | | E(DIHE)=11.428 E(IMPR)=24.938 E(VDW )=91.242 E(ELEC)=260.501 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20239.242 E(kin)=6895.789 temperature=249.532 | | Etotal =-27135.031 grad(E)=24.414 E(BOND)=2703.375 E(ANGL)=1864.726 | | E(DIHE)=3904.815 E(IMPR)=404.361 E(VDW )=2058.775 E(ELEC)=-38141.284 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=53.824 | | 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)=-20212.836 E(kin)=6921.684 temperature=250.469 | | Etotal =-27134.520 grad(E)=24.306 E(BOND)=2670.515 E(ANGL)=1812.608 | | E(DIHE)=3914.018 E(IMPR)=396.275 E(VDW )=2039.732 E(ELEC)=-38037.391 | | E(HARM)=0.000 E(CDIH)=17.136 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.200 E(kin)=27.668 temperature=1.001 | | Etotal =40.348 grad(E)=0.127 E(BOND)=34.508 E(ANGL)=28.049 | | E(DIHE)=9.379 E(IMPR)=9.770 E(VDW )=24.045 E(ELEC)=37.130 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=3.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19843.831 E(kin)=6952.790 temperature=251.595 | | Etotal =-26796.621 grad(E)=24.610 E(BOND)=2704.736 E(ANGL)=1859.902 | | E(DIHE)=3914.726 E(IMPR)=417.063 E(VDW )=2000.900 E(ELEC)=-37770.234 | | E(HARM)=0.000 E(CDIH)=17.366 E(NCS )=0.000 E(NOE )=58.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=356.957 E(kin)=58.936 temperature=2.133 | | Etotal =318.238 grad(E)=0.340 E(BOND)=49.350 E(ANGL)=55.680 | | E(DIHE)=10.960 E(IMPR)=25.187 E(VDW )=83.012 E(ELEC)=273.918 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00851 -0.00734 -0.03923 ang. mom. [amu A/ps] :-127443.38128 27460.62374-151886.74783 kin. ener. [Kcal/mol] : 0.92236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-20772.384 E(kin)=6208.434 temperature=224.659 | | Etotal =-26980.818 grad(E)=24.963 E(BOND)=2670.334 E(ANGL)=1924.568 | | E(DIHE)=3904.815 E(IMPR)=531.773 E(VDW )=2058.775 E(ELEC)=-38141.284 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=53.824 | | 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 1233042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21541.043 E(kin)=6217.146 temperature=224.975 | | Etotal =-27758.188 grad(E)=24.003 E(BOND)=2638.361 E(ANGL)=1698.989 | | E(DIHE)=3899.812 E(IMPR)=387.189 E(VDW )=2176.439 E(ELEC)=-38629.843 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=54.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21266.475 E(kin)=6311.630 temperature=228.394 | | Etotal =-27578.105 grad(E)=24.204 E(BOND)=2607.571 E(ANGL)=1747.777 | | E(DIHE)=3916.568 E(IMPR)=395.102 E(VDW )=2056.666 E(ELEC)=-38373.714 | | E(HARM)=0.000 E(CDIH)=16.346 E(NCS )=0.000 E(NOE )=55.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=255.398 E(kin)=62.636 temperature=2.267 | | Etotal =213.138 grad(E)=0.260 E(BOND)=42.740 E(ANGL)=55.874 | | E(DIHE)=8.266 E(IMPR)=27.310 E(VDW )=43.508 E(ELEC)=138.919 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=3.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1233231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21715.510 E(kin)=6283.527 temperature=227.377 | | Etotal =-27999.037 grad(E)=23.737 E(BOND)=2577.982 E(ANGL)=1663.521 | | E(DIHE)=3900.614 E(IMPR)=394.904 E(VDW )=2165.291 E(ELEC)=-38774.769 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=56.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21613.956 E(kin)=6240.986 temperature=225.837 | | Etotal =-27854.942 grad(E)=23.863 E(BOND)=2578.311 E(ANGL)=1708.202 | | E(DIHE)=3905.966 E(IMPR)=385.940 E(VDW )=2230.079 E(ELEC)=-38736.436 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=56.533 | | 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)=43.559 E(kin)=26.290 temperature=0.951 | | Etotal =58.547 grad(E)=0.123 E(BOND)=35.865 E(ANGL)=20.123 | | E(DIHE)=7.899 E(IMPR)=11.011 E(VDW )=38.499 E(ELEC)=55.340 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21440.215 E(kin)=6276.308 temperature=227.116 | | Etotal =-27716.523 grad(E)=24.034 E(BOND)=2592.941 E(ANGL)=1727.990 | | E(DIHE)=3911.267 E(IMPR)=390.521 E(VDW )=2143.372 E(ELEC)=-38555.075 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=56.056 | | 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 100 steps ----------------------- | E(kin)+E(total)=252.485 E(kin)=59.622 temperature=2.158 | | Etotal =208.776 grad(E)=0.265 E(BOND)=42.078 E(ANGL)=46.422 | | E(DIHE)=9.668 E(IMPR)=21.320 E(VDW )=95.946 E(ELEC)=209.934 | | E(HARM)=0.000 E(CDIH)=2.670 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 | ------------------------------------------------------------------------------- NBONDS: found 1234965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21785.149 E(kin)=6207.882 temperature=224.639 | | Etotal =-27993.032 grad(E)=23.784 E(BOND)=2606.683 E(ANGL)=1677.573 | | E(DIHE)=3898.902 E(IMPR)=381.003 E(VDW )=2303.977 E(ELEC)=-38939.696 | | E(HARM)=0.000 E(CDIH)=16.576 E(NCS )=0.000 E(NOE )=61.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21747.277 E(kin)=6224.334 temperature=225.235 | | Etotal =-27971.611 grad(E)=23.754 E(BOND)=2558.640 E(ANGL)=1709.900 | | E(DIHE)=3899.525 E(IMPR)=385.976 E(VDW )=2223.925 E(ELEC)=-38830.243 | | E(HARM)=0.000 E(CDIH)=18.874 E(NCS )=0.000 E(NOE )=61.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.402 E(kin)=29.370 temperature=1.063 | | Etotal =37.861 grad(E)=0.106 E(BOND)=40.015 E(ANGL)=20.911 | | E(DIHE)=7.847 E(IMPR)=12.818 E(VDW )=44.496 E(ELEC)=74.653 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21542.569 E(kin)=6258.983 temperature=226.489 | | Etotal =-27801.553 grad(E)=23.941 E(BOND)=2581.508 E(ANGL)=1721.960 | | E(DIHE)=3907.353 E(IMPR)=389.006 E(VDW )=2170.223 E(ELEC)=-38646.798 | | E(HARM)=0.000 E(CDIH)=17.228 E(NCS )=0.000 E(NOE )=57.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.290 E(kin)=57.076 temperature=2.065 | | Etotal =209.752 grad(E)=0.261 E(BOND)=44.447 E(ANGL)=40.683 | | E(DIHE)=10.652 E(IMPR)=19.036 E(VDW )=90.769 E(ELEC)=219.238 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=4.366 | | 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 1237258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21790.110 E(kin)=6225.081 temperature=225.262 | | Etotal =-28015.191 grad(E)=23.590 E(BOND)=2612.737 E(ANGL)=1680.878 | | E(DIHE)=3918.588 E(IMPR)=378.006 E(VDW )=2316.746 E(ELEC)=-38999.004 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=56.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21783.229 E(kin)=6218.386 temperature=225.020 | | Etotal =-28001.615 grad(E)=23.728 E(BOND)=2574.040 E(ANGL)=1696.685 | | E(DIHE)=3915.091 E(IMPR)=377.159 E(VDW )=2333.990 E(ELEC)=-38969.785 | | E(HARM)=0.000 E(CDIH)=16.277 E(NCS )=0.000 E(NOE )=54.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.766 E(kin)=29.818 temperature=1.079 | | Etotal =35.366 grad(E)=0.130 E(BOND)=48.159 E(ANGL)=21.856 | | E(DIHE)=8.661 E(IMPR)=11.578 E(VDW )=20.587 E(ELEC)=52.212 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=5.507 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21602.734 E(kin)=6248.834 temperature=226.121 | | Etotal =-27851.568 grad(E)=23.888 E(BOND)=2579.641 E(ANGL)=1715.641 | | E(DIHE)=3909.288 E(IMPR)=386.044 E(VDW )=2211.165 E(ELEC)=-38727.544 | | E(HARM)=0.000 E(CDIH)=16.990 E(NCS )=0.000 E(NOE )=57.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.336 E(kin)=54.540 temperature=1.974 | | Etotal =202.026 grad(E)=0.252 E(BOND)=45.518 E(ANGL)=38.478 | | E(DIHE)=10.728 E(IMPR)=18.210 E(VDW )=106.367 E(ELEC)=237.256 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=4.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.01252 -0.00927 -0.00567 ang. mom. [amu A/ps] : -39712.84671 203771.65189 133349.33627 kin. ener. [Kcal/mol] : 0.15223 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-22403.825 E(kin)=5564.306 temperature=201.351 | | Etotal =-27968.131 grad(E)=23.715 E(BOND)=2578.500 E(ANGL)=1735.790 | | E(DIHE)=3918.588 E(IMPR)=404.391 E(VDW )=2316.746 E(ELEC)=-38999.004 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=56.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23167.488 E(kin)=5581.161 temperature=201.961 | | Etotal =-28748.649 grad(E)=22.480 E(BOND)=2456.735 E(ANGL)=1525.716 | | E(DIHE)=3904.695 E(IMPR)=350.781 E(VDW )=2267.667 E(ELEC)=-39334.124 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=63.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22876.448 E(kin)=5620.438 temperature=203.382 | | Etotal =-28496.886 grad(E)=22.671 E(BOND)=2466.658 E(ANGL)=1566.172 | | E(DIHE)=3905.935 E(IMPR)=368.143 E(VDW )=2278.979 E(ELEC)=-39157.546 | | E(HARM)=0.000 E(CDIH)=16.838 E(NCS )=0.000 E(NOE )=57.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.113 E(kin)=47.093 temperature=1.704 | | Etotal =192.346 grad(E)=0.327 E(BOND)=57.354 E(ANGL)=44.231 | | E(DIHE)=10.117 E(IMPR)=17.510 E(VDW )=21.094 E(ELEC)=114.646 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.815 | | 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 1240631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23238.816 E(kin)=5578.818 temperature=201.876 | | Etotal =-28817.634 grad(E)=22.095 E(BOND)=2438.802 E(ANGL)=1510.140 | | E(DIHE)=3886.951 E(IMPR)=355.945 E(VDW )=2322.929 E(ELEC)=-39403.562 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=54.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23255.896 E(kin)=5534.483 temperature=200.272 | | Etotal =-28790.379 grad(E)=22.294 E(BOND)=2426.862 E(ANGL)=1536.065 | | E(DIHE)=3896.646 E(IMPR)=356.076 E(VDW )=2336.759 E(ELEC)=-39416.304 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=58.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.027 E(kin)=34.878 temperature=1.262 | | Etotal =37.493 grad(E)=0.159 E(BOND)=42.461 E(ANGL)=22.730 | | E(DIHE)=5.919 E(IMPR)=8.454 E(VDW )=39.724 E(ELEC)=66.281 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23066.172 E(kin)=5577.460 temperature=201.827 | | Etotal =-28643.632 grad(E)=22.482 E(BOND)=2446.760 E(ANGL)=1551.118 | | E(DIHE)=3901.291 E(IMPR)=362.110 E(VDW )=2307.869 E(ELEC)=-39286.925 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=57.971 | | 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 100 steps ----------------------- | E(kin)+E(total)=249.596 E(kin)=59.701 temperature=2.160 | | Etotal =201.832 grad(E)=0.319 E(BOND)=54.242 E(ANGL)=38.251 | | E(DIHE)=9.501 E(IMPR)=15.015 E(VDW )=42.966 E(ELEC)=159.710 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=3.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1241787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23329.734 E(kin)=5543.683 temperature=200.605 | | Etotal =-28873.417 grad(E)=22.278 E(BOND)=2434.563 E(ANGL)=1483.188 | | E(DIHE)=3909.062 E(IMPR)=357.692 E(VDW )=2294.947 E(ELEC)=-39426.751 | | E(HARM)=0.000 E(CDIH)=17.308 E(NCS )=0.000 E(NOE )=56.573 | | 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)=-23294.319 E(kin)=5537.958 temperature=200.397 | | Etotal =-28832.277 grad(E)=22.273 E(BOND)=2424.669 E(ANGL)=1511.158 | | E(DIHE)=3899.625 E(IMPR)=353.494 E(VDW )=2311.479 E(ELEC)=-39402.495 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=53.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.012 E(kin)=24.876 temperature=0.900 | | Etotal =32.227 grad(E)=0.213 E(BOND)=46.351 E(ANGL)=24.750 | | E(DIHE)=8.532 E(IMPR)=6.470 E(VDW )=14.337 E(ELEC)=47.718 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23142.221 E(kin)=5564.293 temperature=201.350 | | Etotal =-28706.514 grad(E)=22.413 E(BOND)=2439.396 E(ANGL)=1537.798 | | E(DIHE)=3900.735 E(IMPR)=359.238 E(VDW )=2309.073 E(ELEC)=-39325.448 | | E(HARM)=0.000 E(CDIH)=16.078 E(NCS )=0.000 E(NOE )=56.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.783 E(kin)=54.122 temperature=1.958 | | Etotal =188.180 grad(E)=0.304 E(BOND)=52.783 E(ANGL)=39.172 | | E(DIHE)=9.223 E(IMPR)=13.444 E(VDW )=36.085 E(ELEC)=143.986 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=4.426 | | 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 1243875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1246867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23458.221 E(kin)=5511.388 temperature=199.436 | | Etotal =-28969.610 grad(E)=22.285 E(BOND)=2383.087 E(ANGL)=1550.657 | | E(DIHE)=3890.755 E(IMPR)=360.240 E(VDW )=2358.825 E(ELEC)=-39583.779 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=55.633 | | 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)=-23420.276 E(kin)=5542.570 temperature=200.564 | | Etotal =-28962.847 grad(E)=22.141 E(BOND)=2417.476 E(ANGL)=1506.153 | | E(DIHE)=3903.340 E(IMPR)=353.171 E(VDW )=2356.316 E(ELEC)=-39572.237 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=57.999 | | 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)=46.080 E(kin)=28.451 temperature=1.030 | | Etotal =45.848 grad(E)=0.201 E(BOND)=46.123 E(ANGL)=22.667 | | E(DIHE)=5.937 E(IMPR)=10.376 E(VDW )=28.825 E(ELEC)=78.974 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=3.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23211.735 E(kin)=5558.862 temperature=201.154 | | Etotal =-28770.597 grad(E)=22.345 E(BOND)=2433.916 E(ANGL)=1529.887 | | E(DIHE)=3901.386 E(IMPR)=357.721 E(VDW )=2320.884 E(ELEC)=-39387.146 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=56.962 | | 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 200 steps ----------------------- | E(kin)+E(total)=234.463 E(kin)=49.877 temperature=1.805 | | Etotal =198.505 grad(E)=0.306 E(BOND)=52.071 E(ANGL)=38.302 | | E(DIHE)=8.595 E(IMPR)=13.014 E(VDW )=40.036 E(ELEC)=168.902 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.358 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.00802 0.00433 0.02880 ang. mom. [amu A/ps] : 3750.48793 -15518.87512 358010.46938 kin. ener. [Kcal/mol] : 0.50532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-24115.544 E(kin)=4819.954 temperature=174.416 | | Etotal =-28935.498 grad(E)=22.359 E(BOND)=2352.920 E(ANGL)=1602.578 | | E(DIHE)=3890.755 E(IMPR)=372.598 E(VDW )=2358.825 E(ELEC)=-39583.779 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=55.633 | | 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 1247908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24825.151 E(kin)=4872.209 temperature=176.307 | | Etotal =-29697.360 grad(E)=20.971 E(BOND)=2214.190 E(ANGL)=1367.541 | | E(DIHE)=3888.447 E(IMPR)=321.274 E(VDW )=2409.133 E(ELEC)=-39978.012 | | E(HARM)=0.000 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=63.