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: 11-Sep-04 01:14:31 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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/volkman/at3g51030/9valid/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_15.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2274.27 COOR>REMARK E-NOE_restraints: 43.803 COOR>REMARK E-CDIH_restraints: 3.13216 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.453779E-02 COOR>REMARK RMS-CDIH_restraints: 0.527162 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 23 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: 9-Sep-04 22:26:00 created by user: COOR>ATOM 1 HA MET 1 1.377 -0.111 -2.063 1.00 0.00 COOR>ATOM 2 CB MET 1 2.818 1.328 -1.394 1.00 0.00 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:08 $ X-PLOR>!$RCSfile: waterrefine15.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.649000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.468000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.099000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.896000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.125000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.757000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2008(MAXA= 36000) NBOND= 2017(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 144(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2656(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2056(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 160(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2704(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2272(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 232(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2470(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2485(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2485(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2611(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3259(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 561(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2761(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2767(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3628(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3790(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 2785(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 744(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3892(MAXA= 36000) NBOND= 3273(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 772(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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= 3395(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3556(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3556(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 4427(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3997(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4645(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4522(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4522(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4522(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4523(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4523(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4123(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4771(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4545(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 4379(MAXT= 36000) NGRP= 899(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4595(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4408(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4424(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5056(MAXA= 36000) NBOND= 4049(MAXB= 36000) NTHETA= 4640(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 4427(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5065(MAXA= 36000) NBOND= 4055(MAXB= 36000) NTHETA= 4643(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4555(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4473(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4807(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4557(MAXT= 36000) NGRP= 1077(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5455(MAXA= 36000) NBOND= 4315(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1293(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4657(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4515(MAXB= 36000) NTHETA= 4873(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4657(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4515(MAXB= 36000) NTHETA= 4873(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5218(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4694(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5866(MAXA= 36000) NBOND= 4589(MAXB= 36000) NTHETA= 4910(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 4745(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6019(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 4961(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5485(MAXA= 36000) NBOND= 4335(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6133(MAXA= 36000) NBOND= 4767(MAXB= 36000) NTHETA= 4999(MAXT= 36000) NGRP= 1519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5602(MAXA= 36000) NBOND= 4413(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 5038(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5602(MAXA= 36000) NBOND= 4413(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 5038(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5602(MAXA= 36000) NBOND= 4413(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 5038(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 5060(MAXT= 36000) NGRP= 1580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5782 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/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 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 5782 SELRPN: 1 atoms have been selected out of 5782 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 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5782 SELRPN: 3 atoms have been selected out of 5782 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 6 atoms have been selected out of 5782 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 2 atoms have been selected out of 5782 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5782 SELRPN: 1 atoms have been selected out of 5782 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/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5782 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5782 force-constant= 1 -22 26 2 DIHEDRAL> scale = 200 DIHEDRAL>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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3822 atoms have been selected out of 5782 SELRPN: 3822 atoms have been selected out of 5782 SELRPN: 3822 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5782 SELRPN: 1960 atoms have been selected out of 5782 SELRPN: 1960 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5782 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11466 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 553998 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10980.618 grad(E)=15.755 E(BOND)=262.374 E(ANGL)=81.581 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1071.507 E(ELEC)=-13395.890 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11070.128 grad(E)=14.769 E(BOND)=266.603 E(ANGL)=87.736 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1063.708 E(ELEC)=-13487.984 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11219.967 grad(E)=14.286 E(BOND)=361.325 E(ANGL)=221.520 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1035.508 E(ELEC)=-13838.129 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11398.317 grad(E)=13.440 E(BOND)=494.756 E(ANGL)=139.745 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1013.641 E(ELEC)=-14046.268 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11474.791 grad(E)=13.694 E(BOND)=741.628 E(ANGL)=90.755 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=989.976 E(ELEC)=-14296.959 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11724.250 grad(E)=13.400 E(BOND)=786.893 E(ANGL)=93.615 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=996.194 E(ELEC)=-14600.760 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11883.895 grad(E)=14.754 E(BOND)=1117.284 E(ANGL)=116.718 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1022.155 E(ELEC)=-15139.861 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12286.628 grad(E)=16.726 E(BOND)=952.107 E(ANGL)=181.634 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1077.447 E(ELEC)=-15497.625 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12286.729 grad(E)=16.621 E(BOND)=952.338 E(ANGL)=177.215 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1076.089 E(ELEC)=-15492.180 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12713.199 grad(E)=15.168 E(BOND)=929.650 E(ANGL)=169.249 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1132.499 E(ELEC)=-15944.406 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12714.946 grad(E)=14.910 E(BOND)=922.411 E(ANGL)=153.853 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1127.383 E(ELEC)=-15918.402 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12881.323 grad(E)=13.911 E(BOND)=660.908 E(ANGL)=129.898 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1116.910 E(ELEC)=-15788.849 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12887.385 grad(E)=13.467 E(BOND)=690.494 E(ANGL)=113.536 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1118.220 E(ELEC)=-15809.444 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12964.355 grad(E)=13.077 E(BOND)=594.056 E(ANGL)=94.109 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1115.547 E(ELEC)=-15767.877 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12981.651 grad(E)=13.347 E(BOND)=542.598 E(ANGL)=98.692 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1113.989 E(ELEC)=-15736.739 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13046.425 grad(E)=13.548 E(BOND)=474.607 E(ANGL)=181.436 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1101.888 E(ELEC)=-15804.166 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13048.403 grad(E)=13.326 E(BOND)=482.564 E(ANGL)=160.031 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1103.467 E(ELEC)=-15794.274 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13151.191 grad(E)=13.203 E(BOND)=432.380 E(ANGL)=154.930 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1098.022 E(ELEC)=-15836.332 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13245.014 grad(E)=13.993 E(BOND)=431.656 E(ANGL)=156.399 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1095.846 E(ELEC)=-15928.725 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554416 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13471.345 grad(E)=14.255 E(BOND)=580.521 E(ANGL)=129.111 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1067.976 E(ELEC)=-16248.763 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13475.989 grad(E)=14.594 E(BOND)=620.882 E(ANGL)=139.377 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1066.058 E(ELEC)=-16302.116 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13563.959 grad(E)=14.448 E(BOND)=956.949 E(ANGL)=149.010 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1026.931 E(ELEC)=-16696.659 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13618.919 grad(E)=13.175 E(BOND)=788.901 E(ANGL)=99.395 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1039.083 E(ELEC)=-16546.108 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13667.123 grad(E)=12.983 E(BOND)=725.001 E(ANGL)=97.459 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1034.252 E(ELEC)=-16523.644 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13693.206 grad(E)=13.214 E(BOND)=667.603 E(ANGL)=102.981 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1027.746 E(ELEC)=-16491.346 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13740.948 grad(E)=13.958 E(BOND)=605.024 E(ANGL)=155.215 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1035.414 E(ELEC)=-16536.411 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13748.941 grad(E)=13.390 E(BOND)=617.359 E(ANGL)=125.288 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1032.794 E(ELEC)=-16524.191 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13826.411 grad(E)=13.436 E(BOND)=581.697 E(ANGL)=140.593 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1051.208 E(ELEC)=-16599.717 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13839.253 grad(E)=13.844 E(BOND)=579.937 E(ANGL)=163.372 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1066.874 E(ELEC)=-16649.246 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13914.188 grad(E)=13.277 E(BOND)=543.081 E(ANGL)=113.684 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1083.373 E(ELEC)=-16654.135 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13915.682 grad(E)=13.126 E(BOND)=545.790 E(ANGL)=111.128 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1081.117 E(ELEC)=-16653.527 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13961.817 grad(E)=13.001 E(BOND)=549.603 E(ANGL)=104.748 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1083.233 E(ELEC)=-16699.210 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14032.862 grad(E)=13.525 E(BOND)=616.165 E(ANGL)=117.042 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1094.427 E(ELEC)=-16860.306 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554913 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14036.262 grad(E)=15.494 E(BOND)=830.924 E(ANGL)=235.985 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1118.303 E(ELEC)=-17221.283 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14095.542 grad(E)=13.563 E(BOND)=711.120 E(ANGL)=139.142 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1105.167 E(ELEC)=-17050.781 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-14185.173 grad(E)=13.282 E(BOND)=675.528 E(ANGL)=125.815 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1121.302 E(ELEC)=-17107.627 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-14211.049 grad(E)=13.901 E(BOND)=662.897 E(ANGL)=145.293 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1137.542 E(ELEC)=-17156.590 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-14310.401 grad(E)=13.940 E(BOND)=698.452 E(ANGL)=162.804 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1202.939 E(ELEC)=-17374.405 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-14317.036 grad(E)=13.580 E(BOND)=681.218 E(ANGL)=146.126 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1188.681 E(ELEC)=-17332.871 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14377.420 grad(E)=13.198 E(BOND)=612.299 E(ANGL)=112.032 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1203.805 E(ELEC)=-17305.365 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | 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 | ------------------------------------------------------------------------------- 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 5782 X-PLOR> vector do (refx=x) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17346 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 555084 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 =-14377.420 grad(E)=13.198 E(BOND)=612.299 E(ANGL)=112.032 | | E(DIHE)=922.541 E(IMPR)=30.333 E(VDW )=1203.805 E(ELEC)=-17305.365 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=43.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14390.483 grad(E)=12.929 E(BOND)=602.540 E(ANGL)=111.273 | | E(DIHE)=922.490 E(IMPR)=30.236 E(VDW )=1202.182 E(ELEC)=-17306.036 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=43.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14495.904 grad(E)=10.557 E(BOND)=525.233 E(ANGL)=105.775 | | E(DIHE)=922.023 E(IMPR)=29.365 E(VDW )=1187.778 E(ELEC)=-17312.080 | | E(HARM)=0.046 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=43.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14699.842 grad(E)=5.508 E(BOND)=409.798 E(ANGL)=109.372 | | E(DIHE)=920.006 E(IMPR)=25.707 E(VDW )=1129.563 E(ELEC)=-17338.195 | | E(HARM)=1.089 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=40.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14791.623 grad(E)=4.036 E(BOND)=377.979 E(ANGL)=109.638 | | E(DIHE)=918.194 E(IMPR)=20.798 E(VDW )=1088.866 E(ELEC)=-17348.171 | | E(HARM)=1.524 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=36.526 | | 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= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-14854.755 grad(E)=5.723 E(BOND)=397.803 E(ANGL)=120.933 | | E(DIHE)=914.997 E(IMPR)=15.097 E(VDW )=1023.757 E(ELEC)=-17365.527 | | E(HARM)=3.173 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=30.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-15024.458 grad(E)=5.189 E(BOND)=361.674 E(ANGL)=134.929 | | E(DIHE)=907.820 E(IMPR)=19.279 E(VDW )=911.902 E(ELEC)=-17396.959 | | E(HARM)=9.074 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=20.764 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15026.112 grad(E)=5.772 E(BOND)=368.769 E(ANGL)=139.670 | | E(DIHE)=907.047 E(IMPR)=19.964 E(VDW )=901.293 E(ELEC)=-17400.343 | | E(HARM)=10.012 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=19.848 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15157.934 grad(E)=5.935 E(BOND)=371.442 E(ANGL)=198.620 | | E(DIHE)=896.180 E(IMPR)=30.066 E(VDW )=788.736 E(ELEC)=-17491.973 | | E(HARM)=25.125 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15164.840 grad(E)=4.832 E(BOND)=350.646 E(ANGL)=182.630 | | E(DIHE)=898.073 E(IMPR)=27.582 E(VDW )=806.516 E(ELEC)=-17475.439 | | E(HARM)=21.711 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=13.406 | | 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 555061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15257.559 grad(E)=4.658 E(BOND)=342.384 E(ANGL)=199.503 | | E(DIHE)=892.046 E(IMPR)=34.697 E(VDW )=767.393 E(ELEC)=-17544.646 | | E(HARM)=31.510 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=11.737 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15258.315 grad(E)=4.989 E(BOND)=347.623 E(ANGL)=202.431 | | E(DIHE)=891.482 E(IMPR)=35.504 E(VDW )=763.874 E(ELEC)=-17551.462 | | E(HARM)=32.641 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-15332.902 grad(E)=4.853 E(BOND)=366.397 E(ANGL)=217.417 | | E(DIHE)=886.774 E(IMPR)=42.480 E(VDW )=729.874 E(ELEC)=-17638.608 | | E(HARM)=44.946 E(CDIH)=6.993 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-15336.084 grad(E)=3.955 E(BOND)=349.999 E(ANGL)=213.477 | | E(DIHE)=887.526 E(IMPR)=41.169 E(VDW )=735.228 E(ELEC)=-17623.976 | | E(HARM)=42.669 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=10.926 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-15403.218 grad(E)=2.864 E(BOND)=360.819 E(ANGL)=216.483 | | E(DIHE)=884.673 E(IMPR)=46.297 E(VDW )=712.665 E(ELEC)=-17693.232 | | E(HARM)=52.878 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=10.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-15414.457 grad(E)=3.873 E(BOND)=388.770 E(ANGL)=223.152 | | E(DIHE)=883.088 E(IMPR)=49.853 E(VDW )=700.170 E(ELEC)=-17735.505 | | E(HARM)=59.969 E(CDIH)=5.860 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15493.092 grad(E)=3.712 E(BOND)=407.641 E(ANGL)=228.917 | | E(DIHE)=879.646 E(IMPR)=59.075 E(VDW )=671.049 E(ELEC)=-17832.995 | | E(HARM)=79.851 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=9.697 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15493.242 grad(E)=3.872 E(BOND)=410.815 E(ANGL)=229.833 | | E(DIHE)=879.503 E(IMPR)=59.528 E(VDW )=669.869 E(ELEC)=-17837.421 | | E(HARM)=80.867 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=9.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-15562.417 grad(E)=4.180 E(BOND)=410.189 E(ANGL)=244.133 | | E(DIHE)=876.092 E(IMPR)=65.083 E(VDW )=645.739 E(ELEC)=-17922.443 | | E(HARM)=105.755 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=9.621 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15563.341 grad(E)=3.733 E(BOND)=404.594 E(ANGL)=241.197 | | E(DIHE)=876.427 E(IMPR)=64.426 E(VDW )=647.904 E(ELEC)=-17913.703 | | E(HARM)=102.934 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-15640.144 grad(E)=2.784 E(BOND)=360.957 E(ANGL)=235.886 | | E(DIHE)=875.008 E(IMPR)=65.533 E(VDW )=640.047 E(ELEC)=-17953.289 | | E(HARM)=121.275 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=10.160 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15642.350 grad(E)=3.287 E(BOND)=361.205 E(ANGL)=237.593 | | E(DIHE)=874.750 E(IMPR)=65.921 E(VDW )=638.907 E(ELEC)=-17961.217 | | E(HARM)=125.388 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0007 ----------------------- | Etotal =-15693.190 grad(E)=3.846 E(BOND)=342.485 E(ANGL)=240.292 | | E(DIHE)=873.435 E(IMPR)=65.186 E(VDW )=638.581 E(ELEC)=-18015.076 | | E(HARM)=145.665 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=11.689 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15694.679 grad(E)=3.251 E(BOND)=338.694 E(ANGL)=238.258 | | E(DIHE)=873.608 E(IMPR)=65.211 E(VDW )=638.410 E(ELEC)=-18007.305 | | E(HARM)=142.505 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=11.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-15752.082 grad(E)=3.167 E(BOND)=332.370 E(ANGL)=229.088 | | E(DIHE)=873.099 E(IMPR)=63.808 E(VDW )=641.056 E(ELEC)=-18068.392 | | E(HARM)=160.414 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=12.858 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15752.932 grad(E)=3.572 E(BOND)=336.496 E(ANGL)=229.117 | | E(DIHE)=873.040 E(IMPR)=63.706 E(VDW )=641.624 E(ELEC)=-18076.794 | | E(HARM)=163.106 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=13.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15815.952 grad(E)=3.110 E(BOND)=346.162 E(ANGL)=217.820 | | E(DIHE)=873.451 E(IMPR)=60.932 E(VDW )=647.347 E(ELEC)=-18163.800 | | E(HARM)=183.283 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=14.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15816.332 grad(E)=3.352 E(BOND)=350.227 E(ANGL)=217.958 | | E(DIHE)=873.495 E(IMPR)=60.796 E(VDW )=647.968 E(ELEC)=-18171.112 | | E(HARM)=185.148 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=15.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-15868.662 grad(E)=3.194 E(BOND)=379.650 E(ANGL)=218.510 | | E(DIHE)=873.061 E(IMPR)=57.469 E(VDW )=653.388 E(ELEC)=-18275.293 | | E(HARM)=204.889 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=16.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15868.836 grad(E)=3.018 E(BOND)=375.857 E(ANGL)=217.902 | | E(DIHE)=873.081 E(IMPR)=57.604 E(VDW )=653.012 E(ELEC)=-18269.593 | | E(HARM)=203.719 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=16.