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24539.210 E(kin)=4923.381 temperature=178.158 | | Etotal =-29462.592 grad(E)=21.364 E(BOND)=2298.529 E(ANGL)=1420.131 | | E(DIHE)=3893.428 E(IMPR)=334.690 E(VDW )=2385.769 E(ELEC)=-39866.462 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=58.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.545 E(kin)=57.810 temperature=2.092 | | Etotal =196.950 grad(E)=0.395 E(BOND)=45.017 E(ANGL)=45.427 | | E(DIHE)=7.025 E(IMPR)=13.593 E(VDW )=18.883 E(ELEC)=140.326 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24944.272 E(kin)=4842.652 temperature=175.237 | | Etotal =-29786.924 grad(E)=20.868 E(BOND)=2239.566 E(ANGL)=1360.245 | | E(DIHE)=3883.262 E(IMPR)=338.122 E(VDW )=2551.057 E(ELEC)=-40219.603 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=48.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24911.277 E(kin)=4849.472 temperature=175.484 | | Etotal =-29760.749 grad(E)=21.000 E(BOND)=2265.163 E(ANGL)=1371.797 | | E(DIHE)=3887.892 E(IMPR)=323.451 E(VDW )=2486.844 E(ELEC)=-40167.094 | | E(HARM)=0.000 E(CDIH)=13.716 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.875 E(kin)=35.101 temperature=1.270 | | Etotal =44.681 grad(E)=0.186 E(BOND)=30.553 E(ANGL)=21.690 | | E(DIHE)=6.316 E(IMPR)=8.030 E(VDW )=72.759 E(ELEC)=94.986 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=5.785 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24725.244 E(kin)=4886.427 temperature=176.821 | | Etotal =-29611.671 grad(E)=21.182 E(BOND)=2281.846 E(ANGL)=1395.964 | | E(DIHE)=3890.660 E(IMPR)=329.071 E(VDW )=2436.307 E(ELEC)=-40016.778 | | E(HARM)=0.000 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=57.757 | | 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 100 steps ----------------------- | E(kin)+E(total)=244.384 E(kin)=60.438 temperature=2.187 | | Etotal =206.440 grad(E)=0.358 E(BOND)=41.933 E(ANGL)=43.024 | | E(DIHE)=7.230 E(IMPR)=12.498 E(VDW )=73.344 E(ELEC)=192.228 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1254322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24964.488 E(kin)=4851.156 temperature=175.545 | | Etotal =-29815.644 grad(E)=20.925 E(BOND)=2247.681 E(ANGL)=1367.832 | | E(DIHE)=3883.552 E(IMPR)=320.686 E(VDW )=2553.489 E(ELEC)=-40268.880 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=62.404 | | 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)=-24954.108 E(kin)=4839.120 temperature=175.109 | | Etotal =-29793.228 grad(E)=20.963 E(BOND)=2254.388 E(ANGL)=1375.300 | | E(DIHE)=3886.482 E(IMPR)=325.851 E(VDW )=2547.522 E(ELEC)=-40255.769 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=59.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.643 E(kin)=22.595 temperature=0.818 | | Etotal =26.298 grad(E)=0.097 E(BOND)=24.376 E(ANGL)=21.965 | | E(DIHE)=4.235 E(IMPR)=11.234 E(VDW )=13.951 E(ELEC)=29.973 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24801.532 E(kin)=4870.658 temperature=176.250 | | Etotal =-29672.190 grad(E)=21.109 E(BOND)=2272.693 E(ANGL)=1389.076 | | E(DIHE)=3889.267 E(IMPR)=327.998 E(VDW )=2473.379 E(ELEC)=-40096.442 | | E(HARM)=0.000 E(CDIH)=13.457 E(NCS )=0.000 E(NOE )=58.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.041 E(kin)=55.701 temperature=2.016 | | Etotal =189.650 grad(E)=0.315 E(BOND)=39.215 E(ANGL)=38.598 | | E(DIHE)=6.686 E(IMPR)=12.186 E(VDW )=79.998 E(ELEC)=193.976 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1254926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1255618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24974.054 E(kin)=4806.188 temperature=173.918 | | Etotal =-29780.243 grad(E)=21.057 E(BOND)=2262.624 E(ANGL)=1409.240 | | E(DIHE)=3870.347 E(IMPR)=327.872 E(VDW )=2530.003 E(ELEC)=-40254.190 | | E(HARM)=0.000 E(CDIH)=13.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24993.004 E(kin)=4836.478 temperature=175.014 | | Etotal =-29829.483 grad(E)=20.927 E(BOND)=2261.600 E(ANGL)=1373.476 | | E(DIHE)=3874.547 E(IMPR)=326.519 E(VDW )=2528.508 E(ELEC)=-40264.179 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=54.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.328 E(kin)=25.366 temperature=0.918 | | Etotal =33.414 grad(E)=0.137 E(BOND)=32.918 E(ANGL)=18.567 | | E(DIHE)=9.303 E(IMPR)=12.271 E(VDW )=25.442 E(ELEC)=33.238 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=2.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24849.400 E(kin)=4862.113 temperature=175.941 | | Etotal =-29711.513 grad(E)=21.063 E(BOND)=2269.920 E(ANGL)=1385.176 | | E(DIHE)=3885.587 E(IMPR)=327.628 E(VDW )=2487.161 E(ELEC)=-40138.376 | | E(HARM)=0.000 E(CDIH)=13.950 E(NCS )=0.000 E(NOE )=57.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.735 E(kin)=52.028 temperature=1.883 | | Etotal =178.588 grad(E)=0.292 E(BOND)=38.044 E(ANGL)=35.343 | | E(DIHE)=9.788 E(IMPR)=12.224 E(VDW )=74.374 E(ELEC)=183.770 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00740 0.00343 -0.04143 ang. mom. [amu A/ps] : 292491.77334 152838.29657 -29922.28552 kin. ener. [Kcal/mol] : 0.98757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-25582.615 E(kin)=4152.226 temperature=150.253 | | Etotal =-29734.841 grad(E)=21.195 E(BOND)=2247.398 E(ANGL)=1456.926 | | E(DIHE)=3870.347 E(IMPR)=340.813 E(VDW )=2530.003 E(ELEC)=-40254.190 | | E(HARM)=0.000 E(CDIH)=13.384 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 | ------------------------------------------------------------------------------- NBONDS: found 1257494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26336.001 E(kin)=4180.155 temperature=151.264 | | Etotal =-30516.156 grad(E)=19.774 E(BOND)=2118.650 E(ANGL)=1255.495 | | E(DIHE)=3860.684 E(IMPR)=305.652 E(VDW )=2577.555 E(ELEC)=-40703.092 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=55.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26047.915 E(kin)=4236.980 temperature=153.320 | | Etotal =-30284.894 grad(E)=19.968 E(BOND)=2147.928 E(ANGL)=1289.741 | | E(DIHE)=3864.367 E(IMPR)=305.143 E(VDW )=2497.190 E(ELEC)=-40458.854 | | E(HARM)=0.000 E(CDIH)=14.157 E(NCS )=0.000 E(NOE )=55.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.133 E(kin)=47.712 temperature=1.727 | | Etotal =199.593 grad(E)=0.294 E(BOND)=32.879 E(ANGL)=43.063 | | E(DIHE)=7.356 E(IMPR)=15.018 E(VDW )=32.936 E(ELEC)=130.453 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1259379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26539.407 E(kin)=4124.637 temperature=149.255 | | Etotal =-30664.045 grad(E)=19.509 E(BOND)=2129.156 E(ANGL)=1234.811 | | E(DIHE)=3877.939 E(IMPR)=285.265 E(VDW )=2787.659 E(ELEC)=-41042.567 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=49.700 | | 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)=-26474.486 E(kin)=4168.662 temperature=150.848 | | Etotal =-30643.148 grad(E)=19.491 E(BOND)=2119.033 E(ANGL)=1229.683 | | E(DIHE)=3871.061 E(IMPR)=290.686 E(VDW )=2720.167 E(ELEC)=-40939.569 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=54.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.498 E(kin)=25.147 temperature=0.910 | | Etotal =48.826 grad(E)=0.137 E(BOND)=19.163 E(ANGL)=15.663 | | E(DIHE)=6.396 E(IMPR)=9.786 E(VDW )=61.809 E(ELEC)=99.648 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.432 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-26261.200 E(kin)=4202.821 temperature=152.084 | | Etotal =-30464.021 grad(E)=19.729 E(BOND)=2133.481 E(ANGL)=1259.712 | | E(DIHE)=3867.714 E(IMPR)=297.914 E(VDW )=2608.679 E(ELEC)=-40699.211 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=54.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.258 E(kin)=51.198 temperature=1.853 | | Etotal =230.645 grad(E)=0.331 E(BOND)=30.542 E(ANGL)=44.177 | | E(DIHE)=7.662 E(IMPR)=14.591 E(VDW )=121.993 E(ELEC)=266.919 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=2.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1260514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1260396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26565.624 E(kin)=4183.859 temperature=151.398 | | Etotal =-30749.484 grad(E)=19.324 E(BOND)=2085.759 E(ANGL)=1201.735 | | E(DIHE)=3885.162 E(IMPR)=292.854 E(VDW )=2656.074 E(ELEC)=-40936.909 | | E(HARM)=0.000 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=55.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26555.125 E(kin)=4149.597 temperature=150.158 | | Etotal =-30704.722 grad(E)=19.388 E(BOND)=2103.782 E(ANGL)=1223.950 | | E(DIHE)=3880.289 E(IMPR)=293.575 E(VDW )=2730.008 E(ELEC)=-41002.866 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=54.902 | | 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)=14.413 E(kin)=24.013 temperature=0.869 | | Etotal =25.970 grad(E)=0.111 E(BOND)=18.878 E(ANGL)=13.947 | | E(DIHE)=2.693 E(IMPR)=6.845 E(VDW )=37.512 E(ELEC)=41.509 | | E(HARM)=0.000 E(CDIH)=1.414 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 150 steps ----------------------------- | E(kin)+E(total)=-26359.175 E(kin)=4185.080 temperature=151.442 | | Etotal =-30544.255 grad(E)=19.616 E(BOND)=2123.581 E(ANGL)=1247.791 | | E(DIHE)=3871.906 E(IMPR)=296.468 E(VDW )=2649.122 E(ELEC)=-40800.430 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=54.798 | | 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 150 steps ----------------------- | E(kin)+E(total)=262.769 E(kin)=50.687 temperature=1.834 | | Etotal =220.373 grad(E)=0.321 E(BOND)=30.605 E(ANGL)=40.622 | | E(DIHE)=8.758 E(IMPR)=12.718 E(VDW )=116.884 E(ELEC)=261.843 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26516.655 E(kin)=4144.339 temperature=149.968 | | Etotal =-30660.994 grad(E)=19.449 E(BOND)=2097.038 E(ANGL)=1263.838 | | E(DIHE)=3895.806 E(IMPR)=281.354 E(VDW )=2615.873 E(ELEC)=-40872.979 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=44.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26548.901 E(kin)=4138.699 temperature=149.764 | | Etotal =-30687.599 grad(E)=19.394 E(BOND)=2102.125 E(ANGL)=1227.295 | | E(DIHE)=3892.883 E(IMPR)=290.251 E(VDW )=2608.744 E(ELEC)=-40869.525 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=48.147 | | 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)=25.147 E(kin)=21.255 temperature=0.769 | | Etotal =32.226 grad(E)=0.121 E(BOND)=22.190 E(ANGL)=17.924 | | E(DIHE)=9.275 E(IMPR)=7.582 E(VDW )=18.070 E(ELEC)=21.756 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26406.607 E(kin)=4173.484 temperature=151.022 | | Etotal =-30580.091 grad(E)=19.560 E(BOND)=2118.217 E(ANGL)=1242.667 | | E(DIHE)=3877.150 E(IMPR)=294.914 E(VDW )=2639.028 E(ELEC)=-40817.704 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=53.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.266 E(kin)=49.429 temperature=1.789 | | Etotal =201.335 grad(E)=0.300 E(BOND)=30.198 E(ANGL)=37.372 | | E(DIHE)=12.710 E(IMPR)=11.955 E(VDW )=103.120 E(ELEC)=228.986 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=4.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00508 -0.01989 0.00001 ang. mom. [amu A/ps] : 136889.59673 90406.74908 23176.63733 kin. ener. [Kcal/mol] : 0.23337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-27132.724 E(kin)=3478.273 temperature=125.865 | | Etotal =-30610.996 grad(E)=19.613 E(BOND)=2097.038 E(ANGL)=1307.409 | | E(DIHE)=3895.806 E(IMPR)=287.780 E(VDW )=2615.873 E(ELEC)=-40872.979 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=44.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1261180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27912.868 E(kin)=3502.059 temperature=126.726 | | Etotal =-31414.927 grad(E)=17.914 E(BOND)=1961.330 E(ANGL)=1081.933 | | E(DIHE)=3887.280 E(IMPR)=265.537 E(VDW )=2695.454 E(ELEC)=-41374.335 | | E(HARM)=0.000 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=56.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27636.382 E(kin)=3549.573 temperature=128.445 | | Etotal =-31185.955 grad(E)=18.249 E(BOND)=1977.286 E(ANGL)=1120.543 | | E(DIHE)=3886.307 E(IMPR)=272.863 E(VDW )=2600.948 E(ELEC)=-41109.019 | | E(HARM)=0.000 E(CDIH)=12.466 E(NCS )=0.000 E(NOE )=52.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.521 E(kin)=56.959 temperature=2.061 | | Etotal =189.533 grad(E)=0.382 E(BOND)=34.106 E(ANGL)=42.074 | | E(DIHE)=4.490 E(IMPR)=10.159 E(VDW )=45.294 E(ELEC)=154.514 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28107.446 E(kin)=3469.255 temperature=125.539 | | Etotal =-31576.702 grad(E)=17.571 E(BOND)=1945.653 E(ANGL)=1058.866 | | E(DIHE)=3886.429 E(IMPR)=255.358 E(VDW )=2894.580 E(ELEC)=-41683.656 | | E(HARM)=0.000 E(CDIH)=12.222 E(NCS )=0.000 E(NOE )=53.846 | | 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)=-28014.268 E(kin)=3476.676 temperature=125.808 | | Etotal =-31490.945 grad(E)=17.790 E(BOND)=1949.344 E(ANGL)=1078.684 | | E(DIHE)=3883.744 E(IMPR)=264.720 E(VDW )=2813.153 E(ELEC)=-41547.853 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=54.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.498 E(kin)=19.953 temperature=0.722 | | Etotal =57.442 grad(E)=0.159 E(BOND)=21.484 E(ANGL)=18.987 | | E(DIHE)=3.727 E(IMPR)=6.266 E(VDW )=46.282 E(ELEC)=101.879 | | E(HARM)=0.000 E(CDIH)=1.839 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27825.325 E(kin)=3513.124 temperature=127.126 | | Etotal =-31338.450 grad(E)=18.019 E(BOND)=1963.315 E(ANGL)=1099.614 | | E(DIHE)=3885.026 E(IMPR)=268.792 E(VDW )=2707.050 E(ELEC)=-41328.436 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=53.585 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.332 E(kin)=56.122 temperature=2.031 | | Etotal =207.041 grad(E)=0.372 E(BOND)=31.742 E(ANGL)=38.774 | | E(DIHE)=4.321 E(IMPR)=9.371 E(VDW )=115.562 E(ELEC)=255.482 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=2.843 | | 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 1264718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28081.641 E(kin)=3468.537 temperature=125.513 | | Etotal =-31550.178 grad(E)=17.661 E(BOND)=1894.781 E(ANGL)=1108.990 | | E(DIHE)=3867.131 E(IMPR)=264.782 E(VDW )=2807.006 E(ELEC)=-41553.098 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=51.