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15911.895 grad(E)=2.923 E(BOND)=387.329 E(ANGL)=211.540 | | E(DIHE)=872.122 E(IMPR)=56.790 E(VDW )=661.020 E(ELEC)=-18338.706 | | E(HARM)=218.951 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=16.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15911.898 grad(E)=2.947 E(BOND)=387.683 E(ANGL)=211.548 | | E(DIHE)=872.115 E(IMPR)=56.787 E(VDW )=661.094 E(ELEC)=-18339.271 | | E(HARM)=219.085 E(CDIH)=2.214 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-15955.591 grad(E)=2.793 E(BOND)=388.760 E(ANGL)=209.468 | | E(DIHE)=870.297 E(IMPR)=57.326 E(VDW )=669.727 E(ELEC)=-18407.085 | | E(HARM)=237.223 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=16.424 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15955.793 grad(E)=2.984 E(BOND)=391.074 E(ANGL)=209.806 | | E(DIHE)=870.175 E(IMPR)=57.396 E(VDW )=670.425 E(ELEC)=-18412.042 | | E(HARM)=238.632 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=16.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16004.537 grad(E)=2.805 E(BOND)=390.621 E(ANGL)=213.877 | | E(DIHE)=867.067 E(IMPR)=59.707 E(VDW )=671.804 E(ELEC)=-18487.386 | | E(HARM)=261.935 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=15.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16005.132 grad(E)=3.124 E(BOND)=394.120 E(ANGL)=215.707 | | E(DIHE)=866.726 E(IMPR)=60.052 E(VDW )=672.131 E(ELEC)=-18496.721 | | E(HARM)=265.014 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=15.537 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16053.008 grad(E)=2.843 E(BOND)=374.988 E(ANGL)=225.138 | | E(DIHE)=863.953 E(IMPR)=62.033 E(VDW )=671.291 E(ELEC)=-18558.431 | | E(HARM)=290.610 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=14.619 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16053.046 grad(E)=2.763 E(BOND)=374.569 E(ANGL)=224.621 | | E(DIHE)=864.021 E(IMPR)=61.962 E(VDW )=671.276 E(ELEC)=-18556.738 | | E(HARM)=289.863 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=14.636 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16087.675 grad(E)=2.786 E(BOND)=365.420 E(ANGL)=235.274 | | E(DIHE)=861.712 E(IMPR)=63.403 E(VDW )=671.794 E(ELEC)=-18613.223 | | E(HARM)=311.410 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=14.059 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16087.827 grad(E)=2.612 E(BOND)=364.252 E(ANGL)=234.233 | | E(DIHE)=861.850 E(IMPR)=63.295 E(VDW )=671.714 E(ELEC)=-18609.708 | | E(HARM)=310.005 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=14.085 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16397.832 grad(E)=2.666 E(BOND)=364.252 E(ANGL)=234.233 | | E(DIHE)=861.850 E(IMPR)=63.295 E(VDW )=671.714 E(ELEC)=-18609.708 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=14.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16406.531 grad(E)=2.039 E(BOND)=359.429 E(ANGL)=232.521 | | E(DIHE)=861.673 E(IMPR)=63.325 E(VDW )=671.481 E(ELEC)=-18611.384 | | E(HARM)=0.006 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=14.053 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16417.021 grad(E)=1.988 E(BOND)=358.280 E(ANGL)=228.974 | | E(DIHE)=861.181 E(IMPR)=63.421 E(VDW )=670.861 E(ELEC)=-18616.145 | | E(HARM)=0.083 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=13.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16434.074 grad(E)=1.507 E(BOND)=356.502 E(ANGL)=222.541 | | E(DIHE)=860.735 E(IMPR)=63.239 E(VDW )=671.091 E(ELEC)=-18624.204 | | E(HARM)=0.202 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=13.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-16443.581 grad(E)=2.295 E(BOND)=365.142 E(ANGL)=216.258 | | E(DIHE)=860.172 E(IMPR)=63.116 E(VDW )=671.623 E(ELEC)=-18636.260 | | E(HARM)=0.590 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=13.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16470.782 grad(E)=2.273 E(BOND)=371.133 E(ANGL)=210.259 | | E(DIHE)=859.685 E(IMPR)=63.799 E(VDW )=670.949 E(ELEC)=-18665.753 | | E(HARM)=1.903 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=14.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16470.793 grad(E)=2.320 E(BOND)=371.601 E(ANGL)=210.288 | | E(DIHE)=859.680 E(IMPR)=63.820 E(VDW )=670.944 E(ELEC)=-18666.365 | | E(HARM)=1.941 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=14.328 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16497.324 grad(E)=2.210 E(BOND)=378.977 E(ANGL)=216.397 | | E(DIHE)=858.696 E(IMPR)=64.884 E(VDW )=666.287 E(ELEC)=-18704.570 | | E(HARM)=4.365 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=15.025 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16497.338 grad(E)=2.161 E(BOND)=378.416 E(ANGL)=216.118 | | E(DIHE)=858.714 E(IMPR)=64.853 E(VDW )=666.378 E(ELEC)=-18703.728 | | E(HARM)=4.297 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=15.006 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16520.435 grad(E)=2.138 E(BOND)=376.970 E(ANGL)=223.652 | | E(DIHE)=857.843 E(IMPR)=66.688 E(VDW )=665.424 E(ELEC)=-18736.301 | | E(HARM)=7.318 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=15.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16520.435 grad(E)=2.145 E(BOND)=377.025 E(ANGL)=223.691 | | E(DIHE)=857.840 E(IMPR)=66.695 E(VDW )=665.422 E(ELEC)=-18736.412 | | E(HARM)=7.330 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=15.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16546.803 grad(E)=2.074 E(BOND)=368.162 E(ANGL)=230.727 | | E(DIHE)=856.651 E(IMPR)=69.179 E(VDW )=669.017 E(ELEC)=-18769.209 | | E(HARM)=11.354 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=15.235 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16547.523 grad(E)=2.429 E(BOND)=369.611 E(ANGL)=232.856 | | E(DIHE)=856.423 E(IMPR)=69.703 E(VDW )=669.803 E(ELEC)=-18775.608 | | E(HARM)=12.281 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=15.237 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16581.223 grad(E)=2.111 E(BOND)=359.199 E(ANGL)=242.530 | | E(DIHE)=854.085 E(IMPR)=72.337 E(VDW )=675.722 E(ELEC)=-18821.141 | | E(HARM)=18.962 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=14.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16583.231 grad(E)=2.673 E(BOND)=361.859 E(ANGL)=247.350 | | E(DIHE)=853.389 E(IMPR)=73.243 E(VDW )=677.814 E(ELEC)=-18835.529 | | E(HARM)=21.472 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=14.712 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16617.605 grad(E)=2.787 E(BOND)=363.751 E(ANGL)=264.141 | | E(DIHE)=850.756 E(IMPR)=76.626 E(VDW )=687.371 E(ELEC)=-18911.345 | | E(HARM)=33.844 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=13.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16617.657 grad(E)=2.683 E(BOND)=362.737 E(ANGL)=263.256 | | E(DIHE)=850.848 E(IMPR)=76.489 E(VDW )=686.976 E(ELEC)=-18908.486 | | E(HARM)=33.315 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=14.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16656.466 grad(E)=2.380 E(BOND)=375.629 E(ANGL)=272.589 | | E(DIHE)=848.940 E(IMPR)=78.602 E(VDW )=694.963 E(ELEC)=-18991.378 | | E(HARM)=47.657 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=13.463 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16657.108 grad(E)=2.694 E(BOND)=381.114 E(ANGL)=274.830 | | E(DIHE)=848.680 E(IMPR)=78.946 E(VDW )=696.306 E(ELEC)=-19003.621 | | E(HARM)=50.036 E(CDIH)=3.194 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 | ------------------------------------------------------------------------------- NBONDS: found 555981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16695.489 grad(E)=2.790 E(BOND)=400.139 E(ANGL)=281.668 | | E(DIHE)=846.512 E(IMPR)=79.765 E(VDW )=707.273 E(ELEC)=-19097.577 | | E(HARM)=70.270 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=13.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16695.514 grad(E)=2.721 E(BOND)=398.978 E(ANGL)=281.338 | | E(DIHE)=846.564 E(IMPR)=79.739 E(VDW )=706.967 E(ELEC)=-19095.239 | | E(HARM)=69.717 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=13.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16735.024 grad(E)=2.763 E(BOND)=406.919 E(ANGL)=280.946 | | E(DIHE)=844.970 E(IMPR)=78.534 E(VDW )=724.097 E(ELEC)=-19178.912 | | E(HARM)=92.334 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=13.648 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-16735.057 grad(E)=2.843 E(BOND)=407.984 E(ANGL)=281.122 | | E(DIHE)=844.925 E(IMPR)=78.506 E(VDW )=724.638 E(ELEC)=-19181.419 | | E(HARM)=93.070 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=13.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16775.407 grad(E)=2.708 E(BOND)=402.926 E(ANGL)=272.954 | | E(DIHE)=843.469 E(IMPR)=76.109 E(VDW )=744.195 E(ELEC)=-19252.625 | | E(HARM)=119.657 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=14.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16775.421 grad(E)=2.760 E(BOND)=403.381 E(ANGL)=272.928 | | E(DIHE)=843.443 E(IMPR)=76.069 E(VDW )=744.594 E(ELEC)=-19254.029 | | E(HARM)=120.222 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=14.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16813.545 grad(E)=2.673 E(BOND)=388.430 E(ANGL)=266.914 | | E(DIHE)=841.929 E(IMPR)=73.809 E(VDW )=760.643 E(ELEC)=-19311.460 | | E(HARM)=148.204 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=15.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16813.545 grad(E)=2.684 E(BOND)=388.482 E(ANGL)=266.916 | | E(DIHE)=841.923 E(IMPR)=73.801 E(VDW )=760.716 E(ELEC)=-19311.706 | | E(HARM)=148.331 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=15.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16846.474 grad(E)=2.572 E(BOND)=380.592 E(ANGL)=259.588 | | E(DIHE)=841.192 E(IMPR)=72.029 E(VDW )=775.137 E(ELEC)=-19370.471 | | E(HARM)=176.292 E(CDIH)=2.302 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.736 grad(E)=2.351 E(BOND)=379.078 E(ANGL)=259.707 | | E(DIHE)=841.236 E(IMPR)=72.142 E(VDW )=773.876 E(ELEC)=-19365.636 | | E(HARM)=173.875 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=16.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16871.071 grad(E)=2.214 E(BOND)=379.675 E(ANGL)=252.951 | | E(DIHE)=840.767 E(IMPR)=71.288 E(VDW )=782.404 E(ELEC)=-19411.689 | | E(HARM)=193.813 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=17.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16871.113 grad(E)=2.124 E(BOND)=378.908 E(ANGL)=253.047 | | E(DIHE)=840.784 E(IMPR)=71.315 E(VDW )=782.042 E(ELEC)=-19409.843 | | E(HARM)=192.983 E(CDIH)=2.007 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16894.701 grad(E)=1.843 E(BOND)=381.315 E(ANGL)=245.102 | | E(DIHE)=839.460 E(IMPR)=71.089 E(VDW )=788.838 E(ELEC)=-19449.418 | | E(HARM)=208.383 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=18.402 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16895.509 grad(E)=2.204 E(BOND)=385.099 E(ANGL)=244.167 | | E(DIHE)=839.170 E(IMPR)=71.077 E(VDW )=790.444 E(ELEC)=-19458.259 | | E(HARM)=211.967 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=18.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16920.044 grad(E)=2.009 E(BOND)=388.144 E(ANGL)=240.234 | | E(DIHE)=837.075 E(IMPR)=71.855 E(VDW )=801.384 E(ELEC)=-19511.015 | | E(HARM)=230.357 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=19.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16920.044 grad(E)=2.011 E(BOND)=388.161 E(ANGL)=240.235 | | E(DIHE)=837.074 E(IMPR)=71.856 E(VDW )=801.394 E(ELEC)=-19511.062 | | E(HARM)=230.374 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=19.613 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16936.435 grad(E)=2.281 E(BOND)=393.141 E(ANGL)=240.724 | | E(DIHE)=835.547 E(IMPR)=73.073 E(VDW )=808.492 E(ELEC)=-19554.288 | | E(HARM)=244.984 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=19.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16937.084 grad(E)=1.885 E(BOND)=389.779 E(ANGL)=240.159 | | E(DIHE)=835.782 E(IMPR)=72.847 E(VDW )=807.276 E(ELEC)=-19547.221 | | E(HARM)=242.517 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=19.840 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16957.083 grad(E)=1.563 E(BOND)=389.514 E(ANGL)=241.933 | | E(DIHE)=834.233 E(IMPR)=73.999 E(VDW )=808.666 E(ELEC)=-19578.756 | | E(HARM)=252.159 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=19.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16959.610 grad(E)=2.144 E(BOND)=394.669 E(ANGL)=244.133 | | E(DIHE)=833.515 E(IMPR)=74.664 E(VDW )=809.556 E(ELEC)=-19594.676 | | E(HARM)=257.263 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=19.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16980.002 grad(E)=2.117 E(BOND)=399.014 E(ANGL)=254.817 | | E(DIHE)=831.406 E(IMPR)=76.882 E(VDW )=807.978 E(ELEC)=-19642.180 | | E(HARM)=271.453 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=17.937 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76593 8.70272 19.65318 velocity [A/ps] : 0.00928 -0.01234 0.00093 ang. mom. [amu A/ps] : 48277.81075-141729.56606 71101.13406 kin. ener. [Kcal/mol] : 0.08267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76593 8.70272 19.65318 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15573.246 E(kin)=1678.210 temperature=97.373 | | Etotal =-17251.456 grad(E)=2.204 E(BOND)=399.014 E(ANGL)=254.817 | | E(DIHE)=831.406 E(IMPR)=76.882 E(VDW )=807.978 E(ELEC)=-19642.180 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=17.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13930.250 E(kin)=1527.668 temperature=88.638 | | Etotal =-15457.918 grad(E)=15.935 E(BOND)=885.010 E(ANGL)=627.470 | | E(DIHE)=826.580 E(IMPR)=95.683 E(VDW )=770.652 E(ELEC)=-19256.293 | | E(HARM)=567.733 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=21.252 | | 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)=-14552.034 E(kin)=1458.008 temperature=84.596 | | Etotal =-16010.042 grad(E)=13.284 E(BOND)=713.984 E(ANGL)=516.031 | | E(DIHE)=829.694 E(IMPR)=88.605 E(VDW )=829.225 E(ELEC)=-19451.245 | | E(HARM)=437.076 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=22.647 | | 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)=518.268 E(kin)=170.520 temperature=9.894 | | Etotal =422.359 grad(E)=2.272 E(BOND)=89.384 E(ANGL)=81.515 | | E(DIHE)=1.585 E(IMPR)=6.508 E(VDW )=34.275 E(ELEC)=126.189 | | E(HARM)=196.481 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14101.166 E(kin)=1759.201 temperature=102.072 | | Etotal =-15860.368 grad(E)=15.357 E(BOND)=720.149 E(ANGL)=608.548 | | E(DIHE)=826.594 E(IMPR)=91.431 E(VDW )=871.454 E(ELEC)=-19499.903 | | E(HARM)=496.455 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=21.245 | | 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)=-13974.596 E(kin)=1760.032 temperature=102.120 | | Etotal =-15734.628 grad(E)=14.615 E(BOND)=761.491 E(ANGL)=574.651 | | E(DIHE)=823.831 E(IMPR)=97.215 E(VDW )=819.411 E(ELEC)=-19415.661 | | E(HARM)=577.500 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=22.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.719 E(kin)=116.385 temperature=6.753 | | Etotal =131.793 grad(E)=1.450 E(BOND)=82.042 E(ANGL)=59.346 | | E(DIHE)=1.169 E(IMPR)=3.777 E(VDW )=25.883 E(ELEC)=75.421 | | E(HARM)=41.020 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14263.315 E(kin)=1609.020 temperature=93.358 | | Etotal =-15872.335 grad(E)=13.949 E(BOND)=737.738 E(ANGL)=545.341 | | E(DIHE)=826.762 E(IMPR)=92.910 E(VDW )=824.318 E(ELEC)=-19433.453 | | E(HARM)=507.288 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=468.260 E(kin)=210.038 temperature=12.187 | | Etotal =341.821 grad(E)=2.019 E(BOND)=89.019 E(ANGL)=77.087 | | E(DIHE)=3.246 E(IMPR)=6.844 E(VDW )=30.764 E(ELEC)=105.464 | | E(HARM)=158.346 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14154.975 E(kin)=1805.521 temperature=104.760 | | Etotal =-15960.496 grad(E)=13.210 E(BOND)=730.609 E(ANGL)=526.775 | | E(DIHE)=837.418 E(IMPR)=95.915 E(VDW )=800.127 E(ELEC)=-19503.730 | | E(HARM)=526.456 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=23.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14144.097 E(kin)=1733.528 temperature=100.582 | | Etotal =-15877.625 grad(E)=14.182 E(BOND)=748.738 E(ANGL)=563.380 | | E(DIHE)=830.212 E(IMPR)=93.322 E(VDW )=852.572 E(ELEC)=-19497.838 | | E(HARM)=504.451 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=23.005 | | 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)=22.066 E(kin)=95.249 temperature=5.527 | | Etotal =92.328 grad(E)=1.259 E(BOND)=65.648 E(ANGL)=40.666 | | E(DIHE)=4.220 E(IMPR)=1.432 E(VDW )=23.551 E(ELEC)=14.585 | | E(HARM)=15.907 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=0.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14223.576 E(kin)=1650.523 temperature=95.766 | | Etotal =-15874.098 grad(E)=14.027 E(BOND)=741.404 E(ANGL)=551.354 | | E(DIHE)=827.912 E(IMPR)=93.047 E(VDW )=833.736 E(ELEC)=-19454.915 | | E(HARM)=506.342 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=22.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=386.651 E(kin)=189.419 temperature=10.990 | | Etotal =284.151 grad(E)=1.805 E(BOND)=82.136 E(ANGL)=67.714 | | E(DIHE)=3.950 E(IMPR)=5.652 E(VDW )=31.515 E(ELEC)=91.691 | | E(HARM)=129.622 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14228.939 E(kin)=1667.086 temperature=96.727 | | Etotal =-15896.025 grad(E)=14.532 E(BOND)=790.076 E(ANGL)=538.826 | | E(DIHE)=840.300 E(IMPR)=92.707 E(VDW )=869.657 E(ELEC)=-19572.903 | | E(HARM)=517.058 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=22.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14190.728 E(kin)=1734.426 temperature=100.634 | | Etotal =-15925.154 grad(E)=14.131 E(BOND)=733.071 E(ANGL)=549.190 | | E(DIHE)=838.205 E(IMPR)=94.590 E(VDW )=814.518 E(ELEC)=-19508.315 | | E(HARM)=525.101 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=23.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.766 E(kin)=64.815 temperature=3.761 | | Etotal =62.385 grad(E)=0.651 E(BOND)=51.962 E(ANGL)=26.160 | | E(DIHE)=1.142 E(IMPR)=1.076 E(VDW )=33.127 E(ELEC)=38.400 | | E(HARM)=6.557 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=1.142 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14215.364 E(kin)=1671.498 temperature=96.983 | | Etotal =-15886.862 grad(E)=14.053 E(BOND)=739.321 E(ANGL)=550.813 | | E(DIHE)=830.485 E(IMPR)=93.433 E(VDW )=828.932 E(ELEC)=-19468.265 | | E(HARM)=511.032 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=335.257 E(kin)=171.114 temperature=9.928 | | Etotal =249.035 grad(E)=1.597 E(BOND)=75.814 E(ANGL)=60.090 | | E(DIHE)=5.647 E(IMPR)=4.970 E(VDW )=32.993 E(ELEC)=84.904 | | E(HARM)=112.597 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=1.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76728 8.70338 19.65301 velocity [A/ps] : 0.00452 0.00341 -0.01119 ang. mom. [amu A/ps] : 20458.89100 78719.29996 -83816.78020 kin. ener. [Kcal/mol] : 0.05431 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76728 8.70338 19.65301 velocity [A/ps] : 0.01980 0.02664 -0.03420 ang. mom. [amu A/ps] : 43216.29244 58313.25345 159722.89650 kin. ener. [Kcal/mol] : 0.78467 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76728 8.70338 19.65301 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12924.084 E(kin)=3488.999 temperature=202.438 | | Etotal =-16413.084 grad(E)=14.249 E(BOND)=790.076 E(ANGL)=538.826 | | E(DIHE)=840.300 E(IMPR)=92.707 E(VDW )=869.657 E(ELEC)=-19572.903 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=22.122 | | 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 557463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10577.157 E(kin)=3226.230 temperature=187.192 | | Etotal =-13803.386 grad(E)=23.978 E(BOND)=1535.239 E(ANGL)=1032.337 | | E(DIHE)=839.974 E(IMPR)=114.494 E(VDW )=776.090 E(ELEC)=-19195.223 | | E(HARM)=1055.681 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=31.252 | | 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)=-11522.867 E(kin)=3063.145 temperature=177.729 | | Etotal =-14586.012 grad(E)=21.442 E(BOND)=1243.536 E(ANGL)=888.748 | | E(DIHE)=841.522 E(IMPR)=100.498 E(VDW )=873.527 E(ELEC)=-19376.995 | | E(HARM)=807.982 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=28.711 | | 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)=757.956 E(kin)=213.502 temperature=12.388 | | Etotal =644.062 grad(E)=1.897 E(BOND)=131.635 E(ANGL)=109.044 | | E(DIHE)=1.552 E(IMPR)=5.291 E(VDW )=59.276 E(ELEC)=151.909 | | E(HARM)=357.427 E(CDIH)=1.343 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 | ------------------------------------------------------------------------------- NBONDS: found 558265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10724.817 E(kin)=3434.040 temperature=199.249 | | Etotal =-14158.857 grad(E)=23.953 E(BOND)=1353.808 E(ANGL)=1012.732 | | E(DIHE)=847.980 E(IMPR)=102.533 E(VDW )=923.763 E(ELEC)=-19335.956 | | E(HARM)=900.386 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=30.144 | | 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)=-10639.488 E(kin)=3478.379 temperature=201.822 | | Etotal =-14117.867 grad(E)=22.989 E(BOND)=1357.502 E(ANGL)=971.345 | | E(DIHE)=845.653 E(IMPR)=110.358 E(VDW )=845.222 E(ELEC)=-19230.230 | | E(HARM)=947.866 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=27.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.417 E(kin)=119.371 temperature=6.926 | | Etotal =126.153 grad(E)=1.130 E(BOND)=83.211 E(ANGL)=67.383 | | E(DIHE)=4.291 E(IMPR)=5.217 E(VDW )=47.979 E(ELEC)=67.110 | | E(HARM)=30.359 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=1.454 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11081.178 E(kin)=3270.762 temperature=189.775 | | Etotal =-14351.940 grad(E)=22.216 E(BOND)=1300.519 E(ANGL)=930.046 | | E(DIHE)=843.587 E(IMPR)=105.428 E(VDW )=859.374 E(ELEC)=-19303.613 | | E(HARM)=877.924 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=28.328 | | 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 100 steps ----------------------- | E(kin)+E(total)=695.494 E(kin)=270.224 temperature=15.679 | | Etotal =519.764 grad(E)=1.742 E(BOND)=123.988 E(ANGL)=99.605 | | E(DIHE)=3.831 E(IMPR)=7.205 E(VDW )=55.750 E(ELEC)=138.474 | | E(HARM)=263.115 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10692.181 E(kin)=3454.793 temperature=200.453 | | Etotal =-14146.974 grad(E)=22.718 E(BOND)=1321.557 E(ANGL)=942.651 | | E(DIHE)=850.077 E(IMPR)=106.125 E(VDW )=829.468 E(ELEC)=-19180.876 | | E(HARM)=950.763 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10717.434 E(kin)=3441.201 temperature=199.665 | | Etotal =-14158.635 grad(E)=22.784 E(BOND)=1339.813 E(ANGL)=954.214 | | E(DIHE)=849.302 E(IMPR)=100.856 E(VDW )=883.738 E(ELEC)=-19220.817 | | E(HARM)=899.116 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=28.253 | | 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)=14.210 E(kin)=89.334 temperature=5.183 | | Etotal =87.758 grad(E)=0.821 E(BOND)=71.651 E(ANGL)=48.907 | | E(DIHE)=2.020 E(IMPR)=2.683 E(VDW )=43.626 E(ELEC)=53.946 | | E(HARM)=18.153 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10959.930 E(kin)=3327.575 temperature=193.072 | | Etotal =-14287.505 grad(E)=22.405 E(BOND)=1313.617 E(ANGL)=938.102 | | E(DIHE)=845.492 E(IMPR)=103.904 E(VDW )=867.496 E(ELEC)=-19276.014 | | E(HARM)=884.988 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=28.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=593.249 E(kin)=240.409 temperature=13.949 | | Etotal =437.006 grad(E)=1.523 E(BOND)=110.919 E(ANGL)=86.840 | | E(DIHE)=4.290 E(IMPR)=6.454 E(VDW )=53.277 E(ELEC)=123.599 | | E(HARM)=215.320 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=2.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10807.856 E(kin)=3520.207 temperature=204.249 | | Etotal =-14328.063 grad(E)=22.013 E(BOND)=1305.537 E(ANGL)=876.852 | | E(DIHE)=846.659 E(IMPR)=105.287 E(VDW )=933.772 E(ELEC)=-19284.773 | | E(HARM)=851.807 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=29.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10741.909 E(kin)=3467.902 temperature=201.214 | | Etotal =-14209.811 grad(E)=22.743 E(BOND)=1332.409 E(ANGL)=950.603 | | E(DIHE)=851.593 E(IMPR)=103.413 E(VDW )=856.863 E(ELEC)=-19261.625 | | E(HARM)=921.195 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=28.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.982 E(kin)=62.631 temperature=3.634 | | Etotal =71.073 grad(E)=0.483 E(BOND)=63.045 E(ANGL)=34.075 | | E(DIHE)=2.284 E(IMPR)=1.816 E(VDW )=25.700 E(ELEC)=32.121 | | E(HARM)=33.017 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.027 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10905.425 E(kin)=3362.657 temperature=195.107 | | Etotal =-14268.081 grad(E)=22.489 E(BOND)=1318.315 E(ANGL)=941.228 | | E(DIHE)=847.018 E(IMPR)=103.781 E(VDW )=864.838 E(ELEC)=-19272.417 | | E(HARM)=894.040 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=522.663 E(kin)=219.135 temperature=12.715 | | Etotal =381.609 grad(E)=1.349 E(BOND)=101.426 E(ANGL)=77.301 | | E(DIHE)=4.700 E(IMPR)=5.666 E(VDW )=48.116 E(ELEC)=108.417 | | E(HARM)=187.857 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.588 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76604 8.70440 19.65253 velocity [A/ps] : 0.00645 -0.01290 0.01836 ang. mom. [amu A/ps] : -63159.97796 -67790.87315 -30184.76691 kin. ener. [Kcal/mol] : 0.18826 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76604 8.70440 19.65253 velocity [A/ps] : -0.00710 0.03187 0.00258 ang. mom. [amu A/ps] : 46581.97164 100529.77436 256274.87974 kin. ener. [Kcal/mol] : 0.37059 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76604 8.70440 19.65253 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9999.775 E(kin)=5180.095 temperature=300.558 | | Etotal =-15179.870 grad(E)=21.610 E(BOND)=1305.537 E(ANGL)=876.852 | | E(DIHE)=846.659 E(IMPR)=105.287 E(VDW )=933.772 E(ELEC)=-19284.773 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=29.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7162.533 E(kin)=4942.835 temperature=286.792 | | Etotal =-12105.368 grad(E)=29.407 E(BOND)=2012.113 E(ANGL)=1386.704 | | E(DIHE)=853.558 E(IMPR)=120.517 E(VDW )=772.095 E(ELEC)=-18756.780 | | E(HARM)=1468.251 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=31.030 | | 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)=-8305.402 E(kin)=4703.971 temperature=272.933 | | Etotal =-13009.373 grad(E)=27.257 E(BOND)=1789.780 E(ANGL)=1256.670 | | E(DIHE)=849.187 E(IMPR)=113.385 E(VDW )=909.074 E(ELEC)=-19095.951 | | E(HARM)=1122.727 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=36.415 | | 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 50 steps ----------------------- | E(kin)+E(total)=935.052 E(kin)=246.594 temperature=14.308 | | Etotal =795.531 grad(E)=1.640 E(BOND)=150.502 E(ANGL)=110.449 | | E(DIHE)=2.007 E(IMPR)=6.856 E(VDW )=100.341 E(ELEC)=188.596 | | E(HARM)=486.786 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.332 | | 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 558787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7142.081 E(kin)=5157.407 temperature=299.242 | | Etotal =-12299.489 grad(E)=29.633 E(BOND)=1942.176 E(ANGL)=1450.273 | | E(DIHE)=848.212 E(IMPR)=121.127 E(VDW )=1003.226 E(ELEC)=-19018.706 | | E(HARM)=1311.336 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=37.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7121.080 E(kin)=5173.937 temperature=300.201 | | Etotal =-12295.017 grad(E)=28.979 E(BOND)=1956.511 E(ANGL)=1371.495 | | E(DIHE)=853.098 E(IMPR)=122.534 E(VDW )=858.657 E(ELEC)=-18844.898 | | E(HARM)=1342.229 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=36.529 | | 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)=22.127 E(kin)=99.535 temperature=5.775 | | Etotal =98.475 grad(E)=0.713 E(BOND)=77.553 E(ANGL)=60.599 | | E(DIHE)=3.355 E(IMPR)=2.825 E(VDW )=71.883 E(ELEC)=74.487 | | E(HARM)=36.477 E(CDIH)=2.872 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7713.241 E(kin)=4938.954 temperature=286.567 | | Etotal =-12652.195 grad(E)=28.118 E(BOND)=1873.145 E(ANGL)=1314.082 | | E(DIHE)=851.142 E(IMPR)=117.959 E(VDW )=883.866 E(ELEC)=-18970.425 | | E(HARM)=1232.478 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=36.472 | | 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 100 steps ----------------------- | E(kin)+E(total)=887.727 E(kin)=300.957 temperature=17.462 | | Etotal =669.970 grad(E)=1.529 E(BOND)=145.885 E(ANGL)=105.981 | | E(DIHE)=3.386 E(IMPR)=6.958 E(VDW )=90.847 E(ELEC)=190.565 | | E(HARM)=362.203 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=3.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7240.076 E(kin)=5069.507 temperature=294.142 | | Etotal =-12309.584 grad(E)=29.130 E(BOND)=2004.726 E(ANGL)=1388.311 | | E(DIHE)=854.095 E(IMPR)=120.776 E(VDW )=834.182 E(ELEC)=-18886.201 | | E(HARM)=1330.313 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=38.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7213.816 E(kin)=5183.078 temperature=300.731 | | Etotal =-12396.894 grad(E)=28.842 E(BOND)=1945.943 E(ANGL)=1341.681 | | E(DIHE)=854.045 E(IMPR)=115.500 E(VDW )=922.397 E(ELEC)=-18909.719 | | E(HARM)=1285.691 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=38.608 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.901 E(kin)=93.678 temperature=5.435 | | Etotal =95.893 grad(E)=0.652 E(BOND)=68.519 E(ANGL)=51.448 | | E(DIHE)=2.589 E(IMPR)=4.049 E(VDW )=63.229 E(ELEC)=46.860 | | E(HARM)=24.594 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7546.766 E(kin)=5020.329 temperature=291.288 | | Etotal =-12567.095 grad(E)=28.360 E(BOND)=1897.411 E(ANGL)=1323.282 | | E(DIHE)=852.110 E(IMPR)=117.139 E(VDW )=896.710 E(ELEC)=-18950.189 | | E(HARM)=1250.215 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=37.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=762.525 E(kin)=276.681 temperature=16.054 | | Etotal =562.840 grad(E)=1.348 E(BOND)=130.119 E(ANGL)=92.409 | | E(DIHE)=3.428 E(IMPR)=6.252 E(VDW )=84.645 E(ELEC)=160.502 | | E(HARM)=297.139 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7280.086 E(kin)=5314.231 temperature=308.341 | | Etotal =-12594.318 grad(E)=27.854 E(BOND)=1883.697 E(ANGL)=1286.800 | | E(DIHE)=851.031 E(IMPR)=115.101 E(VDW )=988.769 E(ELEC)=-19004.583 | | E(HARM)=1248.220 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=28.865 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7229.624 E(kin)=5183.017 temperature=300.728 | | Etotal =-12412.640 grad(E)=28.804 E(BOND)=1937.248 E(ANGL)=1362.121 | | E(DIHE)=850.453 E(IMPR)=117.406 E(VDW )=892.113 E(ELEC)=-18920.070 | | E(HARM)=1303.599 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=34.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.323 E(kin)=78.384 temperature=4.548 | | Etotal =82.417 grad(E)=0.670 E(BOND)=66.610 E(ANGL)=50.640 | | E(DIHE)=3.614 E(IMPR)=1.655 E(VDW )=63.533 E(ELEC)=86.911 | | E(HARM)=25.632 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7467.480 E(kin)=5061.001 temperature=293.648 | | Etotal =-12528.481 grad(E)=28.471 E(BOND)=1907.370 E(ANGL)=1332.992 | | E(DIHE)=851.696 E(IMPR)=117.206 E(VDW )=895.560 E(ELEC)=-18942.659 | | E(HARM)=1263.561 E(CDIH)=9.268 E(NCS )=0.000 E(NOE )=36.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=674.543 E(kin)=252.810 temperature=14.668 | | Etotal =493.723 grad(E)=1.230 E(BOND)=118.764 E(ANGL)=85.607 | | E(DIHE)=3.549 E(IMPR)=5.479 E(VDW )=79.916 E(ELEC)=146.216 | | E(HARM)=258.684 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=3.672 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76873 8.70332 19.65153 velocity [A/ps] : -0.06722 0.01703 0.01069 ang. mom. [amu A/ps] :-129002.25067-150550.75232-188681.63840 kin. ener. [Kcal/mol] : 1.70099 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76873 8.70332 19.65153 velocity [A/ps] : 0.03288 -0.00626 -0.01006 ang. mom. [amu A/ps] : 143400.45192-134325.25717 188800.50411 kin. ener. [Kcal/mol] : 0.42194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76873 8.70332 19.65153 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7044.420 E(kin)=6798.118 temperature=394.439 | | Etotal =-13842.538 grad(E)=27.391 E(BOND)=1883.697 E(ANGL)=1286.800 | | E(DIHE)=851.031 E(IMPR)=115.101 E(VDW )=988.769 E(ELEC)=-19004.583 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=28.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3531.576 E(kin)=6706.135 temperature=389.102 | | Etotal =-10237.711 grad(E)=34.623 E(BOND)=2657.284 E(ANGL)=1829.939 | | E(DIHE)=855.268 E(IMPR)=137.936 E(VDW )=729.047 E(ELEC)=-18380.890 | | E(HARM)=1883.497 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=38.213 | | 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)=-5033.901 E(kin)=6319.442 temperature=366.665 | | Etotal =-11353.343 grad(E)=32.244 E(BOND)=2337.853 E(ANGL)=1654.886 | | E(DIHE)=850.041 E(IMPR)=124.305 E(VDW )=906.141 E(ELEC)=-18731.261 | | E(HARM)=1455.437 E(CDIH)=10.596 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1152.473 E(kin)=263.450 temperature=15.286 | | Etotal =1018.887 grad(E)=1.727 E(BOND)=182.451 E(ANGL)=144.115 | | E(DIHE)=3.485 E(IMPR)=7.927 E(VDW )=120.269 E(ELEC)=237.739 | | E(HARM)=641.629 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3586.348 E(kin)=6826.143 temperature=396.065 | | Etotal =-10412.491 grad(E)=34.805 E(BOND)=2620.763 E(ANGL)=1885.924 | | E(DIHE)=866.686 E(IMPR)=143.725 E(VDW )=1024.347 E(ELEC)=-18735.923 | | E(HARM)=1728.188 E(CDIH)=8.316 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)=-3551.923 E(kin)=6907.342 temperature=400.776 | | Etotal =-10459.265 grad(E)=34.082 E(BOND)=2558.625 E(ANGL)=1806.852 | | E(DIHE)=859.597 E(IMPR)=136.682 E(VDW )=845.719 E(ELEC)=-18442.645 | | E(HARM)=1720.255 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=43.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.832 E(kin)=103.313 temperature=5.994 | | Etotal =108.397 grad(E)=0.849 E(BOND)=90.343 E(ANGL)=68.457 | | E(DIHE)=4.149 E(IMPR)=3.356 E(VDW )=76.892 E(ELEC)=120.747 | | E(HARM)=55.029 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.053 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4292.912 E(kin)=6613.392 temperature=383.721 | | Etotal =-10906.304 grad(E)=33.163 E(BOND)=2448.239 E(ANGL)=1730.869 | | E(DIHE)=854.819 E(IMPR)=130.494 E(VDW )=875.930 E(ELEC)=-18586.953 | | E(HARM)=1587.846 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=41.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1101.712 E(kin)=355.593 temperature=20.632 | | Etotal =851.342 grad(E)=1.642 E(BOND)=181.412 E(ANGL)=136.019 | | E(DIHE)=6.124 E(IMPR)=8.680 E(VDW )=105.363 E(ELEC)=237.434 | | E(HARM)=474.226 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3634.827 E(kin)=6846.511 temperature=397.247 | | Etotal =-10481.338 grad(E)=33.749 E(BOND)=2486.910 E(ANGL)=1790.404 | | E(DIHE)=863.601 E(IMPR)=137.761 E(VDW )=828.029 E(ELEC)=-18381.540 | | E(HARM)=1751.087 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=34.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3684.158 E(kin)=6900.863 temperature=400.400 | | Etotal =-10585.021 grad(E)=33.866 E(BOND)=2535.764 E(ANGL)=1796.973 | | E(DIHE)=864.064 E(IMPR)=134.216 E(VDW )=933.661 E(ELEC)=-18586.525 | | E(HARM)=1681.162 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=44.459 | | 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)=51.099 E(kin)=98.183 temperature=5.697 | | Etotal =102.866 grad(E)=0.676 E(BOND)=80.169 E(ANGL)=54.238 | | E(DIHE)=2.848 E(IMPR)=2.850 E(VDW )=66.308 E(ELEC)=97.403 | | E(HARM)=39.440 E(CDIH)=2.892 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4089.994 E(kin)=6709.216 temperature=389.281 | | Etotal =-10799.210 grad(E)=33.397 E(BOND)=2477.414 E(ANGL)=1752.904 | | E(DIHE)=857.901 E(IMPR)=131.734 E(VDW )=895.174 E(ELEC)=-18586.811 | | E(HARM)=1618.952 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=42.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=944.670 E(kin)=325.385 temperature=18.879 | | Etotal =713.901 grad(E)=1.435 E(BOND)=160.577 E(ANGL)=119.523 | | E(DIHE)=6.834 E(IMPR)=7.484 E(VDW )=98.016 E(ELEC)=201.856 | | E(HARM)=390.359 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.336 | | 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 558770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3675.819 E(kin)=7122.943 temperature=413.286 | | Etotal =-10798.761 grad(E)=33.035 E(BOND)=2416.741 E(ANGL)=1719.064 | | E(DIHE)=861.456 E(IMPR)=135.960 E(VDW )=983.499 E(ELEC)=-18550.688 | | E(HARM)=1578.091 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=46.034 | | 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)=-3617.717 E(kin)=6907.475 temperature=400.784 | | Etotal =-10525.192 grad(E)=34.006 E(BOND)=2538.213 E(ANGL)=1796.217 | | E(DIHE)=865.972 E(IMPR)=136.775 E(VDW )=906.072 E(ELEC)=-18522.546 | | E(HARM)=1698.522 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=43.473 | | 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)=25.466 E(kin)=69.671 temperature=4.042 | | Etotal =79.352 grad(E)=0.410 E(BOND)=82.382 E(ANGL)=42.233 | | E(DIHE)=2.255 E(IMPR)=3.380 E(VDW )=59.623 E(ELEC)=93.044 | | E(HARM)=43.256 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3971.925 E(kin)=6758.780 temperature=392.156 | | Etotal =-10730.705 grad(E)=33.550 E(BOND)=2492.614 E(ANGL)=1763.732 | | E(DIHE)=859.918 E(IMPR)=132.995 E(VDW )=897.898 E(ELEC)=-18570.744 | | E(HARM)=1638.844 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=42.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=843.377 E(kin)=296.631 temperature=17.211 | | Etotal =630.788 grad(E)=1.287 E(BOND)=147.406 E(ANGL)=107.294 | | E(DIHE)=6.965 E(IMPR)=7.045 E(VDW )=90.091 E(ELEC)=183.024 | | E(HARM)=340.500 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=4.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76907 8.70405 19.65379 velocity [A/ps] : 0.01672 -0.04348 0.02214 ang. mom. [amu A/ps] : 157773.96660-140827.41653 224524.00686 kin. ener. [Kcal/mol] : 0.91894 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76907 8.70405 19.65379 velocity [A/ps] : -0.05454 0.00852 0.01340 ang. mom. [amu A/ps] :-172045.76901 -85589.64327 17569.74620 kin. ener. [Kcal/mol] : 1.11473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76907 8.70405 19.65379 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3741.792 E(kin)=8635.061 temperature=501.022 | | Etotal =-12376.853 grad(E)=32.512 E(BOND)=2416.741 E(ANGL)=1719.064 | | E(DIHE)=861.456 E(IMPR)=135.960 E(VDW )=983.499 E(ELEC)=-18550.688 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=46.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=140.316 E(kin)=8412.566 temperature=488.112 | | Etotal =-8272.250 grad(E)=38.658 E(BOND)=3205.584 E(ANGL)=2296.100 | | E(DIHE)=861.379 E(IMPR)=164.826 E(VDW )=638.830 E(ELEC)=-17903.403 | | E(HARM)=2406.469 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=51.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.574 E(kin)=7976.903 temperature=462.834 | | Etotal =-9584.477 grad(E)=36.487 E(BOND)=2900.105 E(ANGL)=2104.907 | | E(DIHE)=861.401 E(IMPR)=140.040 E(VDW )=879.878 E(ELEC)=-18312.500 | | E(HARM)=1773.583 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=52.614 | | 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)=1313.852 E(kin)=281.925 temperature=16.358 | | Etotal =1210.102 grad(E)=1.539 E(BOND)=195.239 E(ANGL)=145.876 | | E(DIHE)=3.244 E(IMPR)=12.312 E(VDW )=148.570 E(ELEC)=244.632 | | E(HARM)=815.762 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-135.528 E(kin)=8622.781 temperature=500.309 | | Etotal =-8758.309 grad(E)=38.510 E(BOND)=3151.002 E(ANGL)=2314.434 | | E(DIHE)=843.858 E(IMPR)=148.671 E(VDW )=959.603 E(ELEC)=-18223.506 | | E(HARM)=1975.999 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=55.376 | | 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)=10.708 E(kin)=8670.445 temperature=503.075 | | Etotal =-8659.737 grad(E)=38.217 E(BOND)=3139.624 E(ANGL)=2286.536 | | E(DIHE)=855.286 E(IMPR)=159.394 E(VDW )=816.291 E(ELEC)=-18045.302 | | E(HARM)=2063.891 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=49.007 | | 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)=138.935 E(kin)=100.942 temperature=5.857 | | Etotal =164.126 grad(E)=0.431 E(BOND)=100.454 E(ANGL)=79.212 | | E(DIHE)=5.247 E(IMPR)=5.882 E(VDW )=109.160 E(ELEC)=94.109 | | E(HARM)=120.530 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=4.753 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-798.433 E(kin)=8323.674 temperature=482.954 | | Etotal =-9122.107 grad(E)=37.352 E(BOND)=3019.864 E(ANGL)=2195.721 | | E(DIHE)=858.343 E(IMPR)=149.717 E(VDW )=848.085 E(ELEC)=-18178.901 | | E(HARM)=1918.737 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=50.811 | | 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 100 steps ----------------------- | E(kin)+E(total)=1235.906 E(kin)=406.307 temperature=23.575 | | Etotal =979.504 grad(E)=1.423 E(BOND)=196.079 E(ANGL)=148.406 | | E(DIHE)=5.327 E(IMPR)=13.665 E(VDW )=134.184 E(ELEC)=228.472 | | E(HARM)=600.889 E(CDIH)=5.130 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 | ------------------------------------------------------------------------------- NBONDS: found 559571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-117.804 E(kin)=8548.269 temperature=495.986 | | Etotal =-8666.073 grad(E)=38.318 E(BOND)=3059.972 E(ANGL)=2311.074 | | E(DIHE)=855.366 E(IMPR)=154.285 E(VDW )=834.263 E(ELEC)=-17972.836 | | E(HARM)=2027.264 E(CDIH)=17.248 E(NCS )=0.000 E(NOE )=47.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-172.374 E(kin)=8610.611 temperature=499.603 | | Etotal =-8782.985 grad(E)=38.047 E(BOND)=3095.983 E(ANGL)=2241.021 | | E(DIHE)=848.776 E(IMPR)=151.642 E(VDW )=907.803 E(ELEC)=-18115.304 | | E(HARM)=2013.022 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=55.987 | | 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)=34.992 E(kin)=79.232 temperature=4.597 | | Etotal =87.896 grad(E)=0.470 E(BOND)=66.597 E(ANGL)=63.342 | | E(DIHE)=4.569 E(IMPR)=2.163 E(VDW )=46.473 E(ELEC)=93.077 | | E(HARM)=22.398 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=3.429 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-589.747 E(kin)=8419.320 temperature=488.504 | | Etotal =-9009.067 grad(E)=37.584 E(BOND)=3045.237 E(ANGL)=2210.821 | | E(DIHE)=855.154 E(IMPR)=150.358 E(VDW )=867.991 E(ELEC)=-18157.702 | | E(HARM)=1950.165 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=52.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1051.579 E(kin)=361.173 temperature=20.956 | | Etotal =817.160 grad(E)=1.237 E(BOND)=168.515 E(ANGL)=128.360 | | E(DIHE)=6.798 E(IMPR)=11.264 E(VDW )=116.258 E(ELEC)=196.434 | | E(HARM)=492.802 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=5.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-203.399 E(kin)=8793.716 temperature=510.227 | | Etotal =-8997.115 grad(E)=36.862 E(BOND)=2998.548 E(ANGL)=2129.094 | | E(DIHE)=866.935 E(IMPR)=166.365 E(VDW )=855.561 E(ELEC)=-18011.765 | | E(HARM)=1927.561 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=58.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-104.227 E(kin)=8636.238 temperature=501.090 | | Etotal =-8740.465 grad(E)=38.047 E(BOND)=3092.964 E(ANGL)=2253.900 | | E(DIHE)=859.725 E(IMPR)=157.286 E(VDW )=834.099 E(ELEC)=-18052.658 | | E(HARM)=2044.038 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=53.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.241 E(kin)=115.262 temperature=6.688 | | Etotal =128.654 grad(E)=0.740 E(BOND)=83.235 E(ANGL)=73.127 | | E(DIHE)=4.058 E(IMPR)=4.101 E(VDW )=13.545 E(ELEC)=66.131 | | E(HARM)=79.167 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-468.367 E(kin)=8473.549 temperature=491.650 | | Etotal =-8941.916 grad(E)=37.700 E(BOND)=3057.169 E(ANGL)=2221.591 | | E(DIHE)=856.297 E(IMPR)=152.090 E(VDW )=859.518 E(ELEC)=-18131.441 | | E(HARM)=1973.633 E(CDIH)=16.361 E(NCS )=0.000 E(NOE )=52.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=934.919 E(kin)=331.630 temperature=19.242 | | Etotal =720.054 grad(E)=1.151 E(BOND)=153.157 E(ANGL)=118.500 | | E(DIHE)=6.534 E(IMPR)=10.410 E(VDW )=101.972 E(ELEC)=179.170 | | E(HARM)=430.534 E(CDIH)=4.654 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.03683 0.01238 0.02812 ang. mom. [amu A/ps] :-321489.49690-601289.27155 -66587.96602 kin. ener. [Kcal/mol] : 0.79495 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.02281 -0.01799 0.01205 ang. mom. [amu A/ps] : 263454.94597-168485.07689 -48606.70716 kin. ener. [Kcal/mol] : 0.34172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 558863 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)=-492.202 E(kin)=8698.604 temperature=504.708 | | Etotal =-9190.806 grad(E)=36.428 E(BOND)=2998.548 E(ANGL)=2129.094 | | E(DIHE)=2600.806 E(IMPR)=166.365 E(VDW )=855.561 E(ELEC)=-18011.765 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=58.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-544.651 E(kin)=8685.031 temperature=503.921 | | Etotal =-9229.682 grad(E)=36.625 E(BOND)=2895.585 E(ANGL)=2383.779 | | E(DIHE)=2209.276 E(IMPR)=181.288 E(VDW )=716.128 E(ELEC)=-17719.952 | | E(HARM)=0.000 E(CDIH)=35.327 E(NCS )=0.000 E(NOE )=68.887 | | 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)=-422.264 E(kin)=8624.387 temperature=500.402 | | Etotal =-9046.652 grad(E)=36.689 E(BOND)=2944.290 E(ANGL)=2354.957 | | E(DIHE)=2356.939 E(IMPR)=168.920 E(VDW )=876.742 E(ELEC)=-17825.059 | | E(HARM)=0.000 E(CDIH)=20.922 E(NCS )=0.000 E(NOE )=55.639 | | 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)=77.268 E(kin)=92.585 temperature=5.372 | | Etotal =117.027 grad(E)=0.224 E(BOND)=60.674 E(ANGL)=73.709 | | E(DIHE)=103.004 E(IMPR)=6.704 E(VDW )=85.786 E(ELEC)=101.614 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=12.