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28105.143 E(kin)=3451.380 temperature=124.892 | | Etotal =-31556.523 grad(E)=17.672 E(BOND)=1939.576 E(ANGL)=1076.687 | | E(DIHE)=3877.634 E(IMPR)=262.556 E(VDW )=2858.858 E(ELEC)=-41636.225 | | E(HARM)=0.000 E(CDIH)=11.335 E(NCS )=0.000 E(NOE )=53.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.188 E(kin)=16.139 temperature=0.584 | | Etotal =20.978 grad(E)=0.082 E(BOND)=14.627 E(ANGL)=16.629 | | E(DIHE)=5.760 E(IMPR)=7.464 E(VDW )=41.285 E(ELEC)=54.422 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27918.598 E(kin)=3492.543 temperature=126.382 | | Etotal =-31411.141 grad(E)=17.904 E(BOND)=1955.402 E(ANGL)=1091.971 | | E(DIHE)=3882.562 E(IMPR)=266.713 E(VDW )=2757.653 E(ELEC)=-41431.032 | | E(HARM)=0.000 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=53.408 | | 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 150 steps ----------------------- | E(kin)+E(total)=246.131 E(kin)=55.080 temperature=1.993 | | Etotal =198.222 grad(E)=0.348 E(BOND)=29.466 E(ANGL)=34.803 | | E(DIHE)=5.970 E(IMPR)=9.260 E(VDW )=120.799 E(ELEC)=256.034 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1266149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28065.295 E(kin)=3395.000 temperature=122.852 | | Etotal =-31460.294 grad(E)=18.055 E(BOND)=1963.732 E(ANGL)=1139.855 | | E(DIHE)=3878.254 E(IMPR)=275.644 E(VDW )=2763.841 E(ELEC)=-41545.396 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=54.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28085.929 E(kin)=3451.584 temperature=124.900 | | Etotal =-31537.514 grad(E)=17.691 E(BOND)=1938.635 E(ANGL)=1085.487 | | E(DIHE)=3874.954 E(IMPR)=263.788 E(VDW )=2750.203 E(ELEC)=-41512.196 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=49.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.978 E(kin)=21.436 temperature=0.776 | | Etotal =26.669 grad(E)=0.156 E(BOND)=17.182 E(ANGL)=21.372 | | E(DIHE)=3.280 E(IMPR)=6.096 E(VDW )=21.804 E(ELEC)=36.945 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=1.980 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-27960.431 E(kin)=3482.303 temperature=126.011 | | Etotal =-31442.734 grad(E)=17.850 E(BOND)=1951.210 E(ANGL)=1090.350 | | E(DIHE)=3880.660 E(IMPR)=265.982 E(VDW )=2755.790 E(ELEC)=-41451.323 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=52.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.243 E(kin)=52.008 temperature=1.882 | | Etotal =180.669 grad(E)=0.325 E(BOND)=27.887 E(ANGL)=32.102 | | E(DIHE)=6.346 E(IMPR)=8.672 E(VDW )=105.231 E(ELEC)=225.258 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.999 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.00590 -0.00461 -0.01016 ang. mom. [amu A/ps] :-100422.54986 10830.13412-110346.54417 kin. ener. [Kcal/mol] : 0.08822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-28691.832 E(kin)=2733.022 temperature=98.898 | | Etotal =-31424.855 grad(E)=18.173 E(BOND)=1963.732 E(ANGL)=1175.294 | | E(DIHE)=3878.254 E(IMPR)=275.644 E(VDW )=2763.841 E(ELEC)=-41545.396 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=54.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29492.438 E(kin)=2795.153 temperature=101.146 | | Etotal =-32287.591 grad(E)=15.970 E(BOND)=1793.876 E(ANGL)=955.719 | | E(DIHE)=3860.810 E(IMPR)=244.074 E(VDW )=2833.963 E(ELEC)=-42034.008 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=49.593 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-29183.526 E(kin)=2861.120 temperature=103.533 | | Etotal =-32044.646 grad(E)=16.431 E(BOND)=1821.617 E(ANGL)=994.624 | | E(DIHE)=3872.344 E(IMPR)=249.749 E(VDW )=2732.928 E(ELEC)=-41774.129 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=46.866 | | 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)=246.365 E(kin)=54.736 temperature=1.981 | | Etotal =210.232 grad(E)=0.453 E(BOND)=32.645 E(ANGL)=45.943 | | E(DIHE)=7.186 E(IMPR)=10.572 E(VDW )=52.725 E(ELEC)=163.410 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1267941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29606.981 E(kin)=2762.768 temperature=99.974 | | Etotal =-32369.749 grad(E)=15.728 E(BOND)=1800.765 E(ANGL)=919.122 | | E(DIHE)=3877.116 E(IMPR)=242.814 E(VDW )=2940.631 E(ELEC)=-42214.347 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=54.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29560.619 E(kin)=2776.421 temperature=100.468 | | Etotal =-32337.040 grad(E)=15.923 E(BOND)=1787.905 E(ANGL)=932.456 | | E(DIHE)=3870.559 E(IMPR)=240.402 E(VDW )=2921.834 E(ELEC)=-42155.847 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=53.841 | | 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)=31.769 E(kin)=24.389 temperature=0.883 | | Etotal =36.439 grad(E)=0.221 E(BOND)=25.018 E(ANGL)=16.708 | | E(DIHE)=4.761 E(IMPR)=6.839 E(VDW )=39.807 E(ELEC)=61.141 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=1.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29372.073 E(kin)=2818.770 temperature=102.000 | | Etotal =-32190.843 grad(E)=16.177 E(BOND)=1804.761 E(ANGL)=963.540 | | E(DIHE)=3871.452 E(IMPR)=245.075 E(VDW )=2827.381 E(ELEC)=-41964.988 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=50.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.686 E(kin)=59.908 temperature=2.168 | | Etotal =210.086 grad(E)=0.437 E(BOND)=33.614 E(ANGL)=46.489 | | E(DIHE)=6.160 E(IMPR)=10.055 E(VDW )=105.374 E(ELEC)=227.261 | | E(HARM)=0.000 E(CDIH)=1.181 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 | ------------------------------------------------------------------------------- NBONDS: found 1268430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1268763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29602.462 E(kin)=2790.453 temperature=100.976 | | Etotal =-32392.915 grad(E)=15.620 E(BOND)=1754.418 E(ANGL)=909.400 | | E(DIHE)=3876.457 E(IMPR)=236.858 E(VDW )=2830.767 E(ELEC)=-42065.256 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29608.114 E(kin)=2763.584 temperature=100.003 | | Etotal =-32371.698 grad(E)=15.861 E(BOND)=1779.249 E(ANGL)=928.261 | | E(DIHE)=3873.614 E(IMPR)=234.493 E(VDW )=2910.180 E(ELEC)=-42161.638 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=52.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.707 E(kin)=19.807 temperature=0.717 | | Etotal =22.246 grad(E)=0.147 E(BOND)=16.104 E(ANGL)=14.726 | | E(DIHE)=2.369 E(IMPR)=5.817 E(VDW )=39.558 E(ELEC)=53.771 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29450.753 E(kin)=2800.375 temperature=101.335 | | Etotal =-32251.128 grad(E)=16.071 E(BOND)=1796.257 E(ANGL)=951.781 | | E(DIHE)=3872.172 E(IMPR)=241.548 E(VDW )=2854.980 E(ELEC)=-42030.538 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=51.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.107 E(kin)=56.570 temperature=2.047 | | Etotal =191.983 grad(E)=0.396 E(BOND)=31.375 E(ANGL)=42.304 | | E(DIHE)=5.311 E(IMPR)=10.177 E(VDW )=97.198 E(ELEC)=209.736 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=3.826 | | 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 1269540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29534.122 E(kin)=2766.206 temperature=100.098 | | Etotal =-32300.328 grad(E)=15.916 E(BOND)=1789.854 E(ANGL)=955.553 | | E(DIHE)=3882.990 E(IMPR)=233.105 E(VDW )=2911.873 E(ELEC)=-42131.975 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=45.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29561.398 E(kin)=2754.781 temperature=99.685 | | Etotal =-32316.179 grad(E)=15.940 E(BOND)=1781.890 E(ANGL)=933.820 | | E(DIHE)=3877.668 E(IMPR)=233.754 E(VDW )=2888.773 E(ELEC)=-42094.302 | | E(HARM)=0.000 E(CDIH)=11.224 E(NCS )=0.000 E(NOE )=50.994 | | 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)=17.285 E(kin)=16.938 temperature=0.613 | | Etotal =19.992 grad(E)=0.120 E(BOND)=14.516 E(ANGL)=14.400 | | E(DIHE)=3.351 E(IMPR)=6.967 E(VDW )=22.348 E(ELEC)=19.792 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=5.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29478.414 E(kin)=2788.976 temperature=100.922 | | Etotal =-32267.391 grad(E)=16.038 E(BOND)=1792.665 E(ANGL)=947.290 | | E(DIHE)=3873.546 E(IMPR)=239.599 E(VDW )=2863.428 E(ELEC)=-42046.479 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=51.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.876 E(kin)=53.494 temperature=1.936 | | Etotal =168.928 grad(E)=0.353 E(BOND)=28.804 E(ANGL)=38.139 | | E(DIHE)=5.443 E(IMPR)=10.060 E(VDW )=86.166 E(ELEC)=183.989 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=4.273 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : -0.00549 0.01163 0.00766 ang. mom. [amu A/ps] :-188601.46211 371615.21608-222366.07646 kin. ener. [Kcal/mol] : 0.12410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-30217.918 E(kin)=2082.410 temperature=75.354 | | Etotal =-32300.328 grad(E)=15.916 E(BOND)=1789.854 E(ANGL)=955.553 | | E(DIHE)=3882.990 E(IMPR)=233.105 E(VDW )=2911.873 E(ELEC)=-42131.975 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=45.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1270367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30997.514 E(kin)=2114.058 temperature=76.500 | | Etotal =-33111.572 grad(E)=13.836 E(BOND)=1632.489 E(ANGL)=802.504 | | E(DIHE)=3863.012 E(IMPR)=200.204 E(VDW )=2960.716 E(ELEC)=-42634.334 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=53.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30714.783 E(kin)=2167.867 temperature=78.447 | | Etotal =-32882.651 grad(E)=14.277 E(BOND)=1648.101 E(ANGL)=822.448 | | E(DIHE)=3868.244 E(IMPR)=205.767 E(VDW )=2870.597 E(ELEC)=-42357.012 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=48.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.933 E(kin)=54.823 temperature=1.984 | | Etotal =200.009 grad(E)=0.471 E(BOND)=31.607 E(ANGL)=36.505 | | E(DIHE)=6.600 E(IMPR)=6.389 E(VDW )=57.114 E(ELEC)=173.733 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=4.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1270304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31111.963 E(kin)=2079.929 temperature=75.265 | | Etotal =-33191.892 grad(E)=13.518 E(BOND)=1641.719 E(ANGL)=765.459 | | E(DIHE)=3857.033 E(IMPR)=199.853 E(VDW )=3096.713 E(ELEC)=-42813.645 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=49.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31054.956 E(kin)=2085.421 temperature=75.463 | | Etotal =-33140.377 grad(E)=13.744 E(BOND)=1624.044 E(ANGL)=777.427 | | E(DIHE)=3863.477 E(IMPR)=201.402 E(VDW )=3077.182 E(ELEC)=-42745.243 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=51.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.172 E(kin)=19.798 temperature=0.716 | | Etotal =35.234 grad(E)=0.193 E(BOND)=26.412 E(ANGL)=12.793 | | E(DIHE)=3.954 E(IMPR)=3.298 E(VDW )=54.144 E(ELEC)=79.975 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.717 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30884.870 E(kin)=2126.644 temperature=76.955 | | Etotal =-33011.514 grad(E)=14.011 E(BOND)=1636.073 E(ANGL)=799.938 | | E(DIHE)=3865.861 E(IMPR)=203.584 E(VDW )=2973.889 E(ELEC)=-42551.127 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=49.945 | | 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 100 steps ----------------------- | E(kin)+E(total)=242.058 E(kin)=58.293 temperature=2.109 | | Etotal =192.946 grad(E)=0.448 E(BOND)=31.512 E(ANGL)=35.424 | | E(DIHE)=5.940 E(IMPR)=5.533 E(VDW )=117.329 E(ELEC)=236.581 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1271125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1271421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31113.718 E(kin)=2087.844 temperature=75.551 | | Etotal =-33201.561 grad(E)=13.574 E(BOND)=1603.760 E(ANGL)=769.365 | | E(DIHE)=3855.214 E(IMPR)=204.581 E(VDW )=2951.703 E(ELEC)=-42644.371 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=48.167 | | 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)=-31130.613 E(kin)=2073.105 temperature=75.018 | | Etotal =-33203.718 grad(E)=13.625 E(BOND)=1615.288 E(ANGL)=775.714 | | E(DIHE)=3856.473 E(IMPR)=202.056 E(VDW )=3057.271 E(ELEC)=-42770.325 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=49.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.884 E(kin)=17.418 temperature=0.630 | | Etotal =19.732 grad(E)=0.127 E(BOND)=22.204 E(ANGL)=10.467 | | E(DIHE)=2.905 E(IMPR)=4.831 E(VDW )=51.965 E(ELEC)=61.928 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.836 | | 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)=-30966.784 E(kin)=2108.798 temperature=76.309 | | Etotal =-33075.582 grad(E)=13.882 E(BOND)=1629.145 E(ANGL)=791.863 | | E(DIHE)=3862.731 E(IMPR)=203.075 E(VDW )=3001.683 E(ELEC)=-42624.193 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=49.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.191 E(kin)=54.804 temperature=1.983 | | Etotal =182.093 grad(E)=0.415 E(BOND)=30.370 E(ANGL)=31.678 | | E(DIHE)=6.776 E(IMPR)=5.358 E(VDW )=107.808 E(ELEC)=221.967 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=3.248 | | 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 1272338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1272722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31062.777 E(kin)=2053.940 temperature=74.324 | | Etotal =-33116.717 grad(E)=13.863 E(BOND)=1621.523 E(ANGL)=810.144 | | E(DIHE)=3870.634 E(IMPR)=204.547 E(VDW )=2899.030 E(ELEC)=-42584.029 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=52.107 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31094.084 E(kin)=2065.901 temperature=74.757 | | Etotal =-33159.985 grad(E)=13.676 E(BOND)=1610.777 E(ANGL)=783.577 | | E(DIHE)=3864.415 E(IMPR)=202.680 E(VDW )=2914.472 E(ELEC)=-42590.700 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=45.