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1014.248 E(kin)=8712.034 temperature=505.488 | | Etotal =-9726.282 grad(E)=36.223 E(BOND)=2790.698 E(ANGL)=2419.580 | | E(DIHE)=2036.869 E(IMPR)=208.409 E(VDW )=596.041 E(ELEC)=-17876.660 | | E(HARM)=0.000 E(CDIH)=24.719 E(NCS )=0.000 E(NOE )=74.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.830 E(kin)=8676.991 temperature=503.454 | | Etotal =-9493.822 grad(E)=36.217 E(BOND)=2868.617 E(ANGL)=2430.890 | | E(DIHE)=2100.046 E(IMPR)=187.940 E(VDW )=629.209 E(ELEC)=-17801.079 | | E(HARM)=0.000 E(CDIH)=19.251 E(NCS )=0.000 E(NOE )=71.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.386 E(kin)=68.805 temperature=3.992 | | Etotal =124.351 grad(E)=0.352 E(BOND)=60.849 E(ANGL)=48.347 | | E(DIHE)=52.724 E(IMPR)=9.956 E(VDW )=40.724 E(ELEC)=51.808 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-619.547 E(kin)=8650.689 temperature=501.928 | | Etotal =-9270.237 grad(E)=36.453 E(BOND)=2906.453 E(ANGL)=2392.923 | | E(DIHE)=2228.492 E(IMPR)=178.430 E(VDW )=752.975 E(ELEC)=-17813.069 | | E(HARM)=0.000 E(CDIH)=20.086 E(NCS )=0.000 E(NOE )=63.472 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.975 E(kin)=85.702 temperature=4.973 | | Etotal =254.105 grad(E)=0.378 E(BOND)=71.579 E(ANGL)=72.984 | | E(DIHE)=152.294 E(IMPR)=12.747 E(VDW )=140.809 E(ELEC)=81.538 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=12.436 | | 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 564395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1231.578 E(kin)=8673.884 temperature=503.274 | | Etotal =-9905.462 grad(E)=35.993 E(BOND)=2744.569 E(ANGL)=2490.442 | | E(DIHE)=1954.483 E(IMPR)=209.923 E(VDW )=677.377 E(ELEC)=-18107.661 | | E(HARM)=0.000 E(CDIH)=30.651 E(NCS )=0.000 E(NOE )=94.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1124.540 E(kin)=8642.987 temperature=501.481 | | Etotal =-9767.527 grad(E)=35.865 E(BOND)=2821.566 E(ANGL)=2450.262 | | E(DIHE)=2008.745 E(IMPR)=202.842 E(VDW )=643.584 E(ELEC)=-18004.390 | | E(HARM)=0.000 E(CDIH)=19.190 E(NCS )=0.000 E(NOE )=90.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.189 E(kin)=59.568 temperature=3.456 | | Etotal =74.529 grad(E)=0.195 E(BOND)=53.195 E(ANGL)=45.716 | | E(DIHE)=26.230 E(IMPR)=4.183 E(VDW )=35.345 E(ELEC)=70.667 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-787.878 E(kin)=8648.122 temperature=501.779 | | Etotal =-9436.000 grad(E)=36.257 E(BOND)=2878.158 E(ANGL)=2412.036 | | E(DIHE)=2155.243 E(IMPR)=186.567 E(VDW )=716.511 E(ELEC)=-17876.843 | | E(HARM)=0.000 E(CDIH)=19.788 E(NCS )=0.000 E(NOE )=72.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=300.235 E(kin)=78.055 temperature=4.529 | | Etotal =315.995 grad(E)=0.430 E(BOND)=77.202 E(ANGL)=70.558 | | E(DIHE)=162.550 E(IMPR)=15.703 E(VDW )=127.647 E(ELEC)=119.294 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=17.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1599.929 E(kin)=8689.836 temperature=504.200 | | Etotal =-10289.765 grad(E)=35.536 E(BOND)=2760.979 E(ANGL)=2360.116 | | E(DIHE)=1921.880 E(IMPR)=215.707 E(VDW )=652.597 E(ELEC)=-18285.336 | | E(HARM)=0.000 E(CDIH)=20.583 E(NCS )=0.000 E(NOE )=63.708 | | 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)=-1440.370 E(kin)=8664.075 temperature=502.705 | | Etotal =-10104.445 grad(E)=35.494 E(BOND)=2785.375 E(ANGL)=2436.165 | | E(DIHE)=1930.492 E(IMPR)=209.785 E(VDW )=686.423 E(ELEC)=-18247.775 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=71.762 | | 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)=93.778 E(kin)=51.350 temperature=2.979 | | Etotal =100.855 grad(E)=0.265 E(BOND)=44.287 E(ANGL)=49.337 | | E(DIHE)=15.982 E(IMPR)=3.348 E(VDW )=20.702 E(ELEC)=61.114 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-951.001 E(kin)=8652.110 temperature=502.011 | | Etotal =-9603.111 grad(E)=36.066 E(BOND)=2854.962 E(ANGL)=2418.068 | | E(DIHE)=2099.055 E(IMPR)=192.372 E(VDW )=708.989 E(ELEC)=-17969.576 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=72.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=386.822 E(kin)=72.638 temperature=4.215 | | Etotal =401.511 grad(E)=0.515 E(BOND)=81.084 E(ANGL)=66.719 | | E(DIHE)=171.324 E(IMPR)=16.995 E(VDW )=111.791 E(ELEC)=193.404 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=15.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1708.589 E(kin)=8707.002 temperature=505.196 | | Etotal =-10415.591 grad(E)=34.869 E(BOND)=2717.057 E(ANGL)=2349.588 | | E(DIHE)=1923.264 E(IMPR)=218.904 E(VDW )=609.123 E(ELEC)=-18331.930 | | E(HARM)=0.000 E(CDIH)=29.940 E(NCS )=0.000 E(NOE )=68.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1641.917 E(kin)=8629.161 temperature=500.679 | | Etotal =-10271.078 grad(E)=35.279 E(BOND)=2744.252 E(ANGL)=2429.784 | | E(DIHE)=1933.386 E(IMPR)=209.299 E(VDW )=621.331 E(ELEC)=-18311.928 | | E(HARM)=0.000 E(CDIH)=27.718 E(NCS )=0.000 E(NOE )=75.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.633 E(kin)=57.003 temperature=3.307 | | Etotal =69.573 grad(E)=0.291 E(BOND)=48.726 E(ANGL)=36.462 | | E(DIHE)=11.672 E(IMPR)=5.565 E(VDW )=22.874 E(ELEC)=33.599 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=13.475 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1089.184 E(kin)=8647.521 temperature=501.745 | | Etotal =-9736.705 grad(E)=35.909 E(BOND)=2832.820 E(ANGL)=2420.412 | | E(DIHE)=2065.921 E(IMPR)=195.757 E(VDW )=691.458 E(ELEC)=-18038.046 | | E(HARM)=0.000 E(CDIH)=22.082 E(NCS )=0.000 E(NOE )=72.892 | | 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 250 steps ----------------------- | E(kin)+E(total)=443.100 E(kin)=70.393 temperature=4.084 | | Etotal =448.693 grad(E)=0.573 E(BOND)=87.725 E(ANGL)=62.041 | | E(DIHE)=167.034 E(IMPR)=16.825 E(VDW )=106.451 E(ELEC)=221.140 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=14.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1806.367 E(kin)=8630.318 temperature=500.746 | | Etotal =-10436.685 grad(E)=34.894 E(BOND)=2768.757 E(ANGL)=2414.482 | | E(DIHE)=1930.901 E(IMPR)=215.466 E(VDW )=714.549 E(ELEC)=-18576.464 | | E(HARM)=0.000 E(CDIH)=22.610 E(NCS )=0.000 E(NOE )=73.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.846 E(kin)=8627.689 temperature=500.594 | | Etotal =-10389.535 grad(E)=35.186 E(BOND)=2723.690 E(ANGL)=2456.915 | | E(DIHE)=1922.844 E(IMPR)=213.582 E(VDW )=675.181 E(ELEC)=-18470.476 | | E(HARM)=0.000 E(CDIH)=21.739 E(NCS )=0.000 E(NOE )=66.991 | | 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)=34.762 E(kin)=43.178 temperature=2.505 | | Etotal =53.681 grad(E)=0.246 E(BOND)=51.124 E(ANGL)=31.463 | | E(DIHE)=10.895 E(IMPR)=6.703 E(VDW )=28.215 E(ELEC)=59.145 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1201.295 E(kin)=8644.215 temperature=501.553 | | Etotal =-9845.510 grad(E)=35.789 E(BOND)=2814.632 E(ANGL)=2426.496 | | E(DIHE)=2042.075 E(IMPR)=198.728 E(VDW )=688.745 E(ELEC)=-18110.118 | | E(HARM)=0.000 E(CDIH)=22.025 E(NCS )=0.000 E(NOE )=71.908 | | 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 300 steps ----------------------- | E(kin)+E(total)=476.088 E(kin)=67.042 temperature=3.890 | | Etotal =476.911 grad(E)=0.597 E(BOND)=92.210 E(ANGL)=59.646 | | E(DIHE)=161.596 E(IMPR)=16.957 E(VDW )=98.044 E(ELEC)=259.436 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=14.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1954.622 E(kin)=8639.678 temperature=501.289 | | Etotal =-10594.300 grad(E)=34.693 E(BOND)=2696.110 E(ANGL)=2375.579 | | E(DIHE)=1928.593 E(IMPR)=218.102 E(VDW )=762.985 E(ELEC)=-18687.609 | | E(HARM)=0.000 E(CDIH)=23.375 E(NCS )=0.000 E(NOE )=88.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.749 E(kin)=8635.895 temperature=501.070 | | Etotal =-10544.644 grad(E)=35.045 E(BOND)=2717.576 E(ANGL)=2409.520 | | E(DIHE)=1920.217 E(IMPR)=208.707 E(VDW )=719.060 E(ELEC)=-18623.008 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=81.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.508 E(kin)=45.374 temperature=2.633 | | Etotal =51.873 grad(E)=0.207 E(BOND)=46.272 E(ANGL)=38.984 | | E(DIHE)=8.168 E(IMPR)=9.232 E(VDW )=18.707 E(ELEC)=35.373 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=9.483 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1302.360 E(kin)=8643.027 temperature=501.484 | | Etotal =-9945.386 grad(E)=35.682 E(BOND)=2800.766 E(ANGL)=2424.071 | | E(DIHE)=2024.667 E(IMPR)=200.154 E(VDW )=693.076 E(ELEC)=-18183.388 | | E(HARM)=0.000 E(CDIH)=21.938 E(NCS )=0.000 E(NOE )=73.330 | | 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 350 steps ----------------------- | E(kin)+E(total)=505.826 E(kin)=64.461 temperature=3.740 | | Etotal =505.162 grad(E)=0.616 E(BOND)=93.527 E(ANGL)=57.461 | | E(DIHE)=155.597 E(IMPR)=16.457 E(VDW )=91.662 E(ELEC)=300.136 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=14.263 | | 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 602811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2095.329 E(kin)=8572.283 temperature=497.379 | | Etotal =-10667.613 grad(E)=34.989 E(BOND)=2762.085 E(ANGL)=2361.012 | | E(DIHE)=1941.859 E(IMPR)=218.083 E(VDW )=688.398 E(ELEC)=-18743.394 | | E(HARM)=0.000 E(CDIH)=32.492 E(NCS )=0.000 E(NOE )=71.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1977.275 E(kin)=8634.227 temperature=500.973 | | Etotal =-10611.502 grad(E)=34.963 E(BOND)=2716.338 E(ANGL)=2407.852 | | E(DIHE)=1927.798 E(IMPR)=214.268 E(VDW )=716.048 E(ELEC)=-18689.765 | | E(HARM)=0.000 E(CDIH)=23.330 E(NCS )=0.000 E(NOE )=72.629 | | 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)=53.137 E(kin)=44.703 temperature=2.594 | | Etotal =75.922 grad(E)=0.157 E(BOND)=36.761 E(ANGL)=49.125 | | E(DIHE)=7.044 E(IMPR)=5.606 E(VDW )=31.340 E(ELEC)=54.700 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=7.218 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1386.724 E(kin)=8641.927 temperature=501.420 | | Etotal =-10028.651 grad(E)=35.592 E(BOND)=2790.213 E(ANGL)=2422.043 | | E(DIHE)=2012.558 E(IMPR)=201.918 E(VDW )=695.947 E(ELEC)=-18246.685 | | E(HARM)=0.000 E(CDIH)=22.112 E(NCS )=0.000 E(NOE )=73.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=523.500 E(kin)=62.402 temperature=3.621 | | Etotal =522.055 grad(E)=0.626 E(BOND)=92.750 E(ANGL)=56.740 | | E(DIHE)=149.053 E(IMPR)=16.208 E(VDW )=86.788 E(ELEC)=327.477 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=13.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2130.760 E(kin)=8682.407 temperature=503.769 | | Etotal =-10813.167 grad(E)=34.703 E(BOND)=2667.129 E(ANGL)=2385.309 | | E(DIHE)=1910.171 E(IMPR)=196.952 E(VDW )=620.440 E(ELEC)=-18697.959 | | E(HARM)=0.000 E(CDIH)=25.053 E(NCS )=0.000 E(NOE )=79.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.678 E(kin)=8623.787 temperature=500.367 | | Etotal =-10744.465 grad(E)=34.814 E(BOND)=2691.841 E(ANGL)=2362.798 | | E(DIHE)=1929.473 E(IMPR)=200.315 E(VDW )=607.366 E(ELEC)=-18632.154 | | E(HARM)=0.000 E(CDIH)=23.410 E(NCS )=0.000 E(NOE )=72.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.056 E(kin)=50.965 temperature=2.957 | | Etotal =52.862 grad(E)=0.351 E(BOND)=54.560 E(ANGL)=29.045 | | E(DIHE)=8.665 E(IMPR)=7.183 E(VDW )=17.249 E(ELEC)=37.659 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=11.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1468.274 E(kin)=8639.911 temperature=501.303 | | Etotal =-10108.186 grad(E)=35.506 E(BOND)=2779.283 E(ANGL)=2415.460 | | E(DIHE)=2003.326 E(IMPR)=201.740 E(VDW )=686.105 E(ELEC)=-18289.515 | | E(HARM)=0.000 E(CDIH)=22.256 E(NCS )=0.000 E(NOE )=73.159 | | 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 450 steps ----------------------- | E(kin)+E(total)=544.828 E(kin)=61.502 temperature=3.568 | | Etotal =541.457 grad(E)=0.649 E(BOND)=94.516 E(ANGL)=57.464 | | E(DIHE)=142.963 E(IMPR)=15.475 E(VDW )=86.622 E(ELEC)=331.901 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=13.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2038.205 E(kin)=8604.913 temperature=499.272 | | Etotal =-10643.119 grad(E)=35.056 E(BOND)=2720.870 E(ANGL)=2472.832 | | E(DIHE)=1911.926 E(IMPR)=215.523 E(VDW )=625.952 E(ELEC)=-18691.322 | | E(HARM)=0.000 E(CDIH)=18.386 E(NCS )=0.000 E(NOE )=82.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.282 E(kin)=8605.241 temperature=499.291 | | Etotal =-10731.523 grad(E)=34.805 E(BOND)=2691.901 E(ANGL)=2402.445 | | E(DIHE)=1916.635 E(IMPR)=212.678 E(VDW )=592.622 E(ELEC)=-18639.884 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=68.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.877 E(kin)=56.083 temperature=3.254 | | Etotal =79.288 grad(E)=0.357 E(BOND)=43.180 E(ANGL)=48.086 | | E(DIHE)=8.258 E(IMPR)=7.143 E(VDW )=26.884 E(ELEC)=43.944 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1534.075 E(kin)=8636.444 temperature=501.102 | | Etotal =-10170.519 grad(E)=35.436 E(BOND)=2770.544 E(ANGL)=2414.159 | | E(DIHE)=1994.657 E(IMPR)=202.834 E(VDW )=676.756 E(ELEC)=-18324.552 | | E(HARM)=0.000 E(CDIH)=22.367 E(NCS )=0.000 E(NOE )=72.715 | | 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 500 steps ----------------------- | E(kin)+E(total)=553.499 E(kin)=61.862 temperature=3.589 | | Etotal =547.226 grad(E)=0.660 E(BOND)=94.411 E(ANGL)=56.731 | | E(DIHE)=138.122 E(IMPR)=15.212 E(VDW )=87.245 E(ELEC)=332.240 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=12.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2167.428 E(kin)=8619.965 temperature=500.146 | | Etotal =-10787.394 grad(E)=35.028 E(BOND)=2709.372 E(ANGL)=2447.661 | | E(DIHE)=1867.873 E(IMPR)=202.723 E(VDW )=555.580 E(ELEC)=-18663.140 | | E(HARM)=0.000 E(CDIH)=20.956 E(NCS )=0.000 E(NOE )=71.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.630 E(kin)=8634.492 temperature=500.989 | | Etotal =-10717.122 grad(E)=34.882 E(BOND)=2695.625 E(ANGL)=2428.751 | | E(DIHE)=1899.622 E(IMPR)=217.862 E(VDW )=623.933 E(ELEC)=-18685.223 | | E(HARM)=0.000 E(CDIH)=23.009 E(NCS )=0.000 E(NOE )=79.298 | | 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)=46.835 E(kin)=55.810 temperature=3.238 | | Etotal =74.283 grad(E)=0.263 E(BOND)=42.653 E(ANGL)=41.570 | | E(DIHE)=19.291 E(IMPR)=7.351 E(VDW )=30.454 E(ELEC)=26.742 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=9.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1583.944 E(kin)=8636.267 temperature=501.092 | | Etotal =-10220.210 grad(E)=35.385 E(BOND)=2763.734 E(ANGL)=2415.485 | | E(DIHE)=1986.018 E(IMPR)=204.200 E(VDW )=671.954 E(ELEC)=-18357.340 | | E(HARM)=0.000 E(CDIH)=22.425 E(NCS )=0.000 E(NOE )=73.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=550.979 E(kin)=61.339 temperature=3.559 | | Etotal =545.368 grad(E)=0.654 E(BOND)=93.448 E(ANGL)=55.682 | | E(DIHE)=134.624 E(IMPR)=15.295 E(VDW )=85.057 E(ELEC)=333.413 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=12.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2198.340 E(kin)=8665.265 temperature=502.774 | | Etotal =-10863.605 grad(E)=35.066 E(BOND)=2722.174 E(ANGL)=2358.185 | | E(DIHE)=1893.738 E(IMPR)=205.420 E(VDW )=603.008 E(ELEC)=-18736.774 | | E(HARM)=0.000 E(CDIH)=21.900 E(NCS )=0.000 E(NOE )=68.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.583 E(kin)=8622.891 temperature=500.315 | | Etotal =-10766.475 grad(E)=34.879 E(BOND)=2684.428 E(ANGL)=2391.525 | | E(DIHE)=1890.430 E(IMPR)=207.411 E(VDW )=608.531 E(ELEC)=-18646.437 | | E(HARM)=0.000 E(CDIH)=20.356 E(NCS )=0.000 E(NOE )=77.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.573 E(kin)=53.647 temperature=3.113 | | Etotal =72.504 grad(E)=0.247 E(BOND)=32.000 E(ANGL)=44.630 | | E(DIHE)=11.271 E(IMPR)=3.653 E(VDW )=34.869 E(ELEC)=30.378 | | E(HARM)=0.000 E(CDIH)=4.909 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1630.580 E(kin)=8635.152 temperature=501.027 | | Etotal =-10265.732 grad(E)=35.343 E(BOND)=2757.125 E(ANGL)=2413.489 | | E(DIHE)=1978.052 E(IMPR)=204.467 E(VDW )=666.669 E(ELEC)=-18381.431 | | E(HARM)=0.000 E(CDIH)=22.253 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=549.910 E(kin)=60.848 temperature=3.531 | | Etotal =543.943 grad(E)=0.646 E(BOND)=92.577 E(ANGL)=55.245 | | E(DIHE)=131.613 E(IMPR)=14.709 E(VDW )=83.907 E(ELEC)=329.184 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=12.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2282.421 E(kin)=8668.320 temperature=502.951 | | Etotal =-10950.741 grad(E)=34.683 E(BOND)=2707.279 E(ANGL)=2434.178 | | E(DIHE)=1932.260 E(IMPR)=230.444 E(VDW )=608.040 E(ELEC)=-18984.025 | | E(HARM)=0.000 E(CDIH)=27.573 E(NCS )=0.000 E(NOE )=93.509 | | 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)=-2291.521 E(kin)=8627.038 temperature=500.556 | | Etotal =-10918.560 grad(E)=34.696 E(BOND)=2665.703 E(ANGL)=2398.440 | | E(DIHE)=1927.282 E(IMPR)=219.357 E(VDW )=611.608 E(ELEC)=-18844.101 | | E(HARM)=0.000 E(CDIH)=22.627 E(NCS )=0.000 E(NOE )=80.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.592 E(kin)=55.287 temperature=3.208 | | Etotal =62.796 grad(E)=0.229 E(BOND)=36.192 E(ANGL)=49.476 | | E(DIHE)=17.738 E(IMPR)=10.212 E(VDW )=15.766 E(ELEC)=58.852 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1681.422 E(kin)=8634.528 temperature=500.991 | | Etotal =-10315.950 grad(E)=35.294 E(BOND)=2750.092 E(ANGL)=2412.331 | | E(DIHE)=1974.147 E(IMPR)=205.613 E(VDW )=662.434 E(ELEC)=-18417.021 | | E(HARM)=0.000 E(CDIH)=22.281 E(NCS )=0.000 E(NOE )=74.173 | | 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 650 steps ----------------------- | E(kin)+E(total)=557.068 E(kin)=60.477 temperature=3.509 | | Etotal =551.071 grad(E)=0.647 E(BOND)=92.766 E(ANGL)=54.969 | | E(DIHE)=127.266 E(IMPR)=14.949 E(VDW )=82.056 E(ELEC)=339.842 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=12.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2543.714 E(kin)=8668.258 temperature=502.948 | | Etotal =-11211.972 grad(E)=34.275 E(BOND)=2612.935 E(ANGL)=2348.237 | | E(DIHE)=1894.554 E(IMPR)=216.238 E(VDW )=564.862 E(ELEC)=-18946.375 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=82.408 | | 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)=-2441.662 E(kin)=8649.868 temperature=501.881 | | Etotal =-11091.530 grad(E)=34.524 E(BOND)=2643.789 E(ANGL)=2400.975 | | E(DIHE)=1918.250 E(IMPR)=218.543 E(VDW )=612.456 E(ELEC)=-18989.012 | | E(HARM)=0.000 E(CDIH)=22.298 E(NCS )=0.000 E(NOE )=81.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.693 E(kin)=49.701 temperature=2.884 | | Etotal =87.537 grad(E)=0.200 E(BOND)=45.385 E(ANGL)=54.800 | | E(DIHE)=10.891 E(IMPR)=4.556 E(VDW )=29.614 E(ELEC)=24.987 | | E(HARM)=0.000 E(CDIH)=5.340 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1735.725 E(kin)=8635.624 temperature=501.054 | | Etotal =-10371.349 grad(E)=35.239 E(BOND)=2742.499 E(ANGL)=2411.520 | | E(DIHE)=1970.154 E(IMPR)=206.536 E(VDW )=658.864 E(ELEC)=-18457.878 | | E(HARM)=0.000 E(CDIH)=22.283 E(NCS )=0.000 E(NOE )=74.673 | | 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 700 steps ----------------------- | E(kin)+E(total)=571.834 E(kin)=59.902 temperature=3.476 | | Etotal =567.831 grad(E)=0.657 E(BOND)=94.273 E(ANGL)=55.035 | | E(DIHE)=123.513 E(IMPR)=14.835 E(VDW )=80.502 E(ELEC)=359.149 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=12.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2496.328 E(kin)=8520.853 temperature=494.395 | | Etotal =-11017.181 grad(E)=34.714 E(BOND)=2660.877 E(ANGL)=2399.336 | | E(DIHE)=1904.018 E(IMPR)=216.512 E(VDW )=625.903 E(ELEC)=-18927.154 | | E(HARM)=0.000 E(CDIH)=27.117 E(NCS )=0.000 E(NOE )=76.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.894 E(kin)=8607.988 temperature=499.451 | | Etotal =-11140.882 grad(E)=34.405 E(BOND)=2622.122 E(ANGL)=2330.747 | | E(DIHE)=1904.667 E(IMPR)=212.343 E(VDW )=571.468 E(ELEC)=-18879.466 | | E(HARM)=0.000 E(CDIH)=23.197 E(NCS )=0.000 E(NOE )=74.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.706 E(kin)=40.786 temperature=2.367 | | Etotal =44.528 grad(E)=0.157 E(BOND)=48.103 E(ANGL)=37.930 | | E(DIHE)=6.071 E(IMPR)=3.602 E(VDW )=37.248 E(ELEC)=49.127 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=8.865 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1788.869 E(kin)=8633.781 temperature=500.947 | | Etotal =-10422.651 grad(E)=35.183 E(BOND)=2734.474 E(ANGL)=2406.135 | | E(DIHE)=1965.788 E(IMPR)=206.923 E(VDW )=653.037 E(ELEC)=-18485.984 | | E(HARM)=0.000 E(CDIH)=22.344 E(NCS )=0.000 E(NOE )=74.631 | | 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 750 steps ----------------------- | E(kin)+E(total)=587.159 E(kin)=59.224 temperature=3.436 | | Etotal =581.305 grad(E)=0.669 E(BOND)=96.700 E(ANGL)=57.695 | | E(DIHE)=120.448 E(IMPR)=14.435 E(VDW )=81.341 E(ELEC)=362.779 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=12.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2386.377 E(kin)=8597.238 temperature=498.827 | | Etotal =-10983.615 grad(E)=34.510 E(BOND)=2599.546 E(ANGL)=2445.917 | | E(DIHE)=1910.609 E(IMPR)=218.564 E(VDW )=520.849 E(ELEC)=-18779.248 | | E(HARM)=0.000 E(CDIH)=23.214 E(NCS )=0.000 E(NOE )=76.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2411.824 E(kin)=8604.937 temperature=499.274 | | Etotal =-11016.761 grad(E)=34.483 E(BOND)=2634.580 E(ANGL)=2380.638 | | E(DIHE)=1921.168 E(IMPR)=219.301 E(VDW )=529.699 E(ELEC)=-18800.286 | | E(HARM)=0.000 E(CDIH)=20.446 E(NCS )=0.000 E(NOE )=77.694 | | 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)=28.641 E(kin)=44.574 temperature=2.586 | | Etotal =44.221 grad(E)=0.168 E(BOND)=47.090 E(ANGL)=36.189 | | E(DIHE)=9.717 E(IMPR)=4.206 E(VDW )=31.976 E(ELEC)=35.107 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1827.804 E(kin)=8631.979 temperature=500.843 | | Etotal =-10459.783 grad(E)=35.139 E(BOND)=2728.231 E(ANGL)=2404.541 | | E(DIHE)=1962.999 E(IMPR)=207.697 E(VDW )=645.329 E(ELEC)=-18505.628 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=74.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=588.216 E(kin)=58.832 temperature=3.414 | | Etotal =581.034 grad(E)=0.671 E(BOND)=97.415 E(ANGL)=56.927 | | E(DIHE)=117.148 E(IMPR)=14.333 E(VDW )=84.605 E(ELEC)=359.512 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=11.725 | | 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 670633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2568.664 E(kin)=8617.906 temperature=500.026 | | Etotal =-11186.571 grad(E)=34.260 E(BOND)=2608.487 E(ANGL)=2350.047 | | E(DIHE)=1924.413 E(IMPR)=225.257 E(VDW )=460.721 E(ELEC)=-18868.023 | | E(HARM)=0.000 E(CDIH)=29.902 E(NCS )=0.000 E(NOE )=82.626 | | 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)=-2448.627 E(kin)=8640.434 temperature=501.333 | | Etotal =-11089.061 grad(E)=34.512 E(BOND)=2638.962 E(ANGL)=2396.165 | | E(DIHE)=1916.258 E(IMPR)=216.311 E(VDW )=537.931 E(ELEC)=-18900.685 | | E(HARM)=0.000 E(CDIH)=25.443 E(NCS )=0.000 E(NOE )=80.554 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.424 E(kin)=47.635 temperature=2.764 | | Etotal =96.221 grad(E)=0.241 E(BOND)=42.277 E(ANGL)=37.635 | | E(DIHE)=6.588 E(IMPR)=6.604 E(VDW )=64.221 E(ELEC)=60.291 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=5.893 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1864.323 E(kin)=8632.476 temperature=500.872 | | Etotal =-10496.799 grad(E)=35.102 E(BOND)=2722.980 E(ANGL)=2404.049 | | E(DIHE)=1960.250 E(IMPR)=208.204 E(VDW )=639.011 E(ELEC)=-18528.866 | | E(HARM)=0.000 E(CDIH)=22.414 E(NCS )=0.000 E(NOE )=75.