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.352 E(kin)=9.924 temperature=0.359 | | Etotal =21.283 grad(E)=0.075 E(BOND)=20.870 E(ANGL)=10.981 | | E(DIHE)=7.468 E(IMPR)=6.370 E(VDW )=25.411 E(ELEC)=34.584 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30998.609 E(kin)=2098.074 temperature=75.921 | | Etotal =-33096.683 grad(E)=13.830 E(BOND)=1624.553 E(ANGL)=789.792 | | E(DIHE)=3863.152 E(IMPR)=202.976 E(VDW )=2979.881 E(ELEC)=-42615.820 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=48.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.180 E(kin)=51.208 temperature=1.853 | | Etotal =162.227 grad(E)=0.372 E(BOND)=29.392 E(ANGL)=28.207 | | E(DIHE)=6.994 E(IMPR)=5.631 E(VDW )=101.511 E(ELEC)=193.549 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.553 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.00070 -0.02001 -0.01070 ang. mom. [amu A/ps] :-178474.93284-116031.73246-222126.24648 kin. ener. [Kcal/mol] : 0.28552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-31735.302 E(kin)=1381.416 temperature=49.988 | | Etotal =-33116.717 grad(E)=13.863 E(BOND)=1621.523 E(ANGL)=810.144 | | E(DIHE)=3870.634 E(IMPR)=204.547 E(VDW )=2899.030 E(ELEC)=-42584.029 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=52.107 | | 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 1273278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32516.671 E(kin)=1410.998 temperature=51.059 | | Etotal =-33927.670 grad(E)=11.343 E(BOND)=1464.192 E(ANGL)=643.859 | | E(DIHE)=3841.290 E(IMPR)=171.430 E(VDW )=2975.124 E(ELEC)=-43075.546 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=44.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32217.495 E(kin)=1477.138 temperature=53.452 | | Etotal =-33694.633 grad(E)=11.878 E(BOND)=1485.151 E(ANGL)=670.111 | | E(DIHE)=3858.375 E(IMPR)=179.045 E(VDW )=2896.028 E(ELEC)=-42836.421 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=44.681 | | 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 50 steps ----------------------- | E(kin)+E(total)=238.946 E(kin)=48.467 temperature=1.754 | | Etotal =201.874 grad(E)=0.539 E(BOND)=33.274 E(ANGL)=31.644 | | E(DIHE)=9.931 E(IMPR)=9.149 E(VDW )=33.720 E(ELEC)=153.651 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1274187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32607.503 E(kin)=1384.688 temperature=50.107 | | Etotal =-33992.192 grad(E)=11.028 E(BOND)=1497.146 E(ANGL)=619.906 | | E(DIHE)=3844.485 E(IMPR)=164.276 E(VDW )=3197.565 E(ELEC)=-43369.891 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=45.786 | | 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)=-32564.754 E(kin)=1391.766 temperature=50.363 | | Etotal =-33956.520 grad(E)=11.214 E(BOND)=1462.614 E(ANGL)=635.804 | | E(DIHE)=3843.193 E(IMPR)=171.778 E(VDW )=3127.951 E(ELEC)=-43252.607 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=46.036 | | 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)=22.726 E(kin)=18.822 temperature=0.681 | | Etotal =29.052 grad(E)=0.211 E(BOND)=20.690 E(ANGL)=11.859 | | E(DIHE)=2.904 E(IMPR)=5.094 E(VDW )=70.693 E(ELEC)=89.132 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32391.124 E(kin)=1434.452 temperature=51.907 | | Etotal =-33825.576 grad(E)=11.546 E(BOND)=1473.882 E(ANGL)=652.958 | | E(DIHE)=3850.784 E(IMPR)=175.412 E(VDW )=3011.989 E(ELEC)=-43044.514 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=45.359 | | 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 100 steps ----------------------- | E(kin)+E(total)=242.803 E(kin)=56.336 temperature=2.039 | | Etotal =194.795 grad(E)=0.527 E(BOND)=29.910 E(ANGL)=29.415 | | E(DIHE)=10.543 E(IMPR)=8.248 E(VDW )=128.508 E(ELEC)=243.062 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1275543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32580.640 E(kin)=1393.933 temperature=50.441 | | Etotal =-33974.573 grad(E)=11.139 E(BOND)=1459.188 E(ANGL)=625.100 | | E(DIHE)=3856.278 E(IMPR)=168.726 E(VDW )=3156.058 E(ELEC)=-43301.196 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=52.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32602.601 E(kin)=1378.987 temperature=49.900 | | Etotal =-33981.588 grad(E)=11.135 E(BOND)=1457.871 E(ANGL)=629.050 | | E(DIHE)=3852.933 E(IMPR)=171.809 E(VDW )=3179.421 E(ELEC)=-43330.664 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=48.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.812 E(kin)=14.155 temperature=0.512 | | Etotal =17.987 grad(E)=0.137 E(BOND)=15.429 E(ANGL)=7.842 | | E(DIHE)=4.537 E(IMPR)=3.068 E(VDW )=16.244 E(ELEC)=31.276 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32461.617 E(kin)=1415.964 temperature=51.238 | | Etotal =-33877.580 grad(E)=11.409 E(BOND)=1468.545 E(ANGL)=644.988 | | E(DIHE)=3851.501 E(IMPR)=174.211 E(VDW )=3067.800 E(ELEC)=-43139.898 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=46.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.974 E(kin)=53.537 temperature=1.937 | | Etotal =175.537 grad(E)=0.479 E(BOND)=27.069 E(ANGL)=26.913 | | E(DIHE)=9.055 E(IMPR)=7.168 E(VDW )=131.633 E(ELEC)=240.641 | | E(HARM)=0.000 E(CDIH)=1.039 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 | ------------------------------------------------------------------------------- NBONDS: found 1276739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1278012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32531.512 E(kin)=1365.701 temperature=49.419 | | Etotal =-33897.213 grad(E)=11.458 E(BOND)=1481.107 E(ANGL)=655.332 | | E(DIHE)=3863.985 E(IMPR)=173.611 E(VDW )=3096.452 E(ELEC)=-43222.979 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=46.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32563.216 E(kin)=1375.318 temperature=49.767 | | Etotal =-33938.533 grad(E)=11.220 E(BOND)=1457.031 E(ANGL)=634.039 | | E(DIHE)=3860.076 E(IMPR)=171.195 E(VDW )=3092.964 E(ELEC)=-43208.839 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=46.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.434 E(kin)=8.271 temperature=0.299 | | Etotal =20.075 grad(E)=0.086 E(BOND)=15.878 E(ANGL)=6.797 | | E(DIHE)=2.454 E(IMPR)=3.208 E(VDW )=31.835 E(ELEC)=44.124 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.454 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-32487.016 E(kin)=1405.802 temperature=50.871 | | Etotal =-33892.819 grad(E)=11.362 E(BOND)=1465.667 E(ANGL)=642.251 | | E(DIHE)=3853.645 E(IMPR)=173.457 E(VDW )=3074.091 E(ELEC)=-43157.133 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=46.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.376 E(kin)=49.765 temperature=1.801 | | Etotal =154.620 grad(E)=0.425 E(BOND)=25.247 E(ANGL)=24.027 | | E(DIHE)=8.763 E(IMPR)=6.543 E(VDW )=115.618 E(ELEC)=211.682 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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 9271 SELRPN: 1413 atoms have been selected out of 9271 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 9271 SELRPN: 1413 atoms have been selected out of 9271 SELRPN: 1413 atoms have been selected out of 9271 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 SELRPN: 9271 atoms have been selected out of 9271 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 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 SELRPN: 15 atoms have been selected out of 9271 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 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 SELRPN: 6 atoms have been selected out of 9271 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 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 SELRPN: 12 atoms have been selected out of 9271 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 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 SELRPN: 8 atoms have been selected out of 9271 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 161 atoms have been selected out of 9271 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 SELRPN: 173 atoms have been selected out of 9271 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9271 atoms have been selected out of 9271 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= 27813 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/ps] : 0.00151 0.00563 0.00020 ang. mom. [amu A/ps] : -79085.92844-137236.63549 -25203.84891 kin. ener. [Kcal/mol] : 0.01881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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)=-33208.632 E(kin)=688.581 temperature=24.917 | | Etotal =-33897.213 grad(E)=11.458 E(BOND)=1481.107 E(ANGL)=655.332 | | E(DIHE)=3863.985 E(IMPR)=173.611 E(VDW )=3096.452 E(ELEC)=-43222.979 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=46.042 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33968.912 E(kin)=722.200 temperature=26.134 | | Etotal =-34691.112 grad(E)=7.989 E(BOND)=1311.721 E(ANGL)=489.625 | | E(DIHE)=3847.514 E(IMPR)=138.099 E(VDW )=3202.269 E(ELEC)=-43733.578 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=45.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33692.218 E(kin)=783.706 temperature=28.359 | | Etotal =-34475.923 grad(E)=8.668 E(BOND)=1323.449 E(ANGL)=525.145 | | E(DIHE)=3852.655 E(IMPR)=144.365 E(VDW )=3098.103 E(ELEC)=-43472.708 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.605 E(kin)=52.110 temperature=1.886 | | Etotal =191.430 grad(E)=0.737 E(BOND)=32.468 E(ANGL)=32.010 | | E(DIHE)=5.178 E(IMPR)=7.007 E(VDW )=54.712 E(ELEC)=168.516 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1278933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1279995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34058.785 E(kin)=695.974 temperature=25.185 | | Etotal =-34754.758 grad(E)=7.549 E(BOND)=1330.250 E(ANGL)=470.230 | | E(DIHE)=3841.877 E(IMPR)=136.991 E(VDW )=3337.365 E(ELEC)=-43923.950 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=44.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34022.912 E(kin)=700.931 temperature=25.364 | | Etotal =-34723.843 grad(E)=7.797 E(BOND)=1298.657 E(ANGL)=485.845 | | E(DIHE)=3844.835 E(IMPR)=137.481 E(VDW )=3289.643 E(ELEC)=-43832.775 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.714 E(kin)=15.376 temperature=0.556 | | Etotal =25.687 grad(E)=0.276 E(BOND)=19.523 E(ANGL)=10.776 | | E(DIHE)=2.090 E(IMPR)=2.089 E(VDW )=42.324 E(ELEC)=64.830 | | E(HARM)=0.000 E(CDIH)=0.818 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33857.565 E(kin)=742.319 temperature=26.862 | | Etotal =-34599.883 grad(E)=8.232 E(BOND)=1311.053 E(ANGL)=505.495 | | E(DIHE)=3848.745 E(IMPR)=140.923 E(VDW )=3193.873 E(ELEC)=-43652.741 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.823 E(kin)=56.470 temperature=2.043 | | Etotal =184.441 grad(E)=0.707 E(BOND)=29.518 E(ANGL)=30.928 | | E(DIHE)=5.557 E(IMPR)=6.211 E(VDW )=107.537 E(ELEC)=220.709 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1280677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34039.294 E(kin)=704.310 temperature=25.486 | | Etotal =-34743.604 grad(E)=7.627 E(BOND)=1298.171 E(ANGL)=488.711 | | E(DIHE)=3839.305 E(IMPR)=135.513 E(VDW )=3192.566 E(ELEC)=-43749.983 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=44.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34053.791 E(kin)=688.856 temperature=24.927 | | Etotal =-34742.647 grad(E)=7.716 E(BOND)=1297.016 E(ANGL)=488.185 | | E(DIHE)=3839.841 E(IMPR)=137.847 E(VDW )=3275.637 E(ELEC)=-43833.784 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=45.125 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.819 E(kin)=11.602 temperature=0.420 | | Etotal =14.331 grad(E)=0.178 E(BOND)=15.538 E(ANGL)=6.875 | | E(DIHE)=1.607 E(IMPR)=2.627 E(VDW )=45.568 E(ELEC)=53.434 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33922.973 E(kin)=724.498 temperature=26.217 | | Etotal =-34647.471 grad(E)=8.060 E(BOND)=1306.374 E(ANGL)=499.725 | | E(DIHE)=3845.777 E(IMPR)=139.898 E(VDW )=3221.128 E(ELEC)=-43713.089 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=44.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.193 E(kin)=52.971 temperature=1.917 | | Etotal =165.157 grad(E)=0.635 E(BOND)=26.555 E(ANGL)=26.833 | | E(DIHE)=6.250 E(IMPR)=5.488 E(VDW )=99.435 E(ELEC)=201.768 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.129 | | 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 1281586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33987.161 E(kin)=675.331 temperature=24.438 | | Etotal =-34662.492 grad(E)=8.139 E(BOND)=1313.161 E(ANGL)=517.840 | | E(DIHE)=3848.615 E(IMPR)=141.812 E(VDW )=3185.787 E(ELEC)=-43718.939 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=42.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34021.465 E(kin)=684.206 temperature=24.759 | | Etotal =-34705.672 grad(E)=7.806 E(BOND)=1292.257 E(ANGL)=491.261 | | E(DIHE)=3846.063 E(IMPR)=140.952 E(VDW )=3171.690 E(ELEC)=-43698.520 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=43.466 | | 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)=16.154 E(kin)=8.036 temperature=0.291 | | Etotal =20.408 grad(E)=0.121 E(BOND)=15.506 E(ANGL)=6.900 | | E(DIHE)=3.292 E(IMPR)=3.154 E(VDW )=13.026 E(ELEC)=19.064 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33947.596 E(kin)=714.425 temperature=25.852 | | Etotal =-34662.021 grad(E)=7.997 E(BOND)=1302.845 E(ANGL)=497.609 | | E(DIHE)=3845.848 E(IMPR)=140.161 E(VDW )=3208.768 E(ELEC)=-43709.447 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=44.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.821 E(kin)=49.244 temperature=1.782 | | Etotal =145.591 grad(E)=0.564 E(BOND)=25.027 E(ANGL)=23.777 | | E(DIHE)=5.659 E(IMPR)=5.029 E(VDW )=88.973 E(ELEC)=175.110 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.124 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.68887 -5.17721 -12.52121 velocity [A/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= 27813 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34662.492 grad(E)=8.139 E(BOND)=1313.161 E(ANGL)=517.840 | | E(DIHE)=3848.615 E(IMPR)=141.812 E(VDW )=3185.787 E(ELEC)=-43718.939 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=42.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34670.555 grad(E)=7.988 E(BOND)=1309.471 E(ANGL)=514.105 | | E(DIHE)=3848.578 E(IMPR)=141.221 E(VDW )=3185.671 E(ELEC)=-43718.815 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=42.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34736.282 grad(E)=6.664 E(BOND)=1278.814 E(ANGL)=483.941 | | E(DIHE)=3848.273 E(IMPR)=136.637 E(VDW )=3184.673 E(ELEC)=-43717.698 | | E(HARM)=0.000 E(CDIH)=6.305 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34880.372 grad(E)=4.152 E(BOND)=1195.554 E(ANGL)=425.690 | | E(DIHE)=3847.452 E(IMPR)=133.225 E(VDW )=3181.147 E(ELEC)=-43712.358 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=42.303 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34923.238 grad(E)=5.658 E(BOND)=1157.160 E(ANGL)=411.926 | | E(DIHE)=3846.559 E(IMPR)=146.142 E(VDW )=3178.076 E(ELEC)=-43711.734 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=42.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-34925.942 grad(E)=4.479 E(BOND)=1162.395 E(ANGL)=414.020 | | E(DIHE)=3846.697 E(IMPR)=135.501 E(VDW )=3178.629 E(ELEC)=-43711.856 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=42.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34976.784 grad(E)=2.515 E(BOND)=1141.381 E(ANGL)=400.687 | | E(DIHE)=3846.348 E(IMPR)=125.280 E(VDW )=3174.750 E(ELEC)=-43713.703 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=41.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-34977.471 grad(E)=2.782 E(BOND)=1141.020 E(ANGL)=399.941 | | E(DIHE)=3846.328 E(IMPR)=126.423 E(VDW )=3174.299 E(ELEC)=-43713.945 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34997.340 grad(E)=2.605 E(BOND)=1135.731 E(ANGL)=395.263 | | E(DIHE)=3846.326 E(IMPR)=123.293 E(VDW )=3171.481 E(ELEC)=-43717.802 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=41.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34997.340 grad(E)=2.603 E(BOND)=1135.733 E(ANGL)=395.265 | | E(DIHE)=3846.326 E(IMPR)=123.284 E(VDW )=3171.483 E(ELEC)=-43717.799 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=41.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35018.041 grad(E)=2.369 E(BOND)=1130.035 E(ANGL)=390.969 | | E(DIHE)=3846.364 E(IMPR)=121.367 E(VDW )=3168.179 E(ELEC)=-43723.273 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=41.571 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-35018.813 grad(E)=2.858 E(BOND)=1129.611 E(ANGL)=390.461 | | E(DIHE)=3846.393 E(IMPR)=123.492 E(VDW )=3167.451 E(ELEC)=-43724.551 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=41.533 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35046.000 grad(E)=1.971 E(BOND)=1126.110 E(ANGL)=386.778 | | E(DIHE)=3846.241 E(IMPR)=116.682 E(VDW )=3162.746 E(ELEC)=-43732.667 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=41.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-35048.074 grad(E)=2.477 E(BOND)=1126.999 E(ANGL)=386.761 | | E(DIHE)=3846.239 E(IMPR)=118.249 E(VDW )=3161.213 E(ELEC)=-43735.594 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=41.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-35065.007 grad(E)=3.211 E(BOND)=1126.045 E(ANGL)=381.978 | | E(DIHE)=3845.490 E(IMPR)=124.306 E(VDW )=3156.360 E(ELEC)=-43746.687 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=41.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35065.947 grad(E)=2.571 E(BOND)=1125.410 E(ANGL)=382.393 | | E(DIHE)=3845.614 E(IMPR)=120.488 E(VDW )=3157.190 E(ELEC)=-43744.627 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=41.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35088.337 grad(E)=1.964 E(BOND)=1127.149 E(ANGL)=377.353 | | E(DIHE)=3845.281 E(IMPR)=118.479 E(VDW )=3153.382 E(ELEC)=-43757.132 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=40.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35089.861 grad(E)=2.479 E(BOND)=1129.477 E(ANGL)=376.648 | | E(DIHE)=3845.207 E(IMPR)=120.824 E(VDW )=3152.273 E(ELEC)=-43761.331 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=40.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35116.125 grad(E)=2.517 E(BOND)=1132.027 E(ANGL)=371.865 | | E(DIHE)=3844.984 E(IMPR)=121.911 E(VDW )=3148.290 E(ELEC)=-43781.941 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=40.398 | | 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= 0.0001 ----------------------- | Etotal =-35117.025 grad(E)=3.026 E(BOND)=1133.764 E(ANGL)=371.757 | | E(DIHE)=3844.956 E(IMPR)=124.684 E(VDW )=3147.596 E(ELEC)=-43786.506 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=40.330 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-35130.991 grad(E)=3.833 E(BOND)=1143.184 E(ANGL)=373.654 | | E(DIHE)=3844.520 E(IMPR)=129.938 E(VDW )=3144.159 E(ELEC)=-43812.994 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=40.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35135.306 grad(E)=2.385 E(BOND)=1138.445 E(ANGL)=372.089 | | E(DIHE)=3844.636 E(IMPR)=122.276 E(VDW )=3145.032 E(ELEC)=-43804.356 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=40.100 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-35151.763 grad(E)=1.515 E(BOND)=1139.065 E(ANGL)=370.982 | | E(DIHE)=3844.471 E(IMPR)=118.510 E(VDW )=3143.577 E(ELEC)=-43814.581 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=40.015 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35155.924 grad(E)=1.946 E(BOND)=1142.641 E(ANGL)=371.436 | | E(DIHE)=3844.379 E(IMPR)=119.787 E(VDW )=3142.725 E(ELEC)=-43822.892 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=39.958 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-35166.279 grad(E)=2.280 E(BOND)=1144.614 E(ANGL)=370.186 | | E(DIHE)=3844.511 E(IMPR)=119.166 E(VDW )=3141.331 E(ELEC)=-43831.975 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=39.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-35166.945 grad(E)=1.790 E(BOND)=1143.653 E(ANGL)=370.078 | | E(DIHE)=3844.470 E(IMPR)=117.592 E(VDW )=3141.548 E(ELEC)=-43830.188 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=39.939 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35178.471 grad(E)=1.487 E(BOND)=1141.974 E(ANGL)=368.216 | | E(DIHE)=3844.471 E(IMPR)=115.787 E(VDW )=3140.356 E(ELEC)=-43835.315 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=39.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-35179.155 grad(E)=1.867 E(BOND)=1142.119 E(ANGL)=368.040 | | E(DIHE)=3844.487 E(IMPR)=116.935 E(VDW )=3140.062 E(ELEC)=-43836.897 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=39.916 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-35194.607 grad(E)=1.597 E(BOND)=1138.106 E(ANGL)=366.474 | | E(DIHE)=3844.427 E(IMPR)=115.387 E(VDW )=3138.821 E(ELEC)=-43844.138 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=39.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35195.777 grad(E)=2.067 E(BOND)=1137.848 E(ANGL)=366.732 | | E(DIHE)=3844.443 E(IMPR)=116.968 E(VDW )=3138.546 E(ELEC)=-43846.739 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=39.845 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-35203.983 grad(E)=3.039 E(BOND)=1134.275 E(ANGL)=368.151 | | E(DIHE)=3844.384 E(IMPR)=121.902 E(VDW )=3138.025 E(ELEC)=-43857.042 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=39.828 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-35206.811 grad(E)=1.895 E(BOND)=1134.449 E(ANGL)=367.081 | | E(DIHE)=3844.383 E(IMPR)=116.487 E(VDW )=3138.049 E(ELEC)=-43853.591 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=39.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35217.333 grad(E)=1.208 E(BOND)=1131.649 E(ANGL)=367.097 | | E(DIHE)=3844.104 E(IMPR)=114.801 E(VDW )=3137.905 E(ELEC)=-43859.050 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=39.888 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-35217.528 grad(E)=1.364 E(BOND)=1131.651 E(ANGL)=367.323 | | E(DIHE)=3844.073 E(IMPR)=115.254 E(VDW )=3137.922 E(ELEC)=-43859.897 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=39.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-35224.825 grad(E)=1.169 E(BOND)=1129.715 E(ANGL)=365.782 | | E(DIHE)=3843.857 E(IMPR)=114.311 E(VDW )=3137.894 E(ELEC)=-43862.643 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=40.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35225.623 grad(E)=1.585 E(BOND)=1129.450 E(ANGL)=365.473 | | E(DIHE)=3843.772 E(IMPR)=115.302 E(VDW )=3137.938 E(ELEC)=-43863.893 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=40.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-35232.600 grad(E)=2.029 E(BOND)=1128.717 E(ANGL)=363.805 | | E(DIHE)=3843.495 E(IMPR)=116.411 E(VDW )=3138.357 E(ELEC)=-43869.942 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=40.327 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35232.736 grad(E)=1.773 E(BOND)=1128.659 E(ANGL)=363.900 | | E(DIHE)=3843.525 E(IMPR)=115.580 E(VDW )=3138.286 E(ELEC)=-43869.212 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=40.301 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35242.383 grad(E)=1.272 E(BOND)=1129.175 E(ANGL)=362.991 | | E(DIHE)=3843.102 E(IMPR)=114.110 E(VDW )=3138.988 E(ELEC)=-43877.313 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=40.454 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35243.785 grad(E)=1.714 E(BOND)=1130.434 E(ANGL)=363.189 | | E(DIHE)=3842.888 E(IMPR)=115.340 E(VDW )=3139.511 E(ELEC)=-43881.765 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=40.548 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-35250.980 grad(E)=2.180 E(BOND)=1134.578 E(ANGL)=364.036 | | E(DIHE)=3842.011 E(IMPR)=117.529 E(VDW )=3141.638 E(ELEC)=-43897.479 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=40.840 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-35251.705 grad(E)=1.627 E(BOND)=1133.242 E(ANGL)=363.582 | | E(DIHE)=3842.204 E(IMPR)=115.356 E(VDW )=3141.081 E(ELEC)=-43893.843 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=40.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35260.916 grad(E)=1.131 E(BOND)=1135.560 E(ANGL)=363.301 | | E(DIHE)=3841.644 E(IMPR)=114.003 E(VDW )=3143.136 E(ELEC)=-43905.417 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=41.022 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-35261.753 grad(E)=1.445 E(BOND)=1137.316 E(ANGL)=363.700 | | E(DIHE)=3841.434 E(IMPR)=114.856 E(VDW )=3144.073 E(ELEC)=-43910.085 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=41.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-35269.743 grad(E)=1.403 E(BOND)=1138.334 E(ANGL)=362.321 | | E(DIHE)=3840.769 E(IMPR)=114.638 E(VDW )=3146.699 E(ELEC)=-43919.947 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=41.466 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35269.744 grad(E)=1.416 E(BOND)=1138.361 E(ANGL)=362.319 | | E(DIHE)=3840.763 E(IMPR)=114.680 E(VDW )=3146.726 E(ELEC)=-43920.042 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=41.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-35275.217 grad(E)=1.989 E(BOND)=1138.416 E(ANGL)=360.822 | | E(DIHE)=3840.467 E(IMPR)=115.691 E(VDW )=3149.527 E(ELEC)=-43928.025 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=41.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-35275.712 grad(E)=1.512 E(BOND)=1138.038 E(ANGL)=360.944 | | E(DIHE)=3840.526 E(IMPR)=114.395 E(VDW )=3148.860 E(ELEC)=-43926.250 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=41.679 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35281.667 grad(E)=1.215 E(BOND)=1138.447 E(ANGL)=360.308 | | E(DIHE)=3840.321 E(IMPR)=113.072 E(VDW )=3151.417 E(ELEC)=-43933.174 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=41.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35281.667 grad(E)=1.212 E(BOND)=1138.443 E(ANGL)=360.308 | | E(DIHE)=3840.321 E(IMPR)=113.067 E(VDW )=3151.411 E(ELEC)=-43933.160 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=41.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35286.747 grad(E)=1.037 E(BOND)=1138.476 E(ANGL)=359.985 | | E(DIHE)=3840.126 E(IMPR)=112.777 E(VDW )=3153.199 E(ELEC)=-43939.206 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=41.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-35287.349 grad(E)=1.421 E(BOND)=1138.935 E(ANGL)=360.118 | | E(DIHE)=3840.043 E(IMPR)=113.671 E(VDW )=3154.107 E(ELEC)=-43942.114 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=41.812 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35292.466 grad(E)=1.396 E(BOND)=1139.346 E(ANGL)=360.353 | | E(DIHE)=3839.774 E(IMPR)=113.810 E(VDW )=3157.052 E(ELEC)=-43950.661 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=41.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35292.517 grad(E)=1.263 E(BOND)=1139.214 E(ANGL)=360.268 | | E(DIHE)=3839.797 E(IMPR)=113.460 E(VDW )=3156.772 E(ELEC)=-43949.888 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=41.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35298.222 grad(E)=0.944 E(BOND)=1137.007 E(ANGL)=359.162 | | E(DIHE)=3839.504 E(IMPR)=112.958 E(VDW )=3158.885 E(ELEC)=-43953.591 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=41.691 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35299.282 grad(E)=1.325 E(BOND)=1136.313 E(ANGL)=358.956 | | E(DIHE)=3839.335 E(IMPR)=113.883 E(VDW )=3160.354 E(ELEC)=-43955.999 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=41.654 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35301.943 grad(E)=1.927 E(BOND)=1133.505 E(ANGL)=358.151 | | E(DIHE)=3839.425 E(IMPR)=115.022 E(VDW )=3164.140 E(ELEC)=-43959.963 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=41.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35303.493 grad(E)=1.091 E(BOND)=1134.128 E(ANGL)=358.161 | | E(DIHE)=3839.380 E(IMPR)=112.849 E(VDW )=3162.659 E(ELEC)=-43958.476 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=41.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35307.508 grad(E)=0.720 E(BOND)=1132.569 E(ANGL)=357.611 | | E(DIHE)=3839.281 E(IMPR)=111.860 E(VDW )=3164.179 E(ELEC)=-43960.685 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=41.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-35308.285 grad(E)=0.954 E(BOND)=1132.103 E(ANGL)=357.615 | | E(DIHE)=3839.232 E(IMPR)=112.066 E(VDW )=3165.252 E(ELEC)=-43962.167 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=41.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-35312.304 grad(E)=1.025 E(BOND)=1133.112 E(ANGL)=358.249 | | E(DIHE)=3838.984 E(IMPR)=111.559 E(VDW )=3167.053 E(ELEC)=-43968.884 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=41.