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=589.376 E(kin)=58.267 temperature=3.381 | | Etotal =583.275 grad(E)=0.670 E(BOND)=97.354 E(ANGL)=56.011 | | E(DIHE)=114.192 E(IMPR)=14.143 E(VDW )=87.282 E(ELEC)=361.248 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=11.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2594.708 E(kin)=8764.413 temperature=508.527 | | Etotal =-11359.121 grad(E)=34.409 E(BOND)=2607.896 E(ANGL)=2377.402 | | E(DIHE)=1900.262 E(IMPR)=201.160 E(VDW )=481.521 E(ELEC)=-19010.289 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=68.742 | | 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)=-2565.610 E(kin)=8624.694 temperature=500.420 | | Etotal =-11190.305 grad(E)=34.565 E(BOND)=2650.989 E(ANGL)=2379.084 | | E(DIHE)=1896.355 E(IMPR)=213.646 E(VDW )=517.174 E(ELEC)=-18944.046 | | E(HARM)=0.000 E(CDIH)=21.518 E(NCS )=0.000 E(NOE )=74.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.376 E(kin)=43.961 temperature=2.551 | | Etotal =47.884 grad(E)=0.170 E(BOND)=45.625 E(ANGL)=48.558 | | E(DIHE)=9.202 E(IMPR)=6.107 E(VDW )=28.633 E(ELEC)=60.593 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1903.284 E(kin)=8632.044 temperature=500.847 | | Etotal =-10535.327 grad(E)=35.073 E(BOND)=2718.980 E(ANGL)=2402.662 | | E(DIHE)=1956.700 E(IMPR)=208.506 E(VDW )=632.242 E(ELEC)=-18551.932 | | E(HARM)=0.000 E(CDIH)=22.364 E(NCS )=0.000 E(NOE )=75.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=594.883 E(kin)=57.593 temperature=3.342 | | Etotal =588.788 grad(E)=0.664 E(BOND)=96.638 E(ANGL)=55.916 | | E(DIHE)=111.957 E(IMPR)=13.876 E(VDW )=89.551 E(ELEC)=364.003 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=11.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2534.441 E(kin)=8568.431 temperature=497.156 | | Etotal =-11102.872 grad(E)=34.859 E(BOND)=2676.989 E(ANGL)=2400.549 | | E(DIHE)=1874.436 E(IMPR)=207.379 E(VDW )=584.332 E(ELEC)=-18951.774 | | E(HARM)=0.000 E(CDIH)=25.342 E(NCS )=0.000 E(NOE )=79.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.868 E(kin)=8606.017 temperature=499.336 | | Etotal =-11201.885 grad(E)=34.535 E(BOND)=2643.294 E(ANGL)=2337.093 | | E(DIHE)=1900.597 E(IMPR)=203.455 E(VDW )=536.670 E(ELEC)=-18919.665 | | E(HARM)=0.000 E(CDIH)=21.267 E(NCS )=0.000 E(NOE )=75.405 | | 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)=54.860 E(kin)=54.212 temperature=3.145 | | Etotal =76.944 grad(E)=0.285 E(BOND)=46.148 E(ANGL)=30.847 | | E(DIHE)=11.703 E(IMPR)=3.519 E(VDW )=39.740 E(ELEC)=34.658 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=6.229 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1939.735 E(kin)=8630.674 temperature=500.767 | | Etotal =-10570.409 grad(E)=35.044 E(BOND)=2714.997 E(ANGL)=2399.211 | | E(DIHE)=1953.747 E(IMPR)=208.240 E(VDW )=627.212 E(ELEC)=-18571.286 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=75.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=599.446 E(kin)=57.713 temperature=3.349 | | Etotal =592.360 grad(E)=0.660 E(BOND)=96.151 E(ANGL)=56.803 | | E(DIHE)=109.721 E(IMPR)=13.577 E(VDW )=90.199 E(ELEC)=363.773 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=11.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2616.949 E(kin)=8554.647 temperature=496.356 | | Etotal =-11171.596 grad(E)=34.873 E(BOND)=2612.119 E(ANGL)=2454.242 | | E(DIHE)=1839.999 E(IMPR)=215.320 E(VDW )=507.495 E(ELEC)=-18892.985 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=73.673 | | 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)=-2544.871 E(kin)=8627.701 temperature=500.595 | | Etotal =-11172.572 grad(E)=34.581 E(BOND)=2642.318 E(ANGL)=2392.363 | | E(DIHE)=1881.636 E(IMPR)=204.837 E(VDW )=519.661 E(ELEC)=-18913.833 | | E(HARM)=0.000 E(CDIH)=23.386 E(NCS )=0.000 E(NOE )=77.058 | | 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)=39.310 E(kin)=47.408 temperature=2.751 | | Etotal =63.381 grad(E)=0.255 E(BOND)=38.387 E(ANGL)=28.680 | | E(DIHE)=15.844 E(IMPR)=6.653 E(VDW )=24.990 E(ELEC)=25.991 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=4.734 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1969.992 E(kin)=8630.525 temperature=500.758 | | Etotal =-10600.517 grad(E)=35.021 E(BOND)=2711.363 E(ANGL)=2398.868 | | E(DIHE)=1950.142 E(IMPR)=208.070 E(VDW )=621.835 E(ELEC)=-18588.413 | | E(HARM)=0.000 E(CDIH)=22.361 E(NCS )=0.000 E(NOE )=75.258 | | 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 1000 steps ----------------------- | E(kin)+E(total)=599.033 E(kin)=57.246 temperature=3.322 | | Etotal =592.258 grad(E)=0.654 E(BOND)=95.433 E(ANGL)=55.754 | | E(DIHE)=108.150 E(IMPR)=13.337 E(VDW )=91.158 E(ELEC)=362.383 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=10.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2528.771 E(kin)=8656.759 temperature=502.281 | | Etotal =-11185.530 grad(E)=34.752 E(BOND)=2668.030 E(ANGL)=2379.024 | | E(DIHE)=1886.265 E(IMPR)=226.101 E(VDW )=415.369 E(ELEC)=-18873.908 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=92.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.136 E(kin)=8608.969 temperature=499.508 | | Etotal =-11201.105 grad(E)=34.552 E(BOND)=2642.868 E(ANGL)=2390.853 | | E(DIHE)=1863.161 E(IMPR)=216.811 E(VDW )=372.053 E(ELEC)=-18793.621 | | E(HARM)=0.000 E(CDIH)=24.050 E(NCS )=0.000 E(NOE )=82.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.184 E(kin)=48.700 temperature=2.826 | | Etotal =56.818 grad(E)=0.246 E(BOND)=37.607 E(ANGL)=41.502 | | E(DIHE)=17.457 E(IMPR)=7.742 E(VDW )=57.582 E(ELEC)=66.380 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1999.618 E(kin)=8629.499 temperature=500.699 | | Etotal =-10629.117 grad(E)=34.999 E(BOND)=2708.101 E(ANGL)=2398.487 | | E(DIHE)=1946.000 E(IMPR)=208.486 E(VDW )=609.940 E(ELEC)=-18598.185 | | E(HARM)=0.000 E(CDIH)=22.441 E(NCS )=0.000 E(NOE )=75.613 | | 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 1050 steps ----------------------- | E(kin)+E(total)=599.460 E(kin)=57.053 temperature=3.310 | | Etotal =592.097 grad(E)=0.648 E(BOND)=94.625 E(ANGL)=55.186 | | E(DIHE)=107.224 E(IMPR)=13.256 E(VDW )=104.410 E(ELEC)=356.634 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=10.777 | | 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 685229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2557.859 E(kin)=8585.929 temperature=498.171 | | Etotal =-11143.788 grad(E)=34.684 E(BOND)=2663.887 E(ANGL)=2380.697 | | E(DIHE)=1903.404 E(IMPR)=198.277 E(VDW )=553.233 E(ELEC)=-18930.691 | | E(HARM)=0.000 E(CDIH)=17.717 E(NCS )=0.000 E(NOE )=69.687 | | 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)=-2570.086 E(kin)=8620.350 temperature=500.168 | | Etotal =-11190.436 grad(E)=34.500 E(BOND)=2642.573 E(ANGL)=2411.354 | | E(DIHE)=1893.515 E(IMPR)=217.058 E(VDW )=461.774 E(ELEC)=-18914.277 | | E(HARM)=0.000 E(CDIH)=23.999 E(NCS )=0.000 E(NOE )=73.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.592 E(kin)=45.329 temperature=2.630 | | Etotal =50.235 grad(E)=0.281 E(BOND)=40.348 E(ANGL)=33.576 | | E(DIHE)=5.268 E(IMPR)=9.270 E(VDW )=75.149 E(ELEC)=55.634 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=9.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2025.548 E(kin)=8629.083 temperature=500.675 | | Etotal =-10654.631 grad(E)=34.976 E(BOND)=2705.123 E(ANGL)=2399.072 | | E(DIHE)=1943.614 E(IMPR)=208.876 E(VDW )=603.206 E(ELEC)=-18612.553 | | E(HARM)=0.000 E(CDIH)=22.512 E(NCS )=0.000 E(NOE )=75.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=597.638 E(kin)=56.605 temperature=3.284 | | Etotal =590.279 grad(E)=0.644 E(BOND)=93.846 E(ANGL)=54.456 | | E(DIHE)=105.334 E(IMPR)=13.222 E(VDW )=107.774 E(ELEC)=354.799 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=10.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2640.999 E(kin)=8661.745 temperature=502.570 | | Etotal =-11302.744 grad(E)=34.235 E(BOND)=2619.978 E(ANGL)=2349.131 | | E(DIHE)=1864.780 E(IMPR)=201.306 E(VDW )=380.523 E(ELEC)=-18803.507 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=66.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.343 E(kin)=8626.679 temperature=500.535 | | Etotal =-11242.023 grad(E)=34.471 E(BOND)=2630.936 E(ANGL)=2374.581 | | E(DIHE)=1880.226 E(IMPR)=205.507 E(VDW )=433.822 E(ELEC)=-18859.209 | | E(HARM)=0.000 E(CDIH)=21.580 E(NCS )=0.000 E(NOE )=70.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.541 E(kin)=54.425 temperature=3.158 | | Etotal =70.849 grad(E)=0.293 E(BOND)=45.057 E(ANGL)=33.472 | | E(DIHE)=19.948 E(IMPR)=4.100 E(VDW )=61.458 E(ELEC)=74.796 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=6.905 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2051.192 E(kin)=8628.978 temperature=500.669 | | Etotal =-10680.170 grad(E)=34.954 E(BOND)=2701.897 E(ANGL)=2398.007 | | E(DIHE)=1940.858 E(IMPR)=208.729 E(VDW )=595.841 E(ELEC)=-18623.277 | | E(HARM)=0.000 E(CDIH)=22.471 E(NCS )=0.000 E(NOE )=75.303 | | 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 1150 steps ----------------------- | E(kin)+E(total)=596.845 E(kin)=56.514 temperature=3.279 | | Etotal =589.786 grad(E)=0.642 E(BOND)=93.495 E(ANGL)=53.946 | | E(DIHE)=103.910 E(IMPR)=12.978 E(VDW )=111.658 E(ELEC)=350.974 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=10.652 | | 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 686431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2666.603 E(kin)=8525.800 temperature=494.682 | | Etotal =-11192.403 grad(E)=34.591 E(BOND)=2670.117 E(ANGL)=2396.553 | | E(DIHE)=1881.401 E(IMPR)=212.084 E(VDW )=444.568 E(ELEC)=-18899.664 | | E(HARM)=0.000 E(CDIH)=28.292 E(NCS )=0.000 E(NOE )=74.247 | | 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)=-2702.692 E(kin)=8619.681 temperature=500.129 | | Etotal =-11322.373 grad(E)=34.386 E(BOND)=2618.027 E(ANGL)=2351.147 | | E(DIHE)=1886.093 E(IMPR)=209.315 E(VDW )=395.028 E(ELEC)=-18881.394 | | E(HARM)=0.000 E(CDIH)=21.897 E(NCS )=0.000 E(NOE )=77.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.369 E(kin)=67.348 temperature=3.908 | | Etotal =76.630 grad(E)=0.354 E(BOND)=46.645 E(ANGL)=44.578 | | E(DIHE)=10.078 E(IMPR)=8.976 E(VDW )=19.941 E(ELEC)=33.622 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=13.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2078.338 E(kin)=8628.591 temperature=500.646 | | Etotal =-10706.928 grad(E)=34.930 E(BOND)=2698.402 E(ANGL)=2396.054 | | E(DIHE)=1938.576 E(IMPR)=208.754 E(VDW )=587.474 E(ELEC)=-18634.032 | | E(HARM)=0.000 E(CDIH)=22.448 E(NCS )=0.000 E(NOE )=75.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=598.678 E(kin)=57.037 temperature=3.309 | | Etotal =591.664 grad(E)=0.642 E(BOND)=93.534 E(ANGL)=54.400 | | E(DIHE)=102.329 E(IMPR)=12.837 E(VDW )=116.511 E(ELEC)=347.502 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=10.809 | | 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 686228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2638.037 E(kin)=8574.837 temperature=497.527 | | Etotal =-11212.874 grad(E)=34.515 E(BOND)=2601.186 E(ANGL)=2332.392 | | E(DIHE)=1898.512 E(IMPR)=214.643 E(VDW )=317.224 E(ELEC)=-18659.913 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=65.756 | | 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)=-2615.240 E(kin)=8614.610 temperature=499.835 | | Etotal =-11229.850 grad(E)=34.474 E(BOND)=2625.369 E(ANGL)=2351.165 | | E(DIHE)=1877.531 E(IMPR)=206.504 E(VDW )=378.166 E(ELEC)=-18758.386 | | E(HARM)=0.000 E(CDIH)=23.119 E(NCS )=0.000 E(NOE )=66.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.269 E(kin)=52.978 temperature=3.074 | | Etotal =56.433 grad(E)=0.252 E(BOND)=46.198 E(ANGL)=57.484 | | E(DIHE)=7.871 E(IMPR)=7.199 E(VDW )=83.889 E(ELEC)=111.649 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=7.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2099.814 E(kin)=8628.032 temperature=500.614 | | Etotal =-10727.845 grad(E)=34.912 E(BOND)=2695.481 E(ANGL)=2394.259 | | E(DIHE)=1936.135 E(IMPR)=208.664 E(VDW )=579.102 E(ELEC)=-18639.006 | | E(HARM)=0.000 E(CDIH)=22.474 E(NCS )=0.000 E(NOE )=75.047 | | 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 1250 steps ----------------------- | E(kin)+E(total)=595.974 E(kin)=56.946 temperature=3.304 | | Etotal =588.805 grad(E)=0.638 E(BOND)=93.214 E(ANGL)=55.232 | | E(DIHE)=100.985 E(IMPR)=12.667 E(VDW )=122.457 E(ELEC)=342.081 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2499.872 E(kin)=8544.577 temperature=495.772 | | Etotal =-11044.449 grad(E)=35.000 E(BOND)=2684.925 E(ANGL)=2331.743 | | E(DIHE)=1875.050 E(IMPR)=188.520 E(VDW )=371.606 E(ELEC)=-18611.261 | | E(HARM)=0.000 E(CDIH)=18.688 E(NCS )=0.000 E(NOE )=96.281 | | 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)=-2558.034 E(kin)=8601.136 temperature=499.053 | | Etotal =-11159.170 grad(E)=34.532 E(BOND)=2626.403 E(ANGL)=2333.394 | | E(DIHE)=1885.132 E(IMPR)=201.724 E(VDW )=346.726 E(ELEC)=-18652.713 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=79.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.995 E(kin)=43.678 temperature=2.534 | | Etotal =61.437 grad(E)=0.267 E(BOND)=34.834 E(ANGL)=40.936 | | E(DIHE)=8.771 E(IMPR)=9.658 E(VDW )=31.288 E(ELEC)=33.588 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=10.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2117.437 E(kin)=8626.997 temperature=500.554 | | Etotal =-10744.435 grad(E)=34.898 E(BOND)=2692.824 E(ANGL)=2391.918 | | E(DIHE)=1934.173 E(IMPR)=208.397 E(VDW )=570.164 E(ELEC)=-18639.533 | | E(HARM)=0.000 E(CDIH)=22.390 E(NCS )=0.000 E(NOE )=75.233 | | 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 1300 steps ----------------------- | E(kin)+E(total)=591.079 E(kin)=56.730 temperature=3.292 | | Etotal =583.423 grad(E)=0.632 E(BOND)=92.617 E(ANGL)=55.988 | | E(DIHE)=99.524 E(IMPR)=12.636 E(VDW )=128.271 E(ELEC)=335.513 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=10.879 | | 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 684654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2587.847 E(kin)=8574.461 temperature=497.506 | | Etotal =-11162.309 grad(E)=34.459 E(BOND)=2608.533 E(ANGL)=2361.804 | | E(DIHE)=1853.342 E(IMPR)=206.089 E(VDW )=458.309 E(ELEC)=-18736.276 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=70.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.078 E(kin)=8627.563 temperature=500.587 | | Etotal =-11190.641 grad(E)=34.542 E(BOND)=2624.205 E(ANGL)=2363.278 | | E(DIHE)=1842.298 E(IMPR)=201.356 E(VDW )=378.387 E(ELEC)=-18700.330 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=79.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.608 E(kin)=48.482 temperature=2.813 | | Etotal =72.423 grad(E)=0.221 E(BOND)=45.142 E(ANGL)=31.101 | | E(DIHE)=7.790 E(IMPR)=6.470 E(VDW )=41.601 E(ELEC)=79.333 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2133.943 E(kin)=8627.018 temperature=500.555 | | Etotal =-10760.961 grad(E)=34.884 E(BOND)=2690.283 E(ANGL)=2390.857 | | E(DIHE)=1930.770 E(IMPR)=208.136 E(VDW )=563.061 E(ELEC)=-18641.785 | | E(HARM)=0.000 E(CDIH)=22.322 E(NCS )=0.000 E(NOE )=75.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=586.227 E(kin)=56.446 temperature=3.275 | | Etotal =578.853 grad(E)=0.625 E(BOND)=92.215 E(ANGL)=55.531 | | E(DIHE)=99.204 E(IMPR)=12.532 E(VDW )=131.225 E(ELEC)=329.795 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=10.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2449.817 E(kin)=8680.172 temperature=503.639 | | Etotal =-11129.988 grad(E)=35.055 E(BOND)=2672.805 E(ANGL)=2342.190 | | E(DIHE)=1840.477 E(IMPR)=199.138 E(VDW )=285.325 E(ELEC)=-18551.478 | | E(HARM)=0.000 E(CDIH)=20.859 E(NCS )=0.000 E(NOE )=60.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.531 E(kin)=8605.651 temperature=499.315 | | Etotal =-11055.182 grad(E)=34.710 E(BOND)=2647.254 E(ANGL)=2350.605 | | E(DIHE)=1860.899 E(IMPR)=198.399 E(VDW )=359.258 E(ELEC)=-18555.987 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=66.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.145 E(kin)=55.007 temperature=3.192 | | Etotal =64.050 grad(E)=0.269 E(BOND)=36.590 E(ANGL)=23.104 | | E(DIHE)=10.337 E(IMPR)=7.716 E(VDW )=55.582 E(ELEC)=89.229 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=4.528 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2145.214 E(kin)=8626.255 temperature=500.511 | | Etotal =-10771.469 grad(E)=34.878 E(BOND)=2688.746 E(ANGL)=2389.419 | | E(DIHE)=1928.275 E(IMPR)=207.788 E(VDW )=555.783 E(ELEC)=-18638.721 | | E(HARM)=0.000 E(CDIH)=22.148 E(NCS )=0.000 E(NOE )=75.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=578.743 E(kin)=56.534 temperature=3.280 | | Etotal =571.167 grad(E)=0.617 E(BOND)=91.167 E(ANGL)=55.212 | | E(DIHE)=98.295 E(IMPR)=12.524 E(VDW )=134.706 E(ELEC)=324.682 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=10.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2462.626 E(kin)=8524.577 temperature=494.611 | | Etotal =-10987.203 grad(E)=35.140 E(BOND)=2680.636 E(ANGL)=2439.569 | | E(DIHE)=1868.683 E(IMPR)=189.008 E(VDW )=252.900 E(ELEC)=-18505.421 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=73.519 | | 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)=-2514.645 E(kin)=8614.047 temperature=499.802 | | Etotal =-11128.692 grad(E)=34.645 E(BOND)=2636.951 E(ANGL)=2350.017 | | E(DIHE)=1867.748 E(IMPR)=192.111 E(VDW )=268.448 E(ELEC)=-18535.352 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=75.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.745 E(kin)=60.913 temperature=3.534 | | Etotal =67.543 grad(E)=0.244 E(BOND)=39.862 E(ANGL)=53.120 | | E(DIHE)=11.868 E(IMPR)=6.596 E(VDW )=23.122 E(ELEC)=28.984 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2157.953 E(kin)=8625.834 temperature=500.486 | | Etotal =-10783.787 grad(E)=34.870 E(BOND)=2686.960 E(ANGL)=2388.061 | | E(DIHE)=1926.188 E(IMPR)=207.248 E(VDW )=545.874 E(ELEC)=-18635.156 | | E(HARM)=0.000 E(CDIH)=21.935 E(NCS )=0.000 E(NOE )=75.104 | | 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 1450 steps ----------------------- | E(kin)+E(total)=572.697 E(kin)=56.735 temperature=3.292 | | Etotal =565.145 grad(E)=0.609 E(BOND)=90.382 E(ANGL)=55.608 | | E(DIHE)=97.240 E(IMPR)=12.693 E(VDW )=142.433 E(ELEC)=319.637 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=10.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2440.051 E(kin)=8592.417 temperature=498.547 | | Etotal =-11032.469 grad(E)=35.169 E(BOND)=2678.403 E(ANGL)=2457.432 | | E(DIHE)=1879.396 E(IMPR)=191.577 E(VDW )=384.843 E(ELEC)=-18707.320 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=62.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.747 E(kin)=8616.996 temperature=499.973 | | Etotal =-11090.744 grad(E)=34.719 E(BOND)=2651.666 E(ANGL)=2391.380 | | E(DIHE)=1859.931 E(IMPR)=189.585 E(VDW )=330.370 E(ELEC)=-18602.803 | | E(HARM)=0.000 E(CDIH)=19.436 E(NCS )=0.000 E(NOE )=69.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.965 E(kin)=53.904 temperature=3.128 | | Etotal =59.430 grad(E)=0.309 E(BOND)=37.375 E(ANGL)=38.104 | | E(DIHE)=11.570 E(IMPR)=6.858 E(VDW )=69.959 E(ELEC)=65.382 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2168.479 E(kin)=8625.539 temperature=500.469 | | Etotal =-10794.019 grad(E)=34.865 E(BOND)=2685.784 E(ANGL)=2388.171 | | E(DIHE)=1923.979 E(IMPR)=206.659 E(VDW )=538.691 E(ELEC)=-18634.078 | | E(HARM)=0.000 E(CDIH)=21.852 E(NCS )=0.000 E(NOE )=74.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=565.944 E(kin)=56.665 temperature=3.288 | | Etotal =558.477 grad(E)=0.602 E(BOND)=89.350 E(ANGL)=55.118 | | E(DIHE)=96.365 E(IMPR)=12.937 E(VDW )=145.844 E(ELEC)=314.545 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2443.156 E(kin)=8607.379 temperature=499.415 | | Etotal =-11050.536 grad(E)=35.026 E(BOND)=2697.834 E(ANGL)=2310.671 | | E(DIHE)=1872.357 E(IMPR)=202.414 E(VDW )=340.915 E(ELEC)=-18570.106 | | E(HARM)=0.000 E(CDIH)=19.203 E(NCS )=0.000 E(NOE )=76.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2539.095 E(kin)=8618.213 temperature=500.044 | | Etotal =-11157.308 grad(E)=34.642 E(BOND)=2636.728 E(ANGL)=2358.716 | | E(DIHE)=1875.466 E(IMPR)=191.644 E(VDW )=407.942 E(ELEC)=-18719.560 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=73.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.586 E(kin)=69.938 temperature=4.058 | | Etotal =81.244 grad(E)=0.246 E(BOND)=33.339 E(ANGL)=53.349 | | E(DIHE)=4.951 E(IMPR)=4.501 E(VDW )=47.796 E(ELEC)=101.657 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2180.435 E(kin)=8625.303 temperature=500.455 | | Etotal =-10805.738 grad(E)=34.858 E(BOND)=2684.201 E(ANGL)=2387.221 | | E(DIHE)=1922.414 E(IMPR)=206.175 E(VDW )=534.473 E(ELEC)=-18636.835 | | E(HARM)=0.000 E(CDIH)=21.720 E(NCS )=0.000 E(NOE )=74.894 | | 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 1550 steps ----------------------- | E(kin)+E(total)=560.664 E(kin)=57.156 temperature=3.316 | | Etotal =553.325 grad(E)=0.595 E(BOND)=88.526 E(ANGL)=55.307 | | E(DIHE)=95.189 E(IMPR)=13.025 E(VDW )=145.574 E(ELEC)=310.336 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=10.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2472.483 E(kin)=8565.712 temperature=496.998 | | Etotal =-11038.195 grad(E)=35.104 E(BOND)=2666.275 E(ANGL)=2358.416 | | E(DIHE)=1846.962 E(IMPR)=189.036 E(VDW )=270.731 E(ELEC)=-18469.795 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=80.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2452.096 E(kin)=8620.235 temperature=500.161 | | Etotal =-11072.331 grad(E)=34.836 E(BOND)=2642.559 E(ANGL)=2386.705 | | E(DIHE)=1851.547 E(IMPR)=191.133 E(VDW )=322.149 E(ELEC)=-18567.945 | | E(HARM)=0.000 E(CDIH)=24.380 E(NCS )=0.000 E(NOE )=77.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.680 E(kin)=44.449 temperature=2.579 | | Etotal =55.428 grad(E)=0.279 E(BOND)=37.472 E(ANGL)=30.672 | | E(DIHE)=16.542 E(IMPR)=13.800 E(VDW )=24.669 E(ELEC)=40.490 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2188.924 E(kin)=8625.145 temperature=500.446 | | Etotal =-10814.069 grad(E)=34.857 E(BOND)=2682.900 E(ANGL)=2387.205 | | E(DIHE)=1920.200 E(IMPR)=205.705 E(VDW )=527.838 E(ELEC)=-18634.683 | | E(HARM)=0.000 E(CDIH)=21.803 E(NCS )=0.000 E(NOE )=74.964 | | 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 1600 steps ----------------------- | E(kin)+E(total)=553.887 E(kin)=56.808 temperature=3.296 | | Etotal =546.670 grad(E)=0.588 E(BOND)=87.683 E(ANGL)=54.705 | | E(DIHE)=94.543 E(IMPR)=13.310 E(VDW )=148.032 E(ELEC)=305.767 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=10.