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35312.342 grad(E)=1.132 E(BOND)=1133.317 E(ANGL)=358.382 | | E(DIHE)=3838.960 E(IMPR)=111.727 E(VDW )=3167.257 E(ELEC)=-43969.611 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=41.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35315.487 grad(E)=1.407 E(BOND)=1135.525 E(ANGL)=359.495 | | E(DIHE)=3838.881 E(IMPR)=111.669 E(VDW )=3169.381 E(ELEC)=-43978.152 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=41.548 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35315.655 grad(E)=1.130 E(BOND)=1134.995 E(ANGL)=359.207 | | E(DIHE)=3838.893 E(IMPR)=111.168 E(VDW )=3168.976 E(ELEC)=-43976.587 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=41.553 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35319.868 grad(E)=0.863 E(BOND)=1135.911 E(ANGL)=359.020 | | E(DIHE)=3838.800 E(IMPR)=110.445 E(VDW )=3171.010 E(ELEC)=-43982.783 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=41.512 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35320.205 grad(E)=1.108 E(BOND)=1136.546 E(ANGL)=359.162 | | E(DIHE)=3838.778 E(IMPR)=110.846 E(VDW )=3171.807 E(ELEC)=-43985.094 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35323.333 grad(E)=1.425 E(BOND)=1136.815 E(ANGL)=358.207 | | E(DIHE)=3838.618 E(IMPR)=112.122 E(VDW )=3174.903 E(ELEC)=-43991.609 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=41.441 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35323.607 grad(E)=1.084 E(BOND)=1136.590 E(ANGL)=358.304 | | E(DIHE)=3838.648 E(IMPR)=111.193 E(VDW )=3174.197 E(ELEC)=-43990.174 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=41.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35327.341 grad(E)=0.805 E(BOND)=1136.542 E(ANGL)=357.465 | | E(DIHE)=3838.645 E(IMPR)=110.658 E(VDW )=3176.814 E(ELEC)=-43994.984 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=41.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35327.422 grad(E)=0.924 E(BOND)=1136.682 E(ANGL)=357.413 | | E(DIHE)=3838.650 E(IMPR)=110.854 E(VDW )=3177.277 E(ELEC)=-43995.805 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=41.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35330.439 grad(E)=1.001 E(BOND)=1137.634 E(ANGL)=357.355 | | E(DIHE)=3838.493 E(IMPR)=110.896 E(VDW )=3179.743 E(ELEC)=-44002.081 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=41.392 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-35330.461 grad(E)=1.092 E(BOND)=1137.778 E(ANGL)=357.382 | | E(DIHE)=3838.480 E(IMPR)=111.063 E(VDW )=3179.980 E(ELEC)=-44002.669 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=41.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-35333.793 grad(E)=0.818 E(BOND)=1139.316 E(ANGL)=358.491 | | E(DIHE)=3838.157 E(IMPR)=110.525 E(VDW )=3182.857 E(ELEC)=-44010.717 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=41.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-35333.824 grad(E)=0.897 E(BOND)=1139.552 E(ANGL)=358.660 | | E(DIHE)=3838.124 E(IMPR)=110.654 E(VDW )=3183.173 E(ELEC)=-44011.575 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=41.392 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35336.992 grad(E)=0.676 E(BOND)=1139.100 E(ANGL)=359.060 | | E(DIHE)=3837.853 E(IMPR)=110.482 E(VDW )=3185.581 E(ELEC)=-44016.596 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=41.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-35337.560 grad(E)=0.948 E(BOND)=1139.255 E(ANGL)=359.590 | | E(DIHE)=3837.694 E(IMPR)=111.024 E(VDW )=3187.167 E(ELEC)=-44019.795 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=41.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-35338.352 grad(E)=1.887 E(BOND)=1138.019 E(ANGL)=359.660 | | E(DIHE)=3837.578 E(IMPR)=113.457 E(VDW )=3191.433 E(ELEC)=-44025.916 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=41.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-35339.649 grad(E)=0.969 E(BOND)=1138.341 E(ANGL)=359.475 | | E(DIHE)=3837.623 E(IMPR)=111.164 E(VDW )=3189.521 E(ELEC)=-44023.223 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=41.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35342.493 grad(E)=0.640 E(BOND)=1136.976 E(ANGL)=358.932 | | E(DIHE)=3837.630 E(IMPR)=110.774 E(VDW )=3191.973 E(ELEC)=-44026.205 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=41.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-35342.920 grad(E)=0.838 E(BOND)=1136.513 E(ANGL)=358.842 | | E(DIHE)=3837.642 E(IMPR)=111.149 E(VDW )=3193.397 E(ELEC)=-44027.887 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=41.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-35345.726 grad(E)=0.722 E(BOND)=1136.072 E(ANGL)=358.670 | | E(DIHE)=3837.364 E(IMPR)=111.219 E(VDW )=3196.590 E(ELEC)=-44033.124 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=41.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-35345.789 grad(E)=0.834 E(BOND)=1136.100 E(ANGL)=358.706 | | E(DIHE)=3837.319 E(IMPR)=111.464 E(VDW )=3197.157 E(ELEC)=-44034.031 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=41.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35347.725 grad(E)=1.130 E(BOND)=1136.854 E(ANGL)=359.255 | | E(DIHE)=3837.186 E(IMPR)=111.989 E(VDW )=3201.110 E(ELEC)=-44041.659 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=41.510 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35347.943 grad(E)=0.834 E(BOND)=1136.541 E(ANGL)=359.026 | | E(DIHE)=3837.215 E(IMPR)=111.429 E(VDW )=3200.140 E(ELEC)=-44039.820 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=41.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35350.294 grad(E)=0.722 E(BOND)=1137.153 E(ANGL)=359.017 | | E(DIHE)=3837.254 E(IMPR)=111.098 E(VDW )=3203.334 E(ELEC)=-44045.687 | | E(HARM)=0.000 E(CDIH)=5.981 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35350.314 grad(E)=0.790 E(BOND)=1137.263 E(ANGL)=359.049 | | E(DIHE)=3837.259 E(IMPR)=111.191 E(VDW )=3203.661 E(ELEC)=-44046.277 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=41.562 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35352.677 grad(E)=0.824 E(BOND)=1137.546 E(ANGL)=358.046 | | E(DIHE)=3837.252 E(IMPR)=111.224 E(VDW )=3206.844 E(ELEC)=-44051.193 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=41.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-35352.706 grad(E)=0.920 E(BOND)=1137.640 E(ANGL)=357.963 | | E(DIHE)=3837.253 E(IMPR)=111.380 E(VDW )=3207.243 E(ELEC)=-44051.797 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=41.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-35354.972 grad(E)=0.834 E(BOND)=1138.187 E(ANGL)=356.866 | | E(DIHE)=3837.151 E(IMPR)=111.392 E(VDW )=3211.055 E(ELEC)=-44057.360 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=41.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-35354.978 grad(E)=0.791 E(BOND)=1138.136 E(ANGL)=356.905 | | E(DIHE)=3837.155 E(IMPR)=111.314 E(VDW )=3210.860 E(ELEC)=-44057.081 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=41.708 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35357.281 grad(E)=0.631 E(BOND)=1138.449 E(ANGL)=356.441 | | E(DIHE)=3837.137 E(IMPR)=111.201 E(VDW )=3213.764 E(ELEC)=-44062.077 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=41.762 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35357.648 grad(E)=0.888 E(BOND)=1138.904 E(ANGL)=356.348 | | E(DIHE)=3837.134 E(IMPR)=111.620 E(VDW )=3215.503 E(ELEC)=-44065.013 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=41.796 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35358.692 grad(E)=1.351 E(BOND)=1140.677 E(ANGL)=356.888 | | E(DIHE)=3837.310 E(IMPR)=112.511 E(VDW )=3220.449 E(ELEC)=-44074.428 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=41.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-35359.307 grad(E)=0.770 E(BOND)=1139.863 E(ANGL)=356.583 | | E(DIHE)=3837.240 E(IMPR)=111.438 E(VDW )=3218.558 E(ELEC)=-44070.869 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=41.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35361.152 grad(E)=0.531 E(BOND)=1140.535 E(ANGL)=356.740 | | E(DIHE)=3837.246 E(IMPR)=111.222 E(VDW )=3220.843 E(ELEC)=-44075.600 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=41.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-35361.706 grad(E)=0.732 E(BOND)=1141.525 E(ANGL)=357.095 | | E(DIHE)=3837.263 E(IMPR)=111.530 E(VDW )=3222.989 E(ELEC)=-44079.967 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=41.976 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-35363.488 grad(E)=0.955 E(BOND)=1141.961 E(ANGL)=356.623 | | E(DIHE)=3837.009 E(IMPR)=111.981 E(VDW )=3227.045 E(ELEC)=-44086.097 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=42.064 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-35363.548 grad(E)=0.802 E(BOND)=1141.833 E(ANGL)=356.653 | | E(DIHE)=3837.046 E(IMPR)=111.698 E(VDW )=3226.421 E(ELEC)=-44085.167 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=42.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35365.706 grad(E)=0.616 E(BOND)=1141.224 E(ANGL)=356.098 | | E(DIHE)=3836.901 E(IMPR)=111.153 E(VDW )=3229.889 E(ELEC)=-44089.096 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=42.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35365.772 grad(E)=0.725 E(BOND)=1141.191 E(ANGL)=356.050 | | E(DIHE)=3836.874 E(IMPR)=111.241 E(VDW )=3230.621 E(ELEC)=-44089.910 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=42.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35368.002 grad(E)=0.637 E(BOND)=1140.332 E(ANGL)=355.936 | | E(DIHE)=3836.763 E(IMPR)=110.945 E(VDW )=3234.227 E(ELEC)=-44094.390 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=42.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-35368.122 grad(E)=0.795 E(BOND)=1140.216 E(ANGL)=355.990 | | E(DIHE)=3836.737 E(IMPR)=111.137 E(VDW )=3235.292 E(ELEC)=-44095.689 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=42.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-35369.185 grad(E)=1.326 E(BOND)=1140.217 E(ANGL)=356.775 | | E(DIHE)=3836.685 E(IMPR)=112.034 E(VDW )=3240.072 E(ELEC)=-44103.069 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=42.170 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-35369.640 grad(E)=0.809 E(BOND)=1140.090 E(ANGL)=356.408 | | E(DIHE)=3836.701 E(IMPR)=111.130 E(VDW )=3238.366 E(ELEC)=-44100.464 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=42.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35371.527 grad(E)=0.520 E(BOND)=1140.276 E(ANGL)=356.989 | | E(DIHE)=3836.669 E(IMPR)=110.751 E(VDW )=3241.432 E(ELEC)=-44105.697 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=42.159 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-35371.645 grad(E)=0.636 E(BOND)=1140.457 E(ANGL)=357.255 | | E(DIHE)=3836.664 E(IMPR)=110.890 E(VDW )=3242.427 E(ELEC)=-44107.371 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=42.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35373.356 grad(E)=0.515 E(BOND)=1140.046 E(ANGL)=357.007 | | E(DIHE)=3836.628 E(IMPR)=110.580 E(VDW )=3244.883 E(ELEC)=-44110.555 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=42.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-35373.647 grad(E)=0.735 E(BOND)=1140.020 E(ANGL)=357.000 | | E(DIHE)=3836.610 E(IMPR)=110.742 E(VDW )=3246.413 E(ELEC)=-44112.508 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=42.128 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35374.847 grad(E)=1.040 E(BOND)=1139.620 E(ANGL)=356.599 | | E(DIHE)=3836.512 E(IMPR)=111.239 E(VDW )=3250.432 E(ELEC)=-44117.286 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=42.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-35375.076 grad(E)=0.713 E(BOND)=1139.648 E(ANGL)=356.649 | | E(DIHE)=3836.538 E(IMPR)=110.694 E(VDW )=3249.274 E(ELEC)=-44115.924 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=42.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35376.938 grad(E)=0.518 E(BOND)=1139.521 E(ANGL)=356.125 | | E(DIHE)=3836.490 E(IMPR)=110.598 E(VDW )=3252.026 E(ELEC)=-44119.609 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=42.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-35377.257 grad(E)=0.713 E(BOND)=1139.699 E(ANGL)=355.955 | | E(DIHE)=3836.465 E(IMPR)=110.912 E(VDW )=3253.752 E(ELEC)=-44121.883 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=41.960 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-35378.600 grad(E)=1.072 E(BOND)=1141.585 E(ANGL)=356.178 | | E(DIHE)=3836.506 E(IMPR)=111.349 E(VDW )=3258.167 E(ELEC)=-44130.051 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=41.805 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-35378.831 grad(E)=0.749 E(BOND)=1140.960 E(ANGL)=356.045 | | E(DIHE)=3836.491 E(IMPR)=110.820 E(VDW )=3256.933 E(ELEC)=-44127.793 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=41.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35380.669 grad(E)=0.568 E(BOND)=1142.591 E(ANGL)=356.200 | | E(DIHE)=3836.367 E(IMPR)=110.865 E(VDW )=3260.093 E(ELEC)=-44134.398 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=41.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35380.722 grad(E)=0.665 E(BOND)=1142.997 E(ANGL)=356.284 | | E(DIHE)=3836.344 E(IMPR)=111.042 E(VDW )=3260.734 E(ELEC)=-44135.720 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=41.698 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35382.348 grad(E)=0.681 E(BOND)=1143.397 E(ANGL)=356.016 | | E(DIHE)=3836.409 E(IMPR)=110.995 E(VDW )=3263.923 E(ELEC)=-44140.571 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=41.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-35382.362 grad(E)=0.748 E(BOND)=1143.470 E(ANGL)=356.010 | | E(DIHE)=3836.417 E(IMPR)=111.082 E(VDW )=3264.251 E(ELEC)=-44141.064 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=41.563 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-35383.552 grad(E)=0.876 E(BOND)=1143.223 E(ANGL)=355.676 | | E(DIHE)=3836.699 E(IMPR)=111.095 E(VDW )=3267.822 E(ELEC)=-44145.394 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=41.459 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35383.649 grad(E)=0.669 E(BOND)=1143.215 E(ANGL)=355.707 | | E(DIHE)=3836.637 E(IMPR)=110.853 E(VDW )=3267.046 E(ELEC)=-44144.463 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=41.481 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35385.072 grad(E)=0.461 E(BOND)=1142.782 E(ANGL)=355.374 | | E(DIHE)=3836.774 E(IMPR)=110.546 E(VDW )=3269.269 E(ELEC)=-44147.118 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=41.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-35385.311 grad(E)=0.621 E(BOND)=1142.685 E(ANGL)=355.270 | | E(DIHE)=3836.863 E(IMPR)=110.693 E(VDW )=3270.638 E(ELEC)=-44148.731 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=41.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-35386.917 grad(E)=0.631 E(BOND)=1143.007 E(ANGL)=355.320 | | E(DIHE)=3836.795 E(IMPR)=110.814 E(VDW )=3273.634 E(ELEC)=-44153.811 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=41.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-35386.940 grad(E)=0.712 E(BOND)=1143.099 E(ANGL)=355.356 | | E(DIHE)=3836.786 E(IMPR)=110.941 E(VDW )=3274.050 E(ELEC)=-44154.507 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=41.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-35388.395 grad(E)=0.713 E(BOND)=1143.746 E(ANGL)=355.903 | | E(DIHE)=3836.724 E(IMPR)=110.847 E(VDW )=3277.468 E(ELEC)=-44160.502 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=41.421 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35388.412 grad(E)=0.640 E(BOND)=1143.652 E(ANGL)=355.828 | | E(DIHE)=3836.729 E(IMPR)=110.757 E(VDW )=3277.134 E(ELEC)=-44159.923 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=41.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35389.969 grad(E)=0.519 E(BOND)=1143.275 E(ANGL)=355.880 | | E(DIHE)=3836.720 E(IMPR)=110.402 E(VDW )=3279.576 E(ELEC)=-44163.217 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=41.424 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-35390.130 grad(E)=0.693 E(BOND)=1143.253 E(ANGL)=355.991 | | E(DIHE)=3836.719 E(IMPR)=110.515 E(VDW )=3280.669 E(ELEC)=-44164.666 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=41.426 | | 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 1282649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-35390.800 grad(E)=1.100 E(BOND)=1142.550 E(ANGL)=355.835 | | E(DIHE)=3836.766 E(IMPR)=110.877 E(VDW )=3284.191 E(ELEC)=-44168.333 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=41.432 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-35391.197 grad(E)=0.632 E(BOND)=1142.715 E(ANGL)=355.831 | | E(DIHE)=3836.746 E(IMPR)=110.273 E(VDW )=3282.847 E(ELEC)=-44166.949 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=41.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35392.448 grad(E)=0.432 E(BOND)=1142.154 E(ANGL)=355.441 | | E(DIHE)=3836.719 E(IMPR)=110.026 E(VDW )=3284.613 E(ELEC)=-44168.725 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=41.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-35392.694 grad(E)=0.586 E(BOND)=1141.942 E(ANGL)=355.275 | | E(DIHE)=3836.704 E(IMPR)=110.164 E(VDW )=3285.829 E(ELEC)=-44169.927 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=41.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-35393.823 grad(E)=0.788 E(BOND)=1142.183 E(ANGL)=355.311 | | E(DIHE)=3836.592 E(IMPR)=110.259 E(VDW )=3288.488 E(ELEC)=-44174.086 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=41.481 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-35393.840 grad(E)=0.698 E(BOND)=1142.129 E(ANGL)=355.290 | | E(DIHE)=3836.603 E(IMPR)=110.157 E(VDW )=3288.195 E(ELEC)=-44173.632 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=41.476 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-35395.155 grad(E)=0.487 E(BOND)=1142.880 E(ANGL)=355.692 | | E(DIHE)=3836.525 E(IMPR)=109.827 E(VDW )=3290.557 E(ELEC)=-44178.172 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=41.535 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35395.183 grad(E)=0.557 E(BOND)=1143.052 E(ANGL)=355.791 | | E(DIHE)=3836.512 E(IMPR)=109.884 E(VDW )=3290.966 E(ELEC)=-44178.946 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=41.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35396.438 grad(E)=0.409 E(BOND)=1143.464 E(ANGL)=355.724 | | E(DIHE)=3836.460 E(IMPR)=109.846 E(VDW )=3292.665 E(ELEC)=-44182.160 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=41.589 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-35396.788 grad(E)=0.592 E(BOND)=1144.064 E(ANGL)=355.809 | | E(DIHE)=3836.422 E(IMPR)=110.139 E(VDW )=3294.173 E(ELEC)=-44184.967 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=41.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-35397.807 grad(E)=0.873 E(BOND)=1144.556 E(ANGL)=354.865 | | E(DIHE)=3836.611 E(IMPR)=110.385 E(VDW )=3297.406 E(ELEC)=-44189.235 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=41.701 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-35397.964 grad(E)=0.620 E(BOND)=1144.341 E(ANGL)=355.063 | | E(DIHE)=3836.558 E(IMPR)=110.045 E(VDW )=3296.534 E(ELEC)=-44188.098 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=41.681 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-35399.134 grad(E)=0.586 E(BOND)=1144.413 E(ANGL)=354.358 | | E(DIHE)=3836.499 E(IMPR)=110.111 E(VDW )=3298.758 E(ELEC)=-44190.956 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=41.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-35399.134 grad(E)=0.584 E(BOND)=1144.411 E(ANGL)=354.361 | | E(DIHE)=3836.499 E(IMPR)=110.108 E(VDW )=3298.747 E(ELEC)=-44190.943 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=41.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35400.236 grad(E)=0.593 E(BOND)=1144.642 E(ANGL)=354.406 | | E(DIHE)=3836.315 E(IMPR)=110.038 E(VDW )=3300.562 E(ELEC)=-44194.010 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=41.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-35400.240 grad(E)=0.630 E(BOND)=1144.671 E(ANGL)=354.418 | | E(DIHE)=3836.304 E(IMPR)=110.074 E(VDW )=3300.680 E(ELEC)=-44194.206 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=41.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35401.208 grad(E)=0.616 E(BOND)=1145.240 E(ANGL)=354.955 | | E(DIHE)=3836.207 E(IMPR)=109.881 E(VDW )=3302.570 E(ELEC)=-44197.975 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=41.812 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-35401.223 grad(E)=0.544 E(BOND)=1145.155 E(ANGL)=354.882 | | E(DIHE)=3836.218 E(IMPR)=109.821 E(VDW )=3302.360 E(ELEC)=-44197.561 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=41.808 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35402.283 grad(E)=0.386 E(BOND)=1145.419 E(ANGL)=355.036 | | E(DIHE)=3836.242 E(IMPR)=109.681 E(VDW )=3303.591 E(ELEC)=-44200.145 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=41.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-35402.546 grad(E)=0.543 E(BOND)=1145.819 E(ANGL)=355.268 | | E(DIHE)=3836.267 E(IMPR)=109.832 E(VDW )=3304.596 E(ELEC)=-44202.219 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=41.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-35403.181 grad(E)=0.959 E(BOND)=1145.648 E(ANGL)=354.784 | | E(DIHE)=3836.156 E(IMPR)=110.663 E(VDW )=3306.837 E(ELEC)=-44205.168 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=41.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-35403.414 grad(E)=0.604 E(BOND)=1145.633 E(ANGL)=354.902 | | E(DIHE)=3836.192 E(IMPR)=110.065 E(VDW )=3306.065 E(ELEC)=-44204.164 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=41.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35404.532 grad(E)=0.397 E(BOND)=1145.056 E(ANGL)=354.462 | | E(DIHE)=3836.069 E(IMPR)=109.817 E(VDW )=3307.553 E(ELEC)=-44205.392 | | E(HARM)=0.000 E(CDIH)=6.136 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-35404.633 grad(E)=0.501 E(BOND)=1144.922 E(ANGL)=354.351 | | E(DIHE)=3836.022 E(IMPR)=109.883 E(VDW )=3308.164 E(ELEC)=-44205.887 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=41.763 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35405.683 grad(E)=0.446 E(BOND)=1144.381 E(ANGL)=354.339 | | E(DIHE)=3836.012 E(IMPR)=109.672 E(VDW )=3309.667 E(ELEC)=-44207.615 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=41.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-35405.754 grad(E)=0.570 E(BOND)=1144.270 E(ANGL)=354.382 | | E(DIHE)=3836.011 E(IMPR)=109.751 E(VDW )=3310.174 E(ELEC)=-44208.189 | | E(HARM)=0.000 E(CDIH)=6.117 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35406.615 grad(E)=0.660 E(BOND)=1144.322 E(ANGL)=354.957 | | E(DIHE)=3836.032 E(IMPR)=109.720 E(VDW )=3312.191 E(ELEC)=-44211.654 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-35406.664 grad(E)=0.525 E(BOND)=1144.269 E(ANGL)=354.821 | | E(DIHE)=3836.027 E(IMPR)=109.594 E(VDW )=3311.809 E(ELEC)=-44211.006 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=41.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-35407.579 grad(E)=0.455 E(BOND)=1144.502 E(ANGL)=355.075 | | E(DIHE)=3836.054 E(IMPR)=109.446 E(VDW )=3313.159 E(ELEC)=-44213.677 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=41.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-35407.613 grad(E)=0.547 E(BOND)=1144.596 E(ANGL)=355.159 | | E(DIHE)=3836.062 E(IMPR)=109.518 E(VDW )=3313.475 E(ELEC)=-44214.294 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=41.743 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35408.358 grad(E)=0.681 E(BOND)=1144.786 E(ANGL)=354.898 | | E(DIHE)=3836.118 E(IMPR)=109.647 E(VDW )=3315.070 E(ELEC)=-44216.847 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=41.769 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-35408.394 grad(E)=0.552 E(BOND)=1144.722 E(ANGL)=354.925 | | E(DIHE)=3836.107 E(IMPR)=109.512 E(VDW )=3314.785 E(ELEC)=-44216.396 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=41.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35409.346 grad(E)=0.388 E(BOND)=1144.569 E(ANGL)=354.364 | | E(DIHE)=3836.159 E(IMPR)=109.452 E(VDW )=3316.091 E(ELEC)=-44217.993 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=41.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-35409.393 grad(E)=0.472 E(BOND)=1144.577 E(ANGL)=354.241 | | E(DIHE)=3836.175 E(IMPR)=109.558 E(VDW )=3316.459 E(ELEC)=-44218.436 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35410.377 grad(E)=0.373 E(BOND)=1144.415 E(ANGL)=353.925 | | E(DIHE)=3836.185 E(IMPR)=109.610 E(VDW )=3317.626 E(ELEC)=-44220.173 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=41.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-35410.510 grad(E)=0.511 E(BOND)=1144.457 E(ANGL)=353.838 | | E(DIHE)=3836.195 E(IMPR)=109.792 E(VDW )=3318.248 E(ELEC)=-44221.083 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-35410.901 grad(E)=0.905 E(BOND)=1145.374 E(ANGL)=353.960 | | E(DIHE)=3836.251 E(IMPR)=110.333 E(VDW )=3320.042 E(ELEC)=-44224.950 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=41.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-35411.187 grad(E)=0.510 E(BOND)=1144.945 E(ANGL)=353.870 | | E(DIHE)=3836.226 E(IMPR)=109.802 E(VDW )=3319.329 E(ELEC)=-44223.429 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=41.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35412.100 grad(E)=0.353 E(BOND)=1145.698 E(ANGL)=353.946 | | E(DIHE)=3836.282 E(IMPR)=109.631 E(VDW )=3320.331 E(ELEC)=-44226.115 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=41.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-35412.232 grad(E)=0.471 E(BOND)=1146.238 E(ANGL)=354.066 | | E(DIHE)=3836.316 E(IMPR)=109.685 E(VDW )=3320.891 E(ELEC)=-44227.594 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=41.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-35412.918 grad(E)=0.672 E(BOND)=1146.410 E(ANGL)=353.917 | | E(DIHE)=3836.353 E(IMPR)=109.806 E(VDW )=3322.067 E(ELEC)=-44229.690 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=41.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-35412.956 grad(E)=0.539 E(BOND)=1146.348 E(ANGL)=353.926 | | E(DIHE)=3836.345 E(IMPR)=109.672 E(VDW )=3321.845 E(ELEC)=-44229.300 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=41.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-35413.807 grad(E)=0.379 E(BOND)=1145.984 E(ANGL)=353.616 | | E(DIHE)=3836.324 E(IMPR)=109.522 E(VDW )=3322.741 E(ELEC)=-44230.214 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-35413.834 grad(E)=0.445 E(BOND)=1145.949 E(ANGL)=353.577 | | E(DIHE)=3836.321 E(IMPR)=109.567 E(VDW )=3322.936 E(ELEC)=-44230.408 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=41.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35414.526 grad(E)=0.469 E(BOND)=1145.591 E(ANGL)=353.358 | | E(DIHE)=3836.318 E(IMPR)=109.608 E(VDW )=3323.621 E(ELEC)=-44231.213 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=41.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-35414.544 grad(E)=0.550 E(BOND)=1145.546 E(ANGL)=353.331 | | E(DIHE)=3836.318 E(IMPR)=109.687 E(VDW )=3323.752 E(ELEC)=-44231.363 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=41.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35415.287 grad(E)=0.415 E(BOND)=1145.493 E(ANGL)=353.375 | | E(DIHE)=3836.343 E(IMPR)=109.637 E(VDW )=3324.494 E(ELEC)=-44232.766 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=41.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-35415.288 grad(E)=0.435 E(BOND)=1145.498 E(ANGL)=353.382 | | E(DIHE)=3836.344 E(IMPR)=109.655 E(VDW )=3324.531 E(ELEC)=-44232.834 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=41.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35415.988 grad(E)=0.312 E(BOND)=1145.572 E(ANGL)=353.441 | | E(DIHE)=3836.365 E(IMPR)=109.610 E(VDW )=3324.979 E(ELEC)=-44234.055 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-35416.227 grad(E)=0.448 E(BOND)=1145.784 E(ANGL)=353.591 | | E(DIHE)=3836.390 E(IMPR)=109.786 E(VDW )=3325.446 E(ELEC)=-44235.295 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=41.903 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-35416.955 grad(E)=0.591 E(BOND)=1145.699 E(ANGL)=353.521 | | E(DIHE)=3836.524 E(IMPR)=109.696 E(VDW )=3326.181 E(ELEC)=-44236.586 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=41.