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2448.870 E(kin)=8615.217 temperature=499.870 | | Etotal =-11064.088 grad(E)=34.929 E(BOND)=2678.092 E(ANGL)=2391.917 | | E(DIHE)=1853.150 E(IMPR)=204.128 E(VDW )=440.741 E(ELEC)=-18723.936 | | E(HARM)=0.000 E(CDIH)=35.213 E(NCS )=0.000 E(NOE )=56.607 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2469.379 E(kin)=8614.528 temperature=499.830 | | Etotal =-11083.907 grad(E)=34.797 E(BOND)=2647.982 E(ANGL)=2397.052 | | E(DIHE)=1837.427 E(IMPR)=197.673 E(VDW )=356.768 E(ELEC)=-18619.620 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=76.862 | | 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)=29.616 E(kin)=47.238 temperature=2.741 | | Etotal =52.323 grad(E)=0.192 E(BOND)=45.342 E(ANGL)=37.691 | | E(DIHE)=13.115 E(IMPR)=8.890 E(VDW )=55.159 E(ELEC)=75.266 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2197.423 E(kin)=8624.823 temperature=500.428 | | Etotal =-10822.246 grad(E)=34.855 E(BOND)=2681.842 E(ANGL)=2387.503 | | E(DIHE)=1917.691 E(IMPR)=205.461 E(VDW )=522.654 E(ELEC)=-18634.226 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=75.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=547.569 E(kin)=56.572 temperature=3.282 | | Etotal =540.384 grad(E)=0.580 E(BOND)=86.911 E(ANGL)=54.294 | | E(DIHE)=94.202 E(IMPR)=13.270 E(VDW )=149.002 E(ELEC)=301.395 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2529.042 E(kin)=8655.571 temperature=502.212 | | Etotal =-11184.612 grad(E)=34.507 E(BOND)=2563.539 E(ANGL)=2393.965 | | E(DIHE)=1816.889 E(IMPR)=209.198 E(VDW )=400.660 E(ELEC)=-18660.390 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=76.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.470 E(kin)=8628.516 temperature=500.642 | | Etotal =-11119.986 grad(E)=34.767 E(BOND)=2658.228 E(ANGL)=2353.525 | | E(DIHE)=1839.063 E(IMPR)=205.115 E(VDW )=420.031 E(ELEC)=-18695.230 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=79.434 | | 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)=34.532 E(kin)=37.543 temperature=2.178 | | Etotal =48.706 grad(E)=0.185 E(BOND)=49.023 E(ANGL)=27.698 | | E(DIHE)=11.183 E(IMPR)=13.067 E(VDW )=28.129 E(ELEC)=47.151 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=7.169 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2206.071 E(kin)=8624.932 temperature=500.434 | | Etotal =-10831.003 grad(E)=34.853 E(BOND)=2681.147 E(ANGL)=2386.504 | | E(DIHE)=1915.379 E(IMPR)=205.451 E(VDW )=519.636 E(ELEC)=-18636.020 | | E(HARM)=0.000 E(CDIH)=21.750 E(NCS )=0.000 E(NOE )=75.151 | | 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 1700 steps ----------------------- | E(kin)+E(total)=541.772 E(kin)=56.108 temperature=3.255 | | Etotal =534.814 grad(E)=0.573 E(BOND)=86.127 E(ANGL)=54.007 | | E(DIHE)=93.772 E(IMPR)=13.264 E(VDW )=147.893 E(ELEC)=297.218 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=10.324 | | 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 678990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2397.409 E(kin)=8575.259 temperature=497.552 | | Etotal =-10972.669 grad(E)=34.964 E(BOND)=2622.453 E(ANGL)=2409.828 | | E(DIHE)=1865.877 E(IMPR)=217.976 E(VDW )=253.929 E(ELEC)=-18436.813 | | E(HARM)=0.000 E(CDIH)=18.549 E(NCS )=0.000 E(NOE )=75.532 | | 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)=-2451.194 E(kin)=8599.513 temperature=498.959 | | Etotal =-11050.707 grad(E)=34.739 E(BOND)=2650.035 E(ANGL)=2382.090 | | E(DIHE)=1852.065 E(IMPR)=207.745 E(VDW )=385.861 E(ELEC)=-18621.611 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=72.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.184 E(kin)=49.709 temperature=2.884 | | Etotal =52.757 grad(E)=0.148 E(BOND)=37.119 E(ANGL)=39.495 | | E(DIHE)=19.972 E(IMPR)=6.473 E(VDW )=51.109 E(ELEC)=76.916 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2213.075 E(kin)=8624.205 temperature=500.392 | | Etotal =-10837.280 grad(E)=34.850 E(BOND)=2680.258 E(ANGL)=2386.378 | | E(DIHE)=1913.570 E(IMPR)=205.517 E(VDW )=515.814 E(ELEC)=-18635.609 | | E(HARM)=0.000 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=75.088 | | 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 1750 steps ----------------------- | E(kin)+E(total)=535.570 E(kin)=56.095 temperature=3.255 | | Etotal =528.463 grad(E)=0.565 E(BOND)=85.277 E(ANGL)=53.651 | | E(DIHE)=93.084 E(IMPR)=13.124 E(VDW )=147.712 E(ELEC)=293.240 | | E(HARM)=0.000 E(CDIH)=5.573 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 677726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2382.375 E(kin)=8671.723 temperature=503.149 | | Etotal =-11054.099 grad(E)=34.788 E(BOND)=2627.172 E(ANGL)=2318.742 | | E(DIHE)=1844.125 E(IMPR)=226.870 E(VDW )=211.645 E(ELEC)=-18394.978 | | E(HARM)=0.000 E(CDIH)=22.745 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.159 E(kin)=8618.125 temperature=500.039 | | Etotal =-11008.284 grad(E)=34.834 E(BOND)=2656.872 E(ANGL)=2342.562 | | E(DIHE)=1846.406 E(IMPR)=212.332 E(VDW )=253.892 E(ELEC)=-18417.634 | | E(HARM)=0.000 E(CDIH)=20.646 E(NCS )=0.000 E(NOE )=76.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.179 E(kin)=40.903 temperature=2.373 | | Etotal =41.776 grad(E)=0.234 E(BOND)=49.798 E(ANGL)=19.748 | | E(DIHE)=8.189 E(IMPR)=8.808 E(VDW )=38.879 E(ELEC)=31.714 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=9.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2217.994 E(kin)=8624.036 temperature=500.382 | | Etotal =-10842.030 grad(E)=34.849 E(BOND)=2679.609 E(ANGL)=2385.161 | | E(DIHE)=1911.704 E(IMPR)=205.706 E(VDW )=508.538 E(ELEC)=-18629.554 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=75.131 | | 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 1800 steps ----------------------- | E(kin)+E(total)=528.885 E(kin)=55.738 temperature=3.234 | | Etotal =521.875 grad(E)=0.559 E(BOND)=84.580 E(ANGL)=53.490 | | E(DIHE)=92.454 E(IMPR)=13.072 E(VDW )=152.011 E(ELEC)=291.397 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=10.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2391.323 E(kin)=8670.444 temperature=503.075 | | Etotal =-11061.767 grad(E)=34.520 E(BOND)=2631.583 E(ANGL)=2387.123 | | E(DIHE)=1897.349 E(IMPR)=204.676 E(VDW )=347.233 E(ELEC)=-18619.591 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=69.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.067 E(kin)=8617.454 temperature=500.000 | | Etotal =-11052.521 grad(E)=34.780 E(BOND)=2655.190 E(ANGL)=2371.887 | | E(DIHE)=1857.157 E(IMPR)=204.630 E(VDW )=264.085 E(ELEC)=-18504.788 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=77.601 | | 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)=33.064 E(kin)=56.915 temperature=3.302 | | Etotal =60.214 grad(E)=0.196 E(BOND)=37.201 E(ANGL)=43.537 | | E(DIHE)=17.257 E(IMPR)=8.826 E(VDW )=46.649 E(ELEC)=67.030 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=7.045 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2223.860 E(kin)=8623.859 temperature=500.372 | | Etotal =-10847.719 grad(E)=34.847 E(BOND)=2678.949 E(ANGL)=2384.802 | | E(DIHE)=1910.230 E(IMPR)=205.677 E(VDW )=501.931 E(ELEC)=-18626.182 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=75.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=522.904 E(kin)=55.780 temperature=3.236 | | Etotal =516.000 grad(E)=0.552 E(BOND)=83.747 E(ANGL)=53.289 | | E(DIHE)=91.668 E(IMPR)=12.976 E(VDW )=155.284 E(ELEC)=288.354 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=10.239 | | 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 679223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2376.830 E(kin)=8565.001 temperature=496.957 | | Etotal =-10941.831 grad(E)=35.331 E(BOND)=2717.437 E(ANGL)=2299.632 | | E(DIHE)=1871.172 E(IMPR)=202.826 E(VDW )=394.902 E(ELEC)=-18542.838 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=94.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2407.085 E(kin)=8615.163 temperature=499.867 | | Etotal =-11022.248 grad(E)=34.876 E(BOND)=2667.868 E(ANGL)=2376.466 | | E(DIHE)=1880.935 E(IMPR)=210.131 E(VDW )=353.468 E(ELEC)=-18613.809 | | E(HARM)=0.000 E(CDIH)=24.396 E(NCS )=0.000 E(NOE )=78.298 | | 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)=32.879 E(kin)=41.267 temperature=2.394 | | Etotal =50.961 grad(E)=0.187 E(BOND)=33.408 E(ANGL)=42.263 | | E(DIHE)=13.365 E(IMPR)=5.133 E(VDW )=22.825 E(ELEC)=47.122 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=6.377 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2228.682 E(kin)=8623.630 temperature=500.358 | | Etotal =-10852.312 grad(E)=34.848 E(BOND)=2678.657 E(ANGL)=2384.583 | | E(DIHE)=1909.459 E(IMPR)=205.794 E(VDW )=498.024 E(ELEC)=-18625.856 | | E(HARM)=0.000 E(CDIH)=21.748 E(NCS )=0.000 E(NOE )=75.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=516.838 E(kin)=55.464 temperature=3.218 | | Etotal =509.998 grad(E)=0.546 E(BOND)=82.834 E(ANGL)=53.045 | | E(DIHE)=90.601 E(IMPR)=12.851 E(VDW )=155.103 E(ELEC)=284.644 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2435.206 E(kin)=8679.681 temperature=503.611 | | Etotal =-11114.887 grad(E)=34.981 E(BOND)=2662.327 E(ANGL)=2316.010 | | E(DIHE)=1867.326 E(IMPR)=206.238 E(VDW )=372.359 E(ELEC)=-18622.401 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=63.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.995 E(kin)=8627.264 temperature=500.569 | | Etotal =-11061.259 grad(E)=34.914 E(BOND)=2668.974 E(ANGL)=2327.275 | | E(DIHE)=1863.426 E(IMPR)=204.758 E(VDW )=358.013 E(ELEC)=-18576.065 | | E(HARM)=0.000 E(CDIH)=24.339 E(NCS )=0.000 E(NOE )=68.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.576 E(kin)=44.334 temperature=2.572 | | Etotal =47.974 grad(E)=0.154 E(BOND)=44.558 E(ANGL)=38.327 | | E(DIHE)=5.421 E(IMPR)=7.586 E(VDW )=33.895 E(ELEC)=42.514 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=10.993 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2233.947 E(kin)=8623.723 temperature=500.364 | | Etotal =-10857.670 grad(E)=34.850 E(BOND)=2678.409 E(ANGL)=2383.113 | | E(DIHE)=1908.279 E(IMPR)=205.768 E(VDW )=494.434 E(ELEC)=-18624.580 | | E(HARM)=0.000 E(CDIH)=21.814 E(NCS )=0.000 E(NOE )=75.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=511.228 E(kin)=55.210 temperature=3.203 | | Etotal =504.558 grad(E)=0.539 E(BOND)=82.090 E(ANGL)=53.492 | | E(DIHE)=89.731 E(IMPR)=12.745 E(VDW )=154.788 E(ELEC)=281.163 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=10.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2347.732 E(kin)=8569.121 temperature=497.196 | | Etotal =-10916.852 grad(E)=35.098 E(BOND)=2731.439 E(ANGL)=2388.196 | | E(DIHE)=1902.990 E(IMPR)=221.974 E(VDW )=480.528 E(ELEC)=-18753.688 | | E(HARM)=0.000 E(CDIH)=23.969 E(NCS )=0.000 E(NOE )=87.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.438 E(kin)=8603.741 temperature=499.204 | | Etotal =-11018.179 grad(E)=34.915 E(BOND)=2679.124 E(ANGL)=2377.537 | | E(DIHE)=1886.424 E(IMPR)=207.518 E(VDW )=405.802 E(ELEC)=-18674.795 | | E(HARM)=0.000 E(CDIH)=24.359 E(NCS )=0.000 E(NOE )=75.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.834 E(kin)=47.216 temperature=2.740 | | Etotal =72.804 grad(E)=0.254 E(BOND)=43.697 E(ANGL)=33.646 | | E(DIHE)=9.233 E(IMPR)=7.665 E(VDW )=52.022 E(ELEC)=40.393 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2238.459 E(kin)=8623.223 temperature=500.335 | | Etotal =-10861.682 grad(E)=34.851 E(BOND)=2678.427 E(ANGL)=2382.974 | | E(DIHE)=1907.732 E(IMPR)=205.811 E(VDW )=492.218 E(ELEC)=-18625.835 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=75.112 | | 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 2000 steps ----------------------- | E(kin)+E(total)=505.655 E(kin)=55.113 temperature=3.198 | | Etotal =498.974 grad(E)=0.534 E(BOND)=81.352 E(ANGL)=53.093 | | E(DIHE)=88.680 E(IMPR)=12.645 E(VDW )=153.687 E(ELEC)=277.811 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=10.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.05943 -0.04561 -0.00803 ang. mom. [amu A/ps] : 36148.07189-100278.88219 205766.83392 kin. ener. [Kcal/mol] : 1.96111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 679882 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)=-1084.398 E(kin)=8457.656 temperature=490.728 | | Etotal =-9542.054 grad(E)=34.644 E(BOND)=2681.585 E(ANGL)=2455.399 | | E(DIHE)=3171.650 E(IMPR)=310.763 E(VDW )=480.528 E(ELEC)=-18753.688 | | E(HARM)=0.000 E(CDIH)=23.969 E(NCS )=0.000 E(NOE )=87.741 | | 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 679933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1255.034 E(kin)=8661.442 temperature=502.552 | | Etotal =-9916.475 grad(E)=35.098 E(BOND)=2783.039 E(ANGL)=2431.548 | | E(DIHE)=2951.116 E(IMPR)=257.972 E(VDW )=439.845 E(ELEC)=-18878.588 | | E(HARM)=0.000 E(CDIH)=26.677 E(NCS )=0.000 E(NOE )=71.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1017.750 E(kin)=8644.840 temperature=501.589 | | Etotal =-9662.591 grad(E)=35.407 E(BOND)=2742.071 E(ANGL)=2505.097 | | E(DIHE)=3017.298 E(IMPR)=270.595 E(VDW )=461.754 E(ELEC)=-18762.139 | | E(HARM)=0.000 E(CDIH)=24.482 E(NCS )=0.000 E(NOE )=78.252 | | 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)=97.163 E(kin)=78.255 temperature=4.541 | | Etotal =146.089 grad(E)=0.270 E(BOND)=47.982 E(ANGL)=56.773 | | E(DIHE)=50.536 E(IMPR)=15.427 E(VDW )=39.972 E(ELEC)=49.955 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1295.518 E(kin)=8683.208 temperature=503.815 | | Etotal =-9978.726 grad(E)=35.062 E(BOND)=2730.354 E(ANGL)=2360.478 | | E(DIHE)=2920.591 E(IMPR)=245.955 E(VDW )=440.367 E(ELEC)=-18788.617 | | E(HARM)=0.000 E(CDIH)=26.481 E(NCS )=0.000 E(NOE )=85.666 | | 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)=-1335.366 E(kin)=8622.362 temperature=500.285 | | Etotal =-9957.728 grad(E)=35.075 E(BOND)=2712.462 E(ANGL)=2432.738 | | E(DIHE)=2930.623 E(IMPR)=234.840 E(VDW )=453.288 E(ELEC)=-18824.521 | | E(HARM)=0.000 E(CDIH)=23.630 E(NCS )=0.000 E(NOE )=79.212 | | 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)=41.990 E(kin)=50.274 temperature=2.917 | | Etotal =58.782 grad(E)=0.262 E(BOND)=35.870 E(ANGL)=34.472 | | E(DIHE)=10.401 E(IMPR)=13.130 E(VDW )=8.720 E(ELEC)=50.978 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=7.201 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1176.558 E(kin)=8633.601 temperature=500.937 | | Etotal =-9810.159 grad(E)=35.241 E(BOND)=2727.266 E(ANGL)=2468.917 | | E(DIHE)=2973.960 E(IMPR)=252.717 E(VDW )=457.521 E(ELEC)=-18793.330 | | E(HARM)=0.000 E(CDIH)=24.056 E(NCS )=0.000 E(NOE )=78.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.562 E(kin)=66.723 temperature=3.871 | | Etotal =184.865 grad(E)=0.314 E(BOND)=44.873 E(ANGL)=59.285 | | E(DIHE)=56.649 E(IMPR)=22.909 E(VDW )=29.238 E(ELEC)=59.330 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1264.714 E(kin)=8598.262 temperature=498.886 | | Etotal =-9862.976 grad(E)=35.090 E(BOND)=2697.478 E(ANGL)=2468.689 | | E(DIHE)=2926.807 E(IMPR)=238.279 E(VDW )=405.628 E(ELEC)=-18701.684 | | E(HARM)=0.000 E(CDIH)=24.472 E(NCS )=0.000 E(NOE )=77.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1271.911 E(kin)=8611.081 temperature=499.630 | | Etotal =-9882.992 grad(E)=35.140 E(BOND)=2720.040 E(ANGL)=2425.450 | | E(DIHE)=2915.683 E(IMPR)=243.112 E(VDW )=390.081 E(ELEC)=-18688.202 | | E(HARM)=0.000 E(CDIH)=22.672 E(NCS )=0.000 E(NOE )=88.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.146 E(kin)=48.123 temperature=2.792 | | Etotal =54.770 grad(E)=0.316 E(BOND)=35.190 E(ANGL)=49.331 | | E(DIHE)=7.371 E(IMPR)=8.545 E(VDW )=23.585 E(ELEC)=29.515 | | E(HARM)=0.000 E(CDIH)=5.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1208.343 E(kin)=8626.094 temperature=500.501 | | Etotal =-9834.437 grad(E)=35.207 E(BOND)=2724.858 E(ANGL)=2454.428 | | E(DIHE)=2954.534 E(IMPR)=249.516 E(VDW )=435.041 E(ELEC)=-18758.288 | | E(HARM)=0.000 E(CDIH)=23.595 E(NCS )=0.000 E(NOE )=81.879 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.233 E(kin)=62.070 temperature=3.601 | | Etotal =157.994 grad(E)=0.318 E(BOND)=42.033 E(ANGL)=59.785 | | E(DIHE)=53.965 E(IMPR)=19.867 E(VDW )=42.024 E(ELEC)=71.365 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=11.111 | | 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 681184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1276.000 E(kin)=8597.913 temperature=498.866 | | Etotal =-9873.913 grad(E)=35.487 E(BOND)=2677.410 E(ANGL)=2509.398 | | E(DIHE)=2919.396 E(IMPR)=234.768 E(VDW )=356.886 E(ELEC)=-18707.211 | | E(HARM)=0.000 E(CDIH)=42.944 E(NCS )=0.000 E(NOE )=92.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.064 E(kin)=8620.602 temperature=500.183 | | Etotal =-9902.666 grad(E)=35.136 E(BOND)=2718.028 E(ANGL)=2422.187 | | E(DIHE)=2926.487 E(IMPR)=245.241 E(VDW )=372.272 E(ELEC)=-18704.909 | | E(HARM)=0.000 E(CDIH)=27.976 E(NCS )=0.000 E(NOE )=90.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.977 E(kin)=53.702 temperature=3.116 | | Etotal =58.960 grad(E)=0.362 E(BOND)=35.851 E(ANGL)=46.360 | | E(DIHE)=7.137 E(IMPR)=9.261 E(VDW )=55.356 E(ELEC)=74.245 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=14.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1226.773 E(kin)=8624.721 temperature=500.422 | | Etotal =-9851.494 grad(E)=35.190 E(BOND)=2723.150 E(ANGL)=2446.368 | | E(DIHE)=2947.522 E(IMPR)=248.447 E(VDW )=419.349 E(ELEC)=-18744.943 | | E(HARM)=0.000 E(CDIH)=24.690 E(NCS )=0.000 E(NOE )=83.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.529 E(kin)=60.134 temperature=3.489 | | Etotal =143.051 grad(E)=0.331 E(BOND)=40.684 E(ANGL)=58.420 | | E(DIHE)=48.419 E(IMPR)=17.914 E(VDW )=53.191 E(ELEC)=75.711 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=12.434 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.01698 0.07795 0.03488 ang. mom. [amu A/ps] :-116192.72424-138855.26143-123221.38249 kin. ener. [Kcal/mol] : 2.61943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1522.544 E(kin)=8240.752 temperature=478.143 | | Etotal =-9763.296 grad(E)=34.995 E(BOND)=2627.295 E(ANGL)=2576.222 | | E(DIHE)=2919.396 E(IMPR)=328.675 E(VDW )=356.886 E(ELEC)=-18707.211 | | E(HARM)=0.000 E(CDIH)=42.944 E(NCS )=0.000 E(NOE )=92.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2075.400 E(kin)=8187.260 temperature=475.039 | | Etotal =-10262.660 grad(E)=34.748 E(BOND)=2641.588 E(ANGL)=2370.118 | | E(DIHE)=2921.902 E(IMPR)=281.948 E(VDW )=332.012 E(ELEC)=-18899.349 | | E(HARM)=0.000 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=73.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.895 E(kin)=8254.933 temperature=478.966 | | Etotal =-10134.828 grad(E)=34.595 E(BOND)=2630.186 E(ANGL)=2376.922 | | E(DIHE)=2906.334 E(IMPR)=292.668 E(VDW )=337.332 E(ELEC)=-18783.346 | | E(HARM)=0.000 E(CDIH)=22.581 E(NCS )=0.000 E(NOE )=82.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.348 E(kin)=67.645 temperature=3.925 | | Etotal =137.816 grad(E)=0.341 E(BOND)=40.733 E(ANGL)=50.289 | | E(DIHE)=13.017 E(IMPR)=14.474 E(VDW )=22.885 E(ELEC)=58.618 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=8.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2222.942 E(kin)=8206.306 temperature=476.144 | | Etotal =-10429.247 grad(E)=34.445 E(BOND)=2580.557 E(ANGL)=2345.820 | | E(DIHE)=2921.553 E(IMPR)=281.863 E(VDW )=438.219 E(ELEC)=-19110.080 | | E(HARM)=0.000 E(CDIH)=26.280 E(NCS )=0.000 E(NOE )=86.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.310 E(kin)=8204.321 temperature=476.029 | | Etotal =-10328.631 grad(E)=34.376 E(BOND)=2606.499 E(ANGL)=2341.909 | | E(DIHE)=2919.941 E(IMPR)=288.887 E(VDW )=418.289 E(ELEC)=-19006.516 | | E(HARM)=0.000 E(CDIH)=21.341 E(NCS )=0.000 E(NOE )=81.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.535 E(kin)=45.655 temperature=2.649 | | Etotal =69.345 grad(E)=0.213 E(BOND)=34.596 E(ANGL)=38.876 | | E(DIHE)=8.096 E(IMPR)=8.479 E(VDW )=30.465 E(ELEC)=49.486 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2002.102 E(kin)=8229.627 temperature=477.498 | | Etotal =-10231.729 grad(E)=34.486 E(BOND)=2618.342 E(ANGL)=2359.415 | | E(DIHE)=2913.138 E(IMPR)=290.777 E(VDW )=377.810 E(ELEC)=-18894.931 | | E(HARM)=0.000 E(CDIH)=21.961 E(NCS )=0.000 E(NOE )=81.757 | | 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)=170.472 E(kin)=63.012 temperature=3.656 | | Etotal =145.914 grad(E)=0.305 E(BOND)=39.602 E(ANGL)=48.235 | | E(DIHE)=12.798 E(IMPR)=12.011 E(VDW )=48.626 E(ELEC)=124.071 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2214.812 E(kin)=8117.436 temperature=470.988 | | Etotal =-10332.249 grad(E)=34.303 E(BOND)=2582.908 E(ANGL)=2400.405 | | E(DIHE)=2905.450 E(IMPR)=288.791 E(VDW )=463.518 E(ELEC)=-19083.044 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=91.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.053 E(kin)=8183.636 temperature=474.829 | | Etotal =-10396.689 grad(E)=34.286 E(BOND)=2597.283 E(ANGL)=2355.876 | | E(DIHE)=2907.927 E(IMPR)=275.930 E(VDW )=484.730 E(ELEC)=-19120.376 | | E(HARM)=0.000 E(CDIH)=20.271 E(NCS )=0.000 E(NOE )=81.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.870 E(kin)=49.685 temperature=2.883 | | Etotal =51.322 grad(E)=0.217 E(BOND)=33.073 E(ANGL)=31.987 | | E(DIHE)=4.335 E(IMPR)=7.805 E(VDW )=34.897 E(ELEC)=39.974 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2072.419 E(kin)=8214.297 temperature=476.608 | | Etotal =-10286.716 grad(E)=34.419 E(BOND)=2611.322 E(ANGL)=2358.235 | | E(DIHE)=2911.401 E(IMPR)=285.828 E(VDW )=413.450 E(ELEC)=-18970.079 | | E(HARM)=0.000 E(CDIH)=21.398 E(NCS )=0.000 E(NOE )=81.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.665 E(kin)=62.769 temperature=3.642 | | Etotal =145.323 grad(E)=0.294 E(BOND)=38.842 E(ANGL)=43.531 | | E(DIHE)=11.022 E(IMPR)=12.864 E(VDW )=67.251 E(ELEC)=148.626 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=7.608 | | 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 681203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2156.417 E(kin)=8227.877 temperature=477.396 | | Etotal =-10384.295 grad(E)=34.387 E(BOND)=2626.094 E(ANGL)=2320.248 | | E(DIHE)=2918.814 E(IMPR)=293.000 E(VDW )=428.910 E(ELEC)=-19076.871 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=88.806 | | 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)=-2104.917 E(kin)=8182.102 temperature=474.740 | | Etotal =-10287.018 grad(E)=34.439 E(BOND)=2609.500 E(ANGL)=2370.559 | | E(DIHE)=2922.040 E(IMPR)=284.149 E(VDW )=401.399 E(ELEC)=-18981.642 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=86.742 | | 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)=40.236 E(kin)=51.035 temperature=2.961 | | Etotal =54.629 grad(E)=0.230 E(BOND)=27.256 E(ANGL)=31.097 | | E(DIHE)=11.461 E(IMPR)=13.660 E(VDW )=36.281 E(ELEC)=70.492 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=8.545 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2080.544 E(kin)=8206.248 temperature=476.141 | | Etotal =-10286.791 grad(E)=34.424 E(BOND)=2610.867 E(ANGL)=2361.316 | | E(DIHE)=2914.061 E(IMPR)=285.408 E(VDW )=410.437 E(ELEC)=-18972.970 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=82.982 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.680 E(kin)=61.648 temperature=3.577 | | Etotal =128.784 grad(E)=0.280 E(BOND)=36.302 E(ANGL)=41.127 | | E(DIHE)=12.049 E(IMPR)=13.088 E(VDW )=61.223 E(ELEC)=133.546 | | E(HARM)=0.000 E(CDIH)=4.796 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.03355 -0.05371 0.02394 ang. mom. [amu A/ps] :-179957.84227-412327.68633 78318.30867 kin. ener. [Kcal/mol] : 1.58355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2410.934 E(kin)=7841.060 temperature=454.952 | | Etotal =-10251.994 grad(E)=33.993 E(BOND)=2577.818 E(ANGL)=2383.624 | | E(DIHE)=2918.814 E(IMPR)=410.200 E(VDW )=428.910 E(ELEC)=-19076.871 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=88.806 | | 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 682042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2875.143 E(kin)=7840.778 temperature=454.936 | | Etotal =-10715.921 grad(E)=33.676 E(BOND)=2558.125 E(ANGL)=2227.709 | | E(DIHE)=2881.554 E(IMPR)=298.961 E(VDW )=496.648 E(ELEC)=-19267.719 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=73.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2694.972 E(kin)=7813.863 temperature=453.374 | | Etotal =-10508.835 grad(E)=33.745 E(BOND)=2526.072 E(ANGL)=2269.368 | | E(DIHE)=2922.558 E(IMPR)=329.913 E(VDW )=412.110 E(ELEC)=-19066.510 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=77.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.960 E(kin)=58.681 temperature=3.405 | | Etotal =98.385 grad(E)=0.182 E(BOND)=31.952 E(ANGL)=42.331 | | E(DIHE)=15.209 E(IMPR)=27.284 E(VDW )=41.813 E(ELEC)=101.852 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3026.105 E(kin)=7725.133 temperature=448.226 | | Etotal =-10751.239 grad(E)=33.767 E(BOND)=2508.906 E(ANGL)=2243.581 | | E(DIHE)=2905.778 E(IMPR)=311.538 E(VDW )=535.843 E(ELEC)=-19359.985 | | E(HARM)=0.000 E(CDIH)=32.093 E(NCS )=0.000 E(NOE )=71.007 | | 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)=-3037.649 E(kin)=7772.104 temperature=450.951 | | Etotal =-10809.753 grad(E)=33.410 E(BOND)=2483.626 E(ANGL)=2206.135 | | E(DIHE)=2902.202 E(IMPR)=305.784 E(VDW )=525.304 E(ELEC)=-19334.714 | | E(HARM)=0.000 E(CDIH)=28.375 E(NCS )=0.000 E(NOE )=73.535 | | 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)=46.533 E(kin)=45.486 temperature=2.639 | | Etotal =36.694 grad(E)=0.206 E(BOND)=25.827 E(ANGL)=20.213 | | E(DIHE)=11.450 E(IMPR)=12.223 E(VDW )=39.669 E(ELEC)=50.974 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=3.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2866.310 E(kin)=7792.983 temperature=452.163 | | Etotal =-10659.294 grad(E)=33.577 E(BOND)=2504.849 E(ANGL)=2237.751 | | E(DIHE)=2912.380 E(IMPR)=317.848 E(VDW )=468.707 E(ELEC)=-19200.612 | | E(HARM)=0.000 E(CDIH)=24.331 E(NCS )=0.000 E(NOE )=75.451 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.300 E(kin)=56.499 temperature=3.278 | | Etotal =167.782 grad(E)=0.256 E(BOND)=35.978 E(ANGL)=45.824 | | E(DIHE)=16.876 E(IMPR)=24.341 E(VDW )=69.744 E(ELEC)=156.427 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=6.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 683867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3073.281 E(kin)=7797.771 temperature=452.441 | | Etotal =-10871.052 grad(E)=33.426 E(BOND)=2471.456 E(ANGL)=2177.328 | | E(DIHE)=2935.852 E(IMPR)=289.305 E(VDW )=500.796 E(ELEC)=-19341.213 | | E(HARM)=0.000 E(CDIH)=19.177 E(NCS )=0.000 E(NOE )=76.248 | | 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)=-3036.839 E(kin)=7762.609 temperature=450.400 | | Etotal =-10799.448 grad(E)=33.411 E(BOND)=2483.408 E(ANGL)=2232.108 | | E(DIHE)=2918.827 E(IMPR)=313.834 E(VDW )=454.249 E(ELEC)=-19298.617 | | E(HARM)=0.000 E(CDIH)=22.556 E(NCS )=0.000 E(NOE )=74.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.143 E(kin)=38.083 temperature=2.210 | | Etotal =48.560 grad(E)=0.229 E(BOND)=33.906 E(ANGL)=38.391 | | E(DIHE)=15.311 E(IMPR)=13.935 E(VDW )=50.782 E(ELEC)=50.599 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=8.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2923.153 E(kin)=7782.859 temperature=451.575 | | Etotal =-10706.012 grad(E)=33.522 E(BOND)=2497.702 E(ANGL)=2235.870 | | E(DIHE)=2914.529 E(IMPR)=316.510 E(VDW )=463.888 E(ELEC)=-19233.280 | | E(HARM)=0.000 E(CDIH)=23.740 E(NCS )=0.000 E(NOE )=75.030 | | 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)=176.366 E(kin)=53.071 temperature=3.079 | | Etotal =154.656 grad(E)=0.260 E(BOND)=36.719 E(ANGL)=43.569 | | E(DIHE)=16.651 E(IMPR)=21.524 E(VDW )=64.412 E(ELEC)=138.927 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3064.552 E(kin)=7783.573 temperature=451.617 | | Etotal =-10848.125 grad(E)=33.388 E(BOND)=2487.304 E(ANGL)=2178.638 | | E(DIHE)=2905.575 E(IMPR)=290.907 E(VDW )=534.397 E(ELEC)=-19366.817 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=98.445 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3084.252 E(kin)=7754.097 temperature=449.907 | | Etotal =-10838.349 grad(E)=33.320 E(BOND)=2476.665 E(ANGL)=2206.376 | | E(DIHE)=2899.068 E(IMPR)=307.931 E(VDW )=516.695 E(ELEC)=-19350.422 | | E(HARM)=0.000 E(CDIH)=22.406 E(NCS )=0.000 E(NOE )=82.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.800 E(kin)=47.698 temperature=2.768 | | Etotal =52.584 grad(E)=0.327 E(BOND)=34.989 E(ANGL)=36.595 | | E(DIHE)=10.846 E(IMPR)=9.083 E(VDW )=41.058 E(ELEC)=26.376 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=10.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2963.428 E(kin)=7775.668 temperature=451.158 | | Etotal =-10739.096 grad(E)=33.472 E(BOND)=2492.443 E(ANGL)=2228.497 | | E(DIHE)=2910.664 E(IMPR)=314.365 E(VDW )=477.089 E(ELEC)=-19262.565 | | E(HARM)=0.000 E(CDIH)=23.406 E(NCS )=0.000 E(NOE )=77.005 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.300 E(kin)=53.257 temperature=3.090 | | Etotal =148.033 grad(E)=0.291 E(BOND)=37.420 E(ANGL)=43.836 | | E(DIHE)=16.798 E(IMPR)=19.542 E(VDW )=63.687 E(ELEC)=131.234 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=8.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.01993 0.03047 0.05478 ang. mom. [amu A/ps] :-205593.84604-401634.10537 355858.37202 kin. ener. [Kcal/mol] : 1.49484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3426.196 E(kin)=7293.211 temperature=423.165 | | Etotal =-10719.406 grad(E)=33.016 E(BOND)=2438.106 E(ANGL)=2240.191 | | E(DIHE)=2905.575 E(IMPR)=407.270 E(VDW )=534.397 E(ELEC)=-19366.817 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=98.445 | | 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 684224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3951.250 E(kin)=7333.509 temperature=425.503 | | Etotal =-11284.760 grad(E)=32.154 E(BOND)=2319.107 E(ANGL)=2029.231 | | E(DIHE)=2911.928 E(IMPR)=354.881 E(VDW )=378.429 E(ELEC)=-19382.179 | | E(HARM)=0.000 E(CDIH)=29.576 E(NCS )=0.000 E(NOE )=74.267 | | 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)=-3729.940 E(kin)=7389.967 temperature=428.779 | | Etotal =-11119.907 grad(E)=32.380 E(BOND)=2403.604 E(ANGL)=2069.980 | | E(DIHE)=2903.363 E(IMPR)=347.352 E(VDW )=448.128 E(ELEC)=-19400.140 | | E(HARM)=0.000 E(CDIH)=21.022 E(NCS )=0.000 E(NOE )=86.784 | | 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)=160.614 E(kin)=43.681 temperature=2.534 | | Etotal =145.593 grad(E)=0.269 E(BOND)=49.954 E(ANGL)=52.518 | | E(DIHE)=9.115 E(IMPR)=13.720 E(VDW )=44.667 E(ELEC)=47.594 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=6.657 | | 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 684774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3976.453 E(kin)=7394.119 temperature=429.020 | | Etotal =-11370.572 grad(E)=32.363 E(BOND)=2351.310 E(ANGL)=2112.663 | | E(DIHE)=2889.740 E(IMPR)=332.005 E(VDW )=445.826 E(ELEC)=-19602.489 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3962.985 E(kin)=7329.737 temperature=425.284 | | Etotal =-11292.722 grad(E)=32.175 E(BOND)=2379.187 E(ANGL)=2063.239 | | E(DIHE)=2901.261 E(IMPR)=342.535 E(VDW )=410.047 E(ELEC)=-19482.883 | | E(HARM)=0.000 E(CDIH)=22.940 E(NCS )=0.000 E(NOE )=70.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.170 E(kin)=45.153 temperature=2.620 | | Etotal =49.552 grad(E)=0.186 E(BOND)=54.304 E(ANGL)=24.415 | | E(DIHE)=9.993 E(IMPR)=10.925 E(VDW )=34.029 E(ELEC)=74.847 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=9.631 | | 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)=-3846.462 E(kin)=7359.852 temperature=427.032 | | Etotal =-11206.314 grad(E)=32.277 E(BOND)=2391.395 E(ANGL)=2066.610 | | E(DIHE)=2902.312 E(IMPR)=344.943 E(VDW )=429.087 E(ELEC)=-19441.511 | | E(HARM)=0.000 E(CDIH)=21.981 E(NCS )=0.000 E(NOE )=78.868 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.763 E(kin)=53.669 temperature=3.114 | | Etotal =138.898 grad(E)=0.253 E(BOND)=53.584 E(ANGL)=41.091 | | E(DIHE)=9.621 E(IMPR)=12.633 E(VDW )=44.035 E(ELEC)=75.135 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=11.454 | | 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 686155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4167.913 E(kin)=7359.306 temperature=427.000 | | Etotal =-11527.218 grad(E)=32.098 E(BOND)=2311.838 E(ANGL)=2054.589 | | E(DIHE)=2921.695 E(IMPR)=330.204 E(VDW )=561.093 E(ELEC)=-19798.240 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=71.366 | | 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)=-4070.827 E(kin)=7347.816 temperature=426.333 | | Etotal =-11418.644 grad(E)=32.076 E(BOND)=2377.059 E(ANGL)=2028.680 | | E(DIHE)=2902.265 E(IMPR)=320.177 E(VDW )=547.585 E(ELEC)=-19691.602 | | E(HARM)=0.000 E(CDIH)=23.435 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.088 E(kin)=45.355 temperature=2.632 | | Etotal =63.925 grad(E)=0.315 E(BOND)=54.297 E(ANGL)=28.492 | | E(DIHE)=8.870 E(IMPR)=11.229 E(VDW )=32.310 E(ELEC)=68.899 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3921.251 E(kin)=7355.840 temperature=426.799 | | Etotal =-11277.091 grad(E)=32.210 E(BOND)=2386.617 E(ANGL)=2053.966 | | E(DIHE)=2902.296 E(IMPR)=336.688 E(VDW )=468.586 E(ELEC)=-19524.875 | | E(HARM)=0.000 E(CDIH)=22.466 E(NCS )=0.000 E(NOE )=77.165 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.826 E(kin)=51.362 temperature=2.980 | | Etotal =155.700 grad(E)=0.291 E(BOND)=54.245 E(ANGL)=41.424 | | E(DIHE)=9.378 E(IMPR)=16.874 E(VDW )=69.000 E(ELEC)=138.726 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=10.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4139.219 E(kin)=7387.253 temperature=428.622 | | Etotal =-11526.473 grad(E)=31.924 E(BOND)=2308.991 E(ANGL)=1951.487 | | E(DIHE)=2914.573 E(IMPR)=336.247 E(VDW )=518.635 E(ELEC)=-19654.887 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=79.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4185.995 E(kin)=7321.039 temperature=424.780 | | Etotal =-11507.035 grad(E)=31.915 E(BOND)=2359.911 E(ANGL)=2014.878 | | E(DIHE)=2904.204 E(IMPR)=336.624 E(VDW )=487.032 E(ELEC)=-19705.528 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=75.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.288 E(kin)=34.886 temperature=2.024 | | Etotal =46.758 grad(E)=0.193 E(BOND)=52.591 E(ANGL)=28.885 | | E(DIHE)=8.713 E(IMPR)=11.294 E(VDW )=44.202 E(ELEC)=82.045 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=7.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3987.437 E(kin)=7347.140 temperature=426.294 | | Etotal =-11334.577 grad(E)=32.137 E(BOND)=2379.940 E(ANGL)=2044.194 | | E(DIHE)=2902.773 E(IMPR)=336.672 E(VDW )=473.198 E(ELEC)=-19570.038 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=76.632 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.493 E(kin)=50.099 temperature=2.907 | | Etotal =169.241 grad(E)=0.299 E(BOND)=55.064 E(ANGL)=42.214 | | E(DIHE)=9.253 E(IMPR)=15.666 E(VDW )=64.211 E(ELEC)=149.116 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=9.616 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.01173 -0.02668 -0.00863 ang. mom. [amu A/ps] : -22689.53466 124544.81364-173214.37404 kin. ener. [Kcal/mol] : 0.31912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4530.795 E(kin)=6847.716 temperature=397.317 | | Etotal =-11378.511 grad(E)=31.688 E(BOND)=2266.692 E(ANGL)=2007.249 | | E(DIHE)=2914.573 E(IMPR)=470.746 E(VDW )=518.635 E(ELEC)=-19654.887 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=79.409 | | 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 690582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4889.202 E(kin)=6906.039 temperature=400.701 | | Etotal =-11795.241 grad(E)=31.299 E(BOND)=2255.184 E(ANGL)=1904.235 | | E(DIHE)=2905.216 E(IMPR)=322.887 E(VDW )=585.708 E(ELEC)=-19870.241 | | E(HARM)=0.000 E(CDIH)=27.084 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4714.449 E(kin)=6938.974 temperature=402.612 | | Etotal =-11653.423 grad(E)=31.358 E(BOND)=2293.406 E(ANGL)=1974.928 | | E(DIHE)=2903.876 E(IMPR)=364.583 E(VDW )=494.265 E(ELEC)=-19780.489 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=74.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.458 E(kin)=40.039 temperature=2.323 | | Etotal =117.822 grad(E)=0.187 E(BOND)=51.599 E(ANGL)=35.623 | | E(DIHE)=9.337 E(IMPR)=38.681 E(VDW )=47.813 E(ELEC)=91.824 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5024.918 E(kin)=6923.433 temperature=401.710 | | Etotal =-11948.350 grad(E)=31.018 E(BOND)=2162.502 E(ANGL)=1951.465 | | E(DIHE)=2926.785 E(IMPR)=339.611 E(VDW )=550.448 E(ELEC)=-19972.701 | | E(HARM)=0.000 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=75.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4968.989 E(kin)=6911.091 temperature=400.994 | | Etotal =-11880.080 grad(E)=31.113 E(BOND)=2263.046 E(ANGL)=1912.769 | | E(DIHE)=2897.372 E(IMPR)=334.526 E(VDW )=572.169 E(ELEC)=-19957.070 | | E(HARM)=0.000 E(CDIH)=22.870 E(NCS )=0.000 E(NOE )=74.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.154 E(kin)=35.849 temperature=2.080 | | Etotal =49.794 grad(E)=0.116 E(BOND)=44.332 E(ANGL)=24.455 | | E(DIHE)=14.457 E(IMPR)=13.289 E(VDW )=18.368 E(ELEC)=42.373 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4841.719 E(kin)=6925.032 temperature=401.803 | | Etotal =-11766.751 grad(E)=31.235 E(BOND)=2278.226 E(ANGL)=1943.849 | | E(DIHE)=2900.624 E(IMPR)=349.554 E(VDW )=533.217 E(ELEC)=-19868.780 | | E(HARM)=0.000 E(CDIH)=22.211 E(NCS )=0.000 E(NOE )=74.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.869 E(kin)=40.478 temperature=2.349 | | Etotal =144.997 grad(E)=0.198 E(BOND)=50.441 E(ANGL)=43.583 | | E(DIHE)=12.597 E(IMPR)=32.593 E(VDW )=53.188 E(ELEC)=113.616 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=4.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5092.593 E(kin)=6908.396 temperature=400.837 | | Etotal =-12000.988 grad(E)=31.143 E(BOND)=2202.345 E(ANGL)=1924.704 | | E(DIHE)=2878.998 E(IMPR)=346.950 E(VDW )=448.555 E(ELEC)=-19909.169 | | E(HARM)=0.000 E(CDIH)=17.751 E(NCS )=0.000 E(NOE )=88.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5082.400 E(kin)=6902.265 temperature=400.482 | | Etotal =-11984.665 grad(E)=30.964 E(BOND)=2252.358 E(ANGL)=1894.419 | | E(DIHE)=2907.702 E(IMPR)=345.248 E(VDW )=511.287 E(ELEC)=-19990.063 | | E(HARM)=0.000 E(CDIH)=19.639 E(NCS )=0.000 E(NOE )=74.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.230 E(kin)=34.660 temperature=2.011 | | Etotal =36.221 grad(E)=0.137 E(BOND)=43.498 E(ANGL)=33.924 | | E(DIHE)=12.482 E(IMPR)=11.498 E(VDW )=32.638 E(ELEC)=53.790 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4921.946 E(kin)=6917.443 temperature=401.362 | | Etotal =-11839.389 grad(E)=31.145 E(BOND)=2269.603 E(ANGL)=1927.372 | | E(DIHE)=2902.983 E(IMPR)=348.119 E(VDW )=525.907 E(ELEC)=-19909.207 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=74.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.512 E(kin)=40.099 temperature=2.327 | | Etotal =158.132 grad(E)=0.221 E(BOND)=49.755 E(ANGL)=46.828 | | E(DIHE)=12.994 E(IMPR)=27.502 E(VDW )=48.456 E(ELEC)=113.310 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5152.242 E(kin)=6968.435 temperature=404.321 | | Etotal =-12120.677 grad(E)=30.649 E(BOND)=2179.744 E(ANGL)=1915.910 | | E(DIHE)=2870.414 E(IMPR)=372.005 E(VDW )=553.906 E(ELEC)=-20102.484 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=75.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5147.753 E(kin)=6902.163 temperature=400.476 | | Etotal =-12049.917 grad(E)=30.905 E(BOND)=2234.702 E(ANGL)=1897.833 | | E(DIHE)=2889.462 E(IMPR)=346.239 E(VDW )=488.772 E(ELEC)=-20008.684 | | E(HARM)=0.000 E(CDIH)=17.939 E(NCS )=0.000 E(NOE )=83.821 | | 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)=27.550 E(kin)=39.755 temperature=2.307 | | Etotal =43.672 grad(E)=0.233 E(BOND)=40.040 E(ANGL)=26.971 | | E(DIHE)=11.990 E(IMPR)=9.203 E(VDW )=42.027 E(ELEC)=40.391 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=11.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4978.398 E(kin)=6913.623 temperature=401.141 | | Etotal =-11892.021 grad(E)=31.085 E(BOND)=2260.878 E(ANGL)=1919.987 | | E(DIHE)=2899.603 E(IMPR)=347.649 E(VDW )=516.623 E(ELEC)=-19934.077 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=76.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.640 E(kin)=40.557 temperature=2.353 | | Etotal =165.957 grad(E)=0.247 E(BOND)=49.859 E(ANGL)=44.611 | | E(DIHE)=14.031 E(IMPR)=24.272 E(VDW )=49.609 E(ELEC)=109.053 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=8.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.02148 -0.02621 0.00396 ang. mom. [amu A/ps] : 78215.97791 5564.92099 22481.73959 kin. ener. [Kcal/mol] : 0.40221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5348.109 E(kin)=6606.165 temperature=383.301 | | Etotal =-11954.274 grad(E)=30.522 E(BOND)=2142.476 E(ANGL)=1970.779 | | E(DIHE)=2870.414 E(IMPR)=520.807 E(VDW )=553.906 E(ELEC)=-20102.484 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=75.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6000.097 E(kin)=6443.372 temperature=373.856 | | Etotal =-12443.469 grad(E)=30.109 E(BOND)=2166.642 E(ANGL)=1789.734 | | E(DIHE)=2892.788 E(IMPR)=348.388 E(VDW )=599.343 E(ELEC)=-20329.978 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=73.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5725.445 E(kin)=6540.634 temperature=379.499 | | Etotal =-12266.078 grad(E)=30.560 E(BOND)=2184.176 E(ANGL)=1852.969 | | E(DIHE)=2890.621 E(IMPR)=377.499 E(VDW )=553.077 E(ELEC)=-20217.456 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=76.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.265 E(kin)=50.076 temperature=2.906 | | Etotal =176.848 grad(E)=0.367 E(BOND)=53.157 E(ANGL)=58.975 | | E(DIHE)=10.095 E(IMPR)=36.333 E(VDW )=25.013 E(ELEC)=74.429 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=6.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6145.499 E(kin)=6461.911 temperature=374.932 | | Etotal =-12607.410 grad(E)=30.053 E(BOND)=2125.429 E(ANGL)=1776.261 | | E(DIHE)=2893.871 E(IMPR)=320.636 E(VDW )=617.538 E(ELEC)=-20455.177 | | E(HARM)=0.000 E(CDIH)=22.036 E(NCS )=0.000 E(NOE )=91.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6010.068 E(kin)=6482.085 temperature=376.102 | | Etotal =-12492.153 grad(E)=30.194 E(BOND)=2157.489 E(ANGL)=1803.802 | | E(DIHE)=2910.644 E(IMPR)=338.185 E(VDW )=615.853 E(ELEC)=-20411.266 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=76.117 | | 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)=53.992 E(kin)=41.587 temperature=2.413 | | Etotal =80.151 grad(E)=0.195 E(BOND)=45.324 E(ANGL)=28.338 | | E(DIHE)=6.664 E(IMPR)=10.898 E(VDW )=19.479 E(ELEC)=55.506 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=7.031 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5867.756 E(kin)=6511.360 temperature=377.801 | | Etotal =-12379.116 grad(E)=30.377 E(BOND)=2170.833 E(ANGL)=1828.386 | | E(DIHE)=2900.632 E(IMPR)=357.842 E(VDW )=584.465 E(ELEC)=-20314.361 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=76.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.411 E(kin)=54.548 temperature=3.165 | | Etotal =177.840 grad(E)=0.346 E(BOND)=51.166 E(ANGL)=52.392 | | E(DIHE)=13.168 E(IMPR)=33.254 E(VDW )=38.572 E(ELEC)=117.051 | | E(HARM)=0.000 E(CDIH)=3.922 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 | ------------------------------------------------------------------------------- NBONDS: found 695119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6130.602 E(kin)=6459.109 temperature=374.769 | | Etotal =-12589.710 grad(E)=30.117 E(BOND)=2177.692 E(ANGL)=1795.052 | | E(DIHE)=2900.283 E(IMPR)=315.813 E(VDW )=664.077 E(ELEC)=-20546.455 | | E(HARM)=0.000 E(CDIH)=24.197 E(NCS )=0.000 E(NOE )=79.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6102.655 E(kin)=6461.188 temperature=374.890 | | Etotal =-12563.843 grad(E)=30.079 E(BOND)=2140.162 E(ANGL)=1814.767 | | E(DIHE)=2883.366 E(IMPR)=329.303 E(VDW )=654.792 E(ELEC)=-20484.807 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=77.321 | | 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)=29.428 E(kin)=41.637 temperature=2.416 | | Etotal =45.989 grad(E)=0.179 E(BOND)=40.327 E(ANGL)=29.311 | | E(DIHE)=6.695 E(IMPR)=11.834 E(VDW )=38.220 E(ELEC)=45.708 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=4.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5946.056 E(kin)=6494.636 temperature=376.830 | | Etotal =-12440.692 grad(E)=30.278 E(BOND)=2160.609 E(ANGL)=1823.846 | | E(DIHE)=2894.877 E(IMPR)=348.329 E(VDW )=607.907 E(ELEC)=-20371.176 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=76.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.659 E(kin)=55.865 temperature=3.241 | | Etotal =171.385 grad(E)=0.332 E(BOND)=49.965 E(ANGL)=46.449 | | E(DIHE)=14.028 E(IMPR)=31.063 E(VDW )=50.772 E(ELEC)=127.618 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=5.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6173.864 E(kin)=6476.748 temperature=375.792 | | Etotal =-12650.612 grad(E)=30.098 E(BOND)=2133.007 E(ANGL)=1816.864 | | E(DIHE)=2889.260 E(IMPR)=363.767 E(VDW )=557.967 E(ELEC)=-20506.104 | | E(HARM)=0.000 E(CDIH)=19.309 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6112.004 E(kin)=6469.518 temperature=375.373 | | Etotal =-12581.523 grad(E)=30.060 E(BOND)=2144.381 E(ANGL)=1805.983 | | E(DIHE)=2896.237 E(IMPR)=337.556 E(VDW )=613.439 E(ELEC)=-20469.551 | | E(HARM)=0.000 E(CDIH)=18.145 E(NCS )=0.000 E(NOE )=72.