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-35416.994 grad(E)=0.475 E(BOND)=1145.674 E(ANGL)=353.508 | | E(DIHE)=3836.499 E(IMPR)=109.613 E(VDW )=3326.043 E(ELEC)=-44236.350 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=41.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35417.625 grad(E)=0.527 E(BOND)=1145.343 E(ANGL)=353.266 | | E(DIHE)=3836.502 E(IMPR)=109.542 E(VDW )=3326.516 E(ELEC)=-44236.779 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=41.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35417.646 grad(E)=0.442 E(BOND)=1145.368 E(ANGL)=353.287 | | E(DIHE)=3836.501 E(IMPR)=109.482 E(VDW )=3326.444 E(ELEC)=-44236.716 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=41.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35418.288 grad(E)=0.423 E(BOND)=1145.166 E(ANGL)=352.962 | | E(DIHE)=3836.442 E(IMPR)=109.520 E(VDW )=3326.736 E(ELEC)=-44237.112 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=41.840 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35418.301 grad(E)=0.487 E(BOND)=1145.154 E(ANGL)=352.922 | | E(DIHE)=3836.433 E(IMPR)=109.580 E(VDW )=3326.784 E(ELEC)=-44237.176 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=41.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35418.896 grad(E)=0.483 E(BOND)=1145.416 E(ANGL)=352.830 | | E(DIHE)=3836.475 E(IMPR)=109.585 E(VDW )=3327.126 E(ELEC)=-44238.339 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=41.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-35418.901 grad(E)=0.441 E(BOND)=1145.384 E(ANGL)=352.831 | | E(DIHE)=3836.471 E(IMPR)=109.548 E(VDW )=3327.096 E(ELEC)=-44238.242 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=41.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-35419.574 grad(E)=0.308 E(BOND)=1145.880 E(ANGL)=352.961 | | E(DIHE)=3836.567 E(IMPR)=109.369 E(VDW )=3327.343 E(ELEC)=-44239.678 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=41.793 | | 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 =-35419.679 grad(E)=0.414 E(BOND)=1146.250 E(ANGL)=353.093 | | E(DIHE)=3836.625 E(IMPR)=109.398 E(VDW )=3327.491 E(ELEC)=-44240.510 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=41.779 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-35420.184 grad(E)=0.603 E(BOND)=1146.800 E(ANGL)=353.130 | | E(DIHE)=3836.537 E(IMPR)=109.619 E(VDW )=3327.802 E(ELEC)=-44241.947 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=41.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-35420.222 grad(E)=0.469 E(BOND)=1146.659 E(ANGL)=353.105 | | E(DIHE)=3836.555 E(IMPR)=109.478 E(VDW )=3327.735 E(ELEC)=-44241.649 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=41.746 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35420.854 grad(E)=0.335 E(BOND)=1146.774 E(ANGL)=353.087 | | E(DIHE)=3836.452 E(IMPR)=109.316 E(VDW )=3327.890 E(ELEC)=-44242.185 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=41.713 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-35420.872 grad(E)=0.390 E(BOND)=1146.824 E(ANGL)=353.101 | | E(DIHE)=3836.433 E(IMPR)=109.343 E(VDW )=3327.923 E(ELEC)=-44242.290 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=41.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35421.502 grad(E)=0.287 E(BOND)=1146.522 E(ANGL)=352.999 | | E(DIHE)=3836.379 E(IMPR)=109.162 E(VDW )=3327.929 E(ELEC)=-44242.247 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=41.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-35421.623 grad(E)=0.401 E(BOND)=1146.408 E(ANGL)=352.986 | | E(DIHE)=3836.345 E(IMPR)=109.185 E(VDW )=3327.939 E(ELEC)=-44242.214 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-35422.206 grad(E)=0.562 E(BOND)=1146.224 E(ANGL)=353.277 | | E(DIHE)=3836.387 E(IMPR)=109.073 E(VDW )=3327.938 E(ELEC)=-44242.785 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=41.594 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-35422.237 grad(E)=0.453 E(BOND)=1146.225 E(ANGL)=353.205 | | E(DIHE)=3836.378 E(IMPR)=109.013 E(VDW )=3327.936 E(ELEC)=-44242.682 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=41.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35422.717 grad(E)=0.521 E(BOND)=1146.228 E(ANGL)=353.577 | | E(DIHE)=3836.505 E(IMPR)=108.984 E(VDW )=3327.962 E(ELEC)=-44243.609 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=41.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35422.740 grad(E)=0.420 E(BOND)=1146.208 E(ANGL)=353.498 | | E(DIHE)=3836.481 E(IMPR)=108.915 E(VDW )=3327.956 E(ELEC)=-44243.444 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=41.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35423.309 grad(E)=0.321 E(BOND)=1146.119 E(ANGL)=353.655 | | E(DIHE)=3836.568 E(IMPR)=108.903 E(VDW )=3327.903 E(ELEC)=-44244.055 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=41.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-35423.371 grad(E)=0.426 E(BOND)=1146.130 E(ANGL)=353.760 | | E(DIHE)=3836.609 E(IMPR)=109.002 E(VDW )=3327.882 E(ELEC)=-44244.333 | | E(HARM)=0.000 E(CDIH)=6.051 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.781 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.321 E(NOE)= 5.140 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.781 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.321 E(NOE)= 5.140 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.070 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.170 E(NOE)= 1.447 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.302 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.152 E(NOE)= 1.160 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.464 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.851 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 339 ========== set-i-atoms 29 PRO HA set-j-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 R= 3.761 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.213 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.980 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.160 E(NOE)= 1.287 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.930 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.140 E(NOE)= 0.979 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.520 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.176 E(NOE)= 1.557 ========== spectrum 1 restraint 758 ========== set-i-atoms 67 GLU HA set-j-atoms 69 GLY HN R= 4.825 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 784 ========== set-i-atoms 118 TRP HZ3 set-j-atoms 119 ILE HN R= 5.284 NOE= 0.00 (- 0.00/+ 5.17) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.067 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.147 E(NOE)= 1.088 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.781 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.321 E(NOE)= 5.140 ========== spectrum 1 restraint 1224 ========== set-i-atoms 17 LEU HD11 17 LEU HD12 17 LEU HD13 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 81 SER HN R= 4.044 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 1245 ========== set-i-atoms 19 ASN HB1 19 ASN HB2 set-j-atoms 78 GLY HN R= 4.845 NOE= 0.00 (- 0.00/+ 4.74) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.943 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 1362 ========== set-i-atoms 35 MET HG1 35 MET HG2 set-j-atoms 87 LEU HD11 87 LEU HD12 87 LEU HD13 87 LEU HD21 87 LEU HD22 87 LEU HD23 R= 4.184 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 1373 ========== set-i-atoms 36 LEU HB1 36 LEU HB2 set-j-atoms 38 ARG HN R= 4.083 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.128 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 1522 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HA R= 5.277 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 1545 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 125 ASP HB1 125 ASP HB2 R= 4.444 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.104 E(NOE)= 0.540 ========== 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= 4.142 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.835 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.105 E(NOE)= 0.552 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 25 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 25 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 25.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.204345E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.725 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.724948 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.891 250.000 ( 52 C | 53 N ) 1.268 1.329 -0.061 0.935 250.000 ( 111 CA | 111 C ) 1.474 1.525 -0.051 0.641 250.000 ( 111 C | 112 N ) 1.267 1.329 -0.062 0.952 250.000 ( 127 C | 128 N ) 1.276 1.329 -0.053 0.695 250.000 ( 132 CB | 132 CG ) 1.448 1.502 -0.054 0.737 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193861E-01 (real) X-PLOR> evaluate ($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. ( 9 N | 9 CA | 9 C ) 104.953 111.140 -6.187 2.915 250.000 ( 36 N | 36 CA | 36 HA ) 101.154 108.051 -6.896 0.724 50.000 ( 36 HA | 36 CA | 36 C ) 102.132 108.991 -6.859 0.717 50.000 ( 36 CA | 36 CB | 36 HB2 ) 104.027 109.283 -5.256 0.421 50.000 ( 36 HB2 | 36 CB | 36 CG ) 103.157 109.283 -6.127 0.572 50.000 ( 42 HN | 42 N | 42 CA ) 124.298 119.237 5.062 0.390 50.000 ( 41 C | 42 N | 42 HN ) 113.780 119.249 -5.469 0.456 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.976 120.002 -5.026 0.385 50.000 ( 52 CZ | 52 NH2 | 52 HH21) 125.761 119.999 5.762 0.506 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 113.761 120.002 -6.241 0.593 50.000 ( 54 CG | 54 CD | 54 HD1 ) 102.962 108.724 -5.762 0.506 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.338 120.002 -5.664 0.489 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.462 120.002 -5.539 0.467 50.000 ( 72 N | 72 CA | 72 C ) 105.226 111.140 -5.914 2.663 250.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 120.096 125.190 -5.093 0.395 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 114.528 120.002 -5.473 0.456 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.036 120.002 -5.965 0.542 50.000 ( 130 N | 130 CA | 130 C ) 106.011 111.140 -5.129 2.003 250.000 ( 132 HN | 132 N | 132 CA ) 111.905 119.237 -7.331 0.819 50.000 ( 132 N | 132 CA | 132 CB ) 104.716 110.476 -5.761 2.527 250.000 ( 132 CG | 132 CD2 | 132 HD2 ) 114.039 119.454 -5.415 0.447 50.000 ( 132 HD2 | 132 CD2 | 132 CE2 ) 125.102 119.943 5.158 0.405 50.000 ( 137 CZ | 137 NH1 | 137 HH11) 125.580 119.999 5.581 0.474 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 113.129 120.002 -6.873 0.719 50.000 ( 137 CZ | 137 NH2 | 137 HH21) 125.381 119.999 5.382 0.441 50.000 ( 137 HH21| 137 NH2 | 137 HH22) 113.730 120.002 -6.271 0.599 50.000 ( 165 N | 165 CA | 165 HA ) 101.339 108.051 -6.711 0.686 50.000 ( 165 HA | 165 CA | 165 C ) 102.234 108.991 -6.758 0.696 50.000 ( 165 CB | 165 CA | 165 C ) 114.681 109.075 5.606 2.393 250.000 ( 169 N | 169 CA | 169 C ) 104.556 111.140 -6.583 3.300 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.013 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01321 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 16 CA | 16 C | 17 N | 17 CA ) 173.589 180.000 6.411 1.252 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.888 180.000 -6.112 1.138 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -172.707 180.000 -7.293 1.620 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.856 180.000 7.144 1.555 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.435 180.000 -7.565 1.743 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.821 180.000 6.179 1.163 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.609 180.000 -6.391 1.244 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -159.787 180.000 -20.213 12.446 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.263 180.000 5.737 1.002 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.464 180.000 8.536 2.220 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.349 180.000 5.651 0.973 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.923 180.000 5.077 0.785 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.934 180.000 -5.066 0.782 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 173.867 180.000 6.133 1.146 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -173.385 180.000 -6.615 1.333 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -173.341 180.000 -6.659 1.351 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -170.438 180.000 -9.562 2.785 100.000 0 ( 125 CA | 125 C | 126 N | 126 CA ) 170.852 180.000 9.148 2.549 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) -172.596 180.000 -7.404 1.670 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) -173.385 180.000 -6.615 1.333 100.000 0 ( 140 CA | 140 C | 141 N | 141 CA ) -174.981 180.000 -5.019 0.767 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) -174.534 180.000 -5.466 0.910 100.000 0 ( 168 CA | 168 C | 169 N | 169 CA ) 173.415 180.000 6.585 1.321 100.000 0 ( 169 CA | 169 C | 170 N | 170 CA ) -173.715 180.000 -6.285 1.203 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 172.468 180.000 7.532 1.728 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.357 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35688 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 9271 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9271 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 265631 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6115.491 grad(E)=2.501 E(BOND)=88.724 E(ANGL)=269.578 | | E(DIHE)=767.322 E(IMPR)=109.002 E(VDW )=-717.475 E(ELEC)=-6680.221 | | E(HARM)=0.000 E(CDIH)=6.051 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 | ------------------------------------------------------------------------------- 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 9271 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_14.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= 9271 current= 0 HEAP: maximum use= 3579813 current use= 822672 X-PLOR: total CPU time= 5493.0599 s X-PLOR: entry time at 11:38:34 4-Feb-06 X-PLOR: exit time at 13:10:09 4-Feb-06