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.456 E(kin)=42.885 temperature=2.488 | | Etotal =52.892 grad(E)=0.241 E(BOND)=47.799 E(ANGL)=28.734 | | E(DIHE)=8.759 E(IMPR)=20.337 E(VDW )=32.269 E(ELEC)=46.935 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=6.408 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5987.543 E(kin)=6488.356 temperature=376.466 | | Etotal =-12475.899 grad(E)=30.223 E(BOND)=2156.552 E(ANGL)=1819.380 | | E(DIHE)=2895.217 E(IMPR)=345.636 E(VDW )=609.290 E(ELEC)=-20395.770 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=75.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.679 E(kin)=54.026 temperature=3.135 | | Etotal =162.628 grad(E)=0.326 E(BOND)=49.929 E(ANGL)=43.409 | | E(DIHE)=12.927 E(IMPR)=29.135 E(VDW )=46.898 E(ELEC)=120.748 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=6.384 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00153 -0.00928 0.04984 ang. mom. [amu A/ps] :-144853.39068-248234.74486 -89366.36869 kin. ener. [Kcal/mol] : 0.88873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6502.364 E(kin)=5981.941 temperature=347.083 | | Etotal =-12484.305 grad(E)=30.043 E(BOND)=2100.237 E(ANGL)=1870.434 | | E(DIHE)=2889.260 E(IMPR)=509.274 E(VDW )=557.967 E(ELEC)=-20506.104 | | E(HARM)=0.000 E(CDIH)=19.309 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 | ------------------------------------------------------------------------------- NBONDS: found 700971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6974.537 E(kin)=6014.599 temperature=348.978 | | Etotal =-12989.136 grad(E)=29.660 E(BOND)=2093.235 E(ANGL)=1728.970 | | E(DIHE)=2899.418 E(IMPR)=304.073 E(VDW )=791.024 E(ELEC)=-20893.960 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=66.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6769.595 E(kin)=6091.385 temperature=353.433 | | Etotal =-12860.980 grad(E)=29.398 E(BOND)=2061.658 E(ANGL)=1735.919 | | E(DIHE)=2888.272 E(IMPR)=359.535 E(VDW )=627.567 E(ELEC)=-20626.901 | | E(HARM)=0.000 E(CDIH)=19.759 E(NCS )=0.000 E(NOE )=73.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.254 E(kin)=46.359 temperature=2.690 | | Etotal =140.426 grad(E)=0.318 E(BOND)=52.603 E(ANGL)=32.986 | | E(DIHE)=9.742 E(IMPR)=46.971 E(VDW )=89.617 E(ELEC)=157.534 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7038.120 E(kin)=6014.827 temperature=348.991 | | Etotal =-13052.947 grad(E)=29.212 E(BOND)=2066.327 E(ANGL)=1754.339 | | E(DIHE)=2888.984 E(IMPR)=334.103 E(VDW )=817.557 E(ELEC)=-21020.898 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=88.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7053.276 E(kin)=6038.886 temperature=350.387 | | Etotal =-13092.162 grad(E)=29.082 E(BOND)=2040.663 E(ANGL)=1692.626 | | E(DIHE)=2883.333 E(IMPR)=327.066 E(VDW )=766.874 E(ELEC)=-20892.053 | | E(HARM)=0.000 E(CDIH)=18.660 E(NCS )=0.000 E(NOE )=70.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.125 E(kin)=42.869 temperature=2.487 | | Etotal =43.879 grad(E)=0.227 E(BOND)=42.872 E(ANGL)=35.388 | | E(DIHE)=4.992 E(IMPR)=10.925 E(VDW )=28.724 E(ELEC)=59.684 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=6.905 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6911.435 E(kin)=6065.136 temperature=351.910 | | Etotal =-12976.571 grad(E)=29.240 E(BOND)=2051.160 E(ANGL)=1714.273 | | E(DIHE)=2885.802 E(IMPR)=343.300 E(VDW )=697.221 E(ELEC)=-20759.477 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=71.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.162 E(kin)=51.793 temperature=3.005 | | Etotal =155.511 grad(E)=0.318 E(BOND)=49.120 E(ANGL)=40.481 | | E(DIHE)=8.125 E(IMPR)=37.768 E(VDW )=96.331 E(ELEC)=178.230 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7097.853 E(kin)=5980.812 temperature=347.017 | | Etotal =-13078.665 grad(E)=29.132 E(BOND)=2016.212 E(ANGL)=1745.609 | | E(DIHE)=2891.912 E(IMPR)=337.227 E(VDW )=812.948 E(ELEC)=-20975.642 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=72.734 | | 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)=-7116.259 E(kin)=6038.605 temperature=350.371 | | Etotal =-13154.864 grad(E)=28.965 E(BOND)=2033.251 E(ANGL)=1684.655 | | E(DIHE)=2890.856 E(IMPR)=322.890 E(VDW )=742.182 E(ELEC)=-20921.814 | | E(HARM)=0.000 E(CDIH)=18.577 E(NCS )=0.000 E(NOE )=74.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.576 E(kin)=44.996 temperature=2.611 | | Etotal =50.258 grad(E)=0.246 E(BOND)=38.837 E(ANGL)=40.824 | | E(DIHE)=5.329 E(IMPR)=15.020 E(VDW )=52.287 E(ELEC)=50.619 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=5.538 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6979.710 E(kin)=6056.292 temperature=351.397 | | Etotal =-13036.002 grad(E)=29.148 E(BOND)=2045.190 E(ANGL)=1704.400 | | E(DIHE)=2887.487 E(IMPR)=336.497 E(VDW )=712.208 E(ELEC)=-20813.589 | | E(HARM)=0.000 E(CDIH)=18.999 E(NCS )=0.000 E(NOE )=72.806 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.085 E(kin)=51.182 temperature=2.970 | | Etotal =155.011 grad(E)=0.323 E(BOND)=46.718 E(ANGL)=42.930 | | E(DIHE)=7.691 E(IMPR)=33.447 E(VDW )=86.874 E(ELEC)=166.996 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=5.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7081.183 E(kin)=6021.519 temperature=349.379 | | Etotal =-13102.702 grad(E)=29.000 E(BOND)=1988.237 E(ANGL)=1696.995 | | E(DIHE)=2886.238 E(IMPR)=336.953 E(VDW )=795.691 E(ELEC)=-20908.491 | | E(HARM)=0.000 E(CDIH)=21.216 E(NCS )=0.000 E(NOE )=80.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7105.135 E(kin)=6031.135 temperature=349.937 | | Etotal =-13136.269 grad(E)=28.963 E(BOND)=2029.279 E(ANGL)=1694.851 | | E(DIHE)=2892.261 E(IMPR)=323.069 E(VDW )=768.924 E(ELEC)=-20935.809 | | E(HARM)=0.000 E(CDIH)=18.103 E(NCS )=0.000 E(NOE )=73.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.305 E(kin)=44.203 temperature=2.565 | | Etotal =45.636 grad(E)=0.193 E(BOND)=44.725 E(ANGL)=36.653 | | E(DIHE)=5.985 E(IMPR)=18.297 E(VDW )=25.178 E(ELEC)=40.626 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=2.503 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7011.066 E(kin)=6050.003 temperature=351.032 | | Etotal =-13061.069 grad(E)=29.102 E(BOND)=2041.213 E(ANGL)=1702.013 | | E(DIHE)=2888.680 E(IMPR)=333.140 E(VDW )=726.387 E(ELEC)=-20844.144 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=72.868 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.227 E(kin)=50.714 temperature=2.942 | | Etotal =142.923 grad(E)=0.307 E(BOND)=46.738 E(ANGL)=41.656 | | E(DIHE)=7.589 E(IMPR)=30.928 E(VDW )=80.137 E(ELEC)=155.336 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.02858 0.00402 -0.01038 ang. mom. [amu A/ps] :-147133.89757 70985.27183-130090.80999 kin. ener. [Kcal/mol] : 0.32500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7350.533 E(kin)=5604.427 temperature=325.179 | | Etotal =-12954.960 grad(E)=29.053 E(BOND)=1954.014 E(ANGL)=1744.179 | | E(DIHE)=2886.238 E(IMPR)=471.733 E(VDW )=795.691 E(ELEC)=-20908.491 | | E(HARM)=0.000 E(CDIH)=21.216 E(NCS )=0.000 E(NOE )=80.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8020.559 E(kin)=5667.312 temperature=328.828 | | Etotal =-13687.870 grad(E)=27.844 E(BOND)=1891.683 E(ANGL)=1564.509 | | E(DIHE)=2908.885 E(IMPR)=320.912 E(VDW )=697.744 E(ELEC)=-21148.028 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=62.575 | | 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)=-7745.156 E(kin)=5684.525 temperature=329.826 | | Etotal =-13429.681 grad(E)=28.183 E(BOND)=1953.176 E(ANGL)=1615.226 | | E(DIHE)=2904.012 E(IMPR)=338.564 E(VDW )=713.143 E(ELEC)=-21047.416 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=72.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.012 E(kin)=46.077 temperature=2.673 | | Etotal =176.335 grad(E)=0.312 E(BOND)=42.379 E(ANGL)=41.278 | | E(DIHE)=12.374 E(IMPR)=27.272 E(VDW )=34.195 E(ELEC)=89.933 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=5.645 | | 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 708637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8214.951 E(kin)=5567.292 temperature=323.024 | | Etotal =-13782.243 grad(E)=27.793 E(BOND)=1938.865 E(ANGL)=1545.783 | | E(DIHE)=2914.352 E(IMPR)=307.754 E(VDW )=860.797 E(ELEC)=-21453.334 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=87.841 | | 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)=-8131.007 E(kin)=5623.219 temperature=326.269 | | Etotal =-13754.226 grad(E)=27.665 E(BOND)=1911.774 E(ANGL)=1547.504 | | E(DIHE)=2905.560 E(IMPR)=321.908 E(VDW )=772.439 E(ELEC)=-21308.541 | | E(HARM)=0.000 E(CDIH)=19.779 E(NCS )=0.000 E(NOE )=75.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.002 E(kin)=37.652 temperature=2.185 | | Etotal =61.858 grad(E)=0.209 E(BOND)=35.766 E(ANGL)=34.651 | | E(DIHE)=10.005 E(IMPR)=16.337 E(VDW )=54.706 E(ELEC)=111.191 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7938.081 E(kin)=5653.872 temperature=328.048 | | Etotal =-13591.954 grad(E)=27.924 E(BOND)=1932.475 E(ANGL)=1581.365 | | E(DIHE)=2904.786 E(IMPR)=330.236 E(VDW )=742.791 E(ELEC)=-21177.979 | | E(HARM)=0.000 E(CDIH)=20.552 E(NCS )=0.000 E(NOE )=73.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.942 E(kin)=52.057 temperature=3.020 | | Etotal =209.267 grad(E)=0.371 E(BOND)=44.341 E(ANGL)=50.979 | | E(DIHE)=11.278 E(IMPR)=23.972 E(VDW )=54.406 E(ELEC)=165.143 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=7.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8173.981 E(kin)=5594.135 temperature=324.582 | | Etotal =-13768.117 grad(E)=27.741 E(BOND)=1939.495 E(ANGL)=1529.077 | | E(DIHE)=2893.829 E(IMPR)=317.448 E(VDW )=916.235 E(ELEC)=-21451.996 | | E(HARM)=0.000 E(CDIH)=21.952 E(NCS )=0.000 E(NOE )=65.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8187.324 E(kin)=5596.603 temperature=324.725 | | Etotal =-13783.928 grad(E)=27.612 E(BOND)=1914.479 E(ANGL)=1546.829 | | E(DIHE)=2897.018 E(IMPR)=311.126 E(VDW )=833.201 E(ELEC)=-21382.789 | | E(HARM)=0.000 E(CDIH)=21.079 E(NCS )=0.000 E(NOE )=75.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.078 E(kin)=26.114 temperature=1.515 | | Etotal =30.613 grad(E)=0.134 E(BOND)=33.504 E(ANGL)=34.192 | | E(DIHE)=7.508 E(IMPR)=12.282 E(VDW )=39.949 E(ELEC)=47.350 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8021.162 E(kin)=5634.782 temperature=326.940 | | Etotal =-13655.945 grad(E)=27.820 E(BOND)=1926.476 E(ANGL)=1569.853 | | E(DIHE)=2902.197 E(IMPR)=323.866 E(VDW )=772.928 E(ELEC)=-21246.249 | | E(HARM)=0.000 E(CDIH)=20.727 E(NCS )=0.000 E(NOE )=74.256 | | 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 150 steps ----------------------- | E(kin)+E(total)=230.167 E(kin)=52.562 temperature=3.050 | | Etotal =194.158 grad(E)=0.346 E(BOND)=41.915 E(ANGL)=48.860 | | E(DIHE)=10.817 E(IMPR)=22.684 E(VDW )=65.740 E(ELEC)=168.079 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8284.475 E(kin)=5619.771 temperature=326.069 | | Etotal =-13904.246 grad(E)=27.398 E(BOND)=1930.615 E(ANGL)=1521.360 | | E(DIHE)=2892.425 E(IMPR)=319.687 E(VDW )=840.582 E(ELEC)=-21506.896 | | E(HARM)=0.000 E(CDIH)=22.982 E(NCS )=0.000 E(NOE )=74.998 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8248.974 E(kin)=5615.161 temperature=325.802 | | Etotal =-13864.135 grad(E)=27.522 E(BOND)=1908.946 E(ANGL)=1562.263 | | E(DIHE)=2894.637 E(IMPR)=310.199 E(VDW )=830.897 E(ELEC)=-21467.819 | | E(HARM)=0.000 E(CDIH)=21.624 E(NCS )=0.000 E(NOE )=75.116 | | 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)=33.035 E(kin)=21.795 temperature=1.265 | | Etotal =30.399 grad(E)=0.108 E(BOND)=36.707 E(ANGL)=21.270 | | E(DIHE)=9.437 E(IMPR)=13.909 E(VDW )=27.403 E(ELEC)=28.974 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8078.115 E(kin)=5629.877 temperature=326.655 | | Etotal =-13707.992 grad(E)=27.745 E(BOND)=1922.094 E(ANGL)=1567.955 | | E(DIHE)=2900.307 E(IMPR)=320.449 E(VDW )=787.420 E(ELEC)=-21301.641 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=74.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.017 E(kin)=47.571 temperature=2.760 | | Etotal =191.392 grad(E)=0.330 E(BOND)=41.378 E(ANGL)=43.754 | | E(DIHE)=10.988 E(IMPR)=21.663 E(VDW )=63.711 E(ELEC)=174.936 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=6.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.02316 -0.00227 -0.01240 ang. mom. [amu A/ps] : 123366.28844 28593.14292 7934.46561 kin. ener. [Kcal/mol] : 0.24014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8567.006 E(kin)=5196.954 temperature=301.537 | | Etotal =-13763.960 grad(E)=27.552 E(BOND)=1897.452 E(ANGL)=1569.474 | | E(DIHE)=2892.425 E(IMPR)=445.021 E(VDW )=840.582 E(ELEC)=-21506.896 | | E(HARM)=0.000 E(CDIH)=22.982 E(NCS )=0.000 E(NOE )=74.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9040.589 E(kin)=5203.615 temperature=301.923 | | Etotal =-14244.204 grad(E)=26.956 E(BOND)=1872.420 E(ANGL)=1468.399 | | E(DIHE)=2882.276 E(IMPR)=301.246 E(VDW )=910.019 E(ELEC)=-21769.569 | | E(HARM)=0.000 E(CDIH)=19.161 E(NCS )=0.000 E(NOE )=71.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8840.884 E(kin)=5228.950 temperature=303.393 | | Etotal =-14069.834 grad(E)=27.235 E(BOND)=1896.482 E(ANGL)=1502.278 | | E(DIHE)=2896.223 E(IMPR)=323.939 E(VDW )=894.773 E(ELEC)=-21677.473 | | E(HARM)=0.000 E(CDIH)=20.720 E(NCS )=0.000 E(NOE )=73.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.919 E(kin)=33.423 temperature=1.939 | | Etotal =138.416 grad(E)=0.230 E(BOND)=30.625 E(ANGL)=38.998 | | E(DIHE)=6.556 E(IMPR)=26.211 E(VDW )=36.063 E(ELEC)=103.960 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9195.192 E(kin)=5208.691 temperature=302.218 | | Etotal =-14403.884 grad(E)=26.886 E(BOND)=1851.393 E(ANGL)=1478.054 | | E(DIHE)=2884.955 E(IMPR)=275.658 E(VDW )=875.066 E(ELEC)=-21862.519 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=72.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9115.472 E(kin)=5190.234 temperature=301.147 | | Etotal =-14305.705 grad(E)=26.872 E(BOND)=1869.571 E(ANGL)=1454.938 | | E(DIHE)=2888.664 E(IMPR)=300.233 E(VDW )=919.624 E(ELEC)=-21835.050 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.318 E(kin)=28.141 temperature=1.633 | | Etotal =56.083 grad(E)=0.206 E(BOND)=22.926 E(ANGL)=30.940 | | E(DIHE)=4.550 E(IMPR)=8.962 E(VDW )=24.696 E(ELEC)=52.577 | | E(HARM)=0.000 E(CDIH)=2.523 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8978.178 E(kin)=5209.592 temperature=302.270 | | Etotal =-14187.770 grad(E)=27.054 E(BOND)=1883.027 E(ANGL)=1478.608 | | E(DIHE)=2892.443 E(IMPR)=312.086 E(VDW )=907.198 E(ELEC)=-21756.261 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=74.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.246 E(kin)=36.459 temperature=2.115 | | Etotal =158.307 grad(E)=0.284 E(BOND)=30.212 E(ANGL)=42.418 | | E(DIHE)=6.792 E(IMPR)=22.894 E(VDW )=33.311 E(ELEC)=113.990 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=5.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9285.254 E(kin)=5179.651 temperature=300.533 | | Etotal =-14464.904 grad(E)=26.677 E(BOND)=1890.699 E(ANGL)=1422.435 | | E(DIHE)=2912.255 E(IMPR)=286.179 E(VDW )=870.499 E(ELEC)=-21948.874 | | E(HARM)=0.000 E(CDIH)=23.030 E(NCS )=0.000 E(NOE )=78.871 | | 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)=-9239.686 E(kin)=5180.699 temperature=300.593 | | Etotal =-14420.385 grad(E)=26.634 E(BOND)=1855.816 E(ANGL)=1450.434 | | E(DIHE)=2905.770 E(IMPR)=283.402 E(VDW )=861.198 E(ELEC)=-21872.406 | | E(HARM)=0.000 E(CDIH)=19.971 E(NCS )=0.000 E(NOE )=75.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.079 E(kin)=22.214 temperature=1.289 | | Etotal =32.685 grad(E)=0.132 E(BOND)=23.557 E(ANGL)=23.171 | | E(DIHE)=7.133 E(IMPR)=11.738 E(VDW )=6.603 E(ELEC)=39.377 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9065.347 E(kin)=5199.961 temperature=301.711 | | Etotal =-14265.308 grad(E)=26.914 E(BOND)=1873.957 E(ANGL)=1469.216 | | E(DIHE)=2896.886 E(IMPR)=302.525 E(VDW )=891.865 E(ELEC)=-21794.976 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=74.943 | | 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)=190.497 E(kin)=35.159 temperature=2.040 | | Etotal =170.552 grad(E)=0.314 E(BOND)=30.952 E(ANGL)=39.432 | | E(DIHE)=9.337 E(IMPR)=24.046 E(VDW )=34.993 E(ELEC)=110.349 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9265.065 E(kin)=5108.576 temperature=296.409 | | Etotal =-14373.641 grad(E)=26.903 E(BOND)=1917.068 E(ANGL)=1435.507 | | E(DIHE)=2894.618 E(IMPR)=304.555 E(VDW )=907.331 E(ELEC)=-21932.084 | | E(HARM)=0.000 E(CDIH)=24.651 E(NCS )=0.000 E(NOE )=74.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9275.923 E(kin)=5166.256 temperature=299.755 | | Etotal =-14442.178 grad(E)=26.626 E(BOND)=1854.243 E(ANGL)=1446.182 | | E(DIHE)=2898.234 E(IMPR)=298.926 E(VDW )=874.668 E(ELEC)=-21915.078 | | E(HARM)=0.000 E(CDIH)=24.077 E(NCS )=0.000 E(NOE )=76.570 | | 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)=15.246 E(kin)=28.088 temperature=1.630 | | Etotal =29.725 grad(E)=0.124 E(BOND)=26.710 E(ANGL)=21.019 | | E(DIHE)=10.767 E(IMPR)=10.907 E(VDW )=23.861 E(ELEC)=25.952 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9117.991 E(kin)=5191.535 temperature=301.222 | | Etotal =-14309.526 grad(E)=26.842 E(BOND)=1869.028 E(ANGL)=1463.458 | | E(DIHE)=2897.223 E(IMPR)=301.625 E(VDW )=887.566 E(ELEC)=-21825.002 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=75.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.651 E(kin)=36.570 temperature=2.122 | | Etotal =167.040 grad(E)=0.305 E(BOND)=31.141 E(ANGL)=37.096 | | E(DIHE)=9.732 E(IMPR)=21.583 E(VDW )=33.409 E(ELEC)=109.571 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=4.991 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00564 -0.00261 0.01772 ang. mom. [amu A/ps] :-212319.02156 39081.65934-239617.59813 kin. ener. [Kcal/mol] : 0.12184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9572.409 E(kin)=4684.277 temperature=271.790 | | Etotal =-14256.686 grad(E)=27.166 E(BOND)=1885.460 E(ANGL)=1482.502 | | E(DIHE)=2894.618 E(IMPR)=406.122 E(VDW )=907.331 E(ELEC)=-21932.084 | | E(HARM)=0.000 E(CDIH)=24.651 E(NCS )=0.000 E(NOE )=74.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9982.582 E(kin)=4762.277 temperature=276.316 | | Etotal =-14744.859 grad(E)=26.069 E(BOND)=1785.527 E(ANGL)=1367.616 | | E(DIHE)=2892.673 E(IMPR)=275.789 E(VDW )=807.252 E(ELEC)=-21975.365 | | E(HARM)=0.000 E(CDIH)=21.486 E(NCS )=0.000 E(NOE )=80.163 | | 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)=-9841.762 E(kin)=4790.602 temperature=277.959 | | Etotal =-14632.364 grad(E)=26.259 E(BOND)=1816.485 E(ANGL)=1383.634 | | E(DIHE)=2901.990 E(IMPR)=302.254 E(VDW )=814.120 E(ELEC)=-21947.535 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=75.082 | | 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)=131.011 E(kin)=42.158 temperature=2.446 | | Etotal =106.840 grad(E)=0.211 E(BOND)=27.348 E(ANGL)=29.633 | | E(DIHE)=7.934 E(IMPR)=23.216 E(VDW )=48.337 E(ELEC)=22.852 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=8.235 | | 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 714386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10153.707 E(kin)=4702.240 temperature=272.832 | | Etotal =-14855.947 grad(E)=25.990 E(BOND)=1811.119 E(ANGL)=1338.862 | | E(DIHE)=2884.065 E(IMPR)=270.740 E(VDW )=883.778 E(ELEC)=-22137.428 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=78.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10083.772 E(kin)=4759.063 temperature=276.129 | | Etotal =-14842.834 grad(E)=25.930 E(BOND)=1797.632 E(ANGL)=1348.999 | | E(DIHE)=2886.785 E(IMPR)=278.591 E(VDW )=865.657 E(ELEC)=-22116.485 | | E(HARM)=0.000 E(CDIH)=17.841 E(NCS )=0.000 E(NOE )=78.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.095 E(kin)=28.002 temperature=1.625 | | Etotal =56.226 grad(E)=0.148 E(BOND)=23.228 E(ANGL)=18.832 | | E(DIHE)=9.092 E(IMPR)=14.078 E(VDW )=30.221 E(ELEC)=64.367 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=4.846 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9962.767 E(kin)=4774.832 temperature=277.044 | | Etotal =-14737.599 grad(E)=26.094 E(BOND)=1807.059 E(ANGL)=1366.317 | | E(DIHE)=2894.387 E(IMPR)=290.422 E(VDW )=839.888 E(ELEC)=-22032.010 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=76.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.651 E(kin)=39.107 temperature=2.269 | | Etotal =135.508 grad(E)=0.246 E(BOND)=27.067 E(ANGL)=30.270 | | E(DIHE)=11.428 E(IMPR)=22.551 E(VDW )=47.842 E(ELEC)=97.308 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.928 | | 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 715102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10283.499 E(kin)=4789.464 temperature=277.893 | | Etotal =-15072.963 grad(E)=25.624 E(BOND)=1783.700 E(ANGL)=1292.089 | | E(DIHE)=2882.825 E(IMPR)=247.024 E(VDW )=893.407 E(ELEC)=-22258.354 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=69.684 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10193.220 E(kin)=4757.646 temperature=276.047 | | Etotal =-14950.865 grad(E)=25.792 E(BOND)=1779.855 E(ANGL)=1335.254 | | E(DIHE)=2882.683 E(IMPR)=272.780 E(VDW )=939.295 E(ELEC)=-22256.314 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=78.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.308 E(kin)=29.220 temperature=1.695 | | Etotal =67.835 grad(E)=0.134 E(BOND)=27.190 E(ANGL)=23.162 | | E(DIHE)=4.598 E(IMPR)=11.022 E(VDW )=27.524 E(ELEC)=64.818 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10039.585 E(kin)=4769.103 temperature=276.712 | | Etotal =-14808.688 grad(E)=25.994 E(BOND)=1797.991 E(ANGL)=1355.963 | | E(DIHE)=2890.486 E(IMPR)=284.542 E(VDW )=873.024 E(ELEC)=-22106.778 | | E(HARM)=0.000 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=77.316 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.438 E(kin)=37.011 temperature=2.147 | | Etotal =154.540 grad(E)=0.258 E(BOND)=29.988 E(ANGL)=31.687 | | E(DIHE)=11.160 E(IMPR)=21.183 E(VDW )=63.043 E(ELEC)=137.454 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=6.386 | | 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 717047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10319.324 E(kin)=4729.705 temperature=274.426 | | Etotal =-15049.030 grad(E)=25.538 E(BOND)=1779.274 E(ANGL)=1347.521 | | E(DIHE)=2892.245 E(IMPR)=271.360 E(VDW )=967.878 E(ELEC)=-22392.158 | | E(HARM)=0.000 E(CDIH)=15.431 E(NCS )=0.000 E(NOE )=69.419 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10361.943 E(kin)=4742.009 temperature=275.140 | | Etotal =-15103.952 grad(E)=25.578 E(BOND)=1768.018 E(ANGL)=1318.758 | | E(DIHE)=2891.350 E(IMPR)=275.632 E(VDW )=912.747 E(ELEC)=-22359.258 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=71.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.881 E(kin)=30.508 temperature=1.770 | | Etotal =33.687 grad(E)=0.137 E(BOND)=21.413 E(ANGL)=20.828 | | E(DIHE)=9.321 E(IMPR)=13.194 E(VDW )=23.150 E(ELEC)=38.169 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10120.174 E(kin)=4762.330 temperature=276.319 | | Etotal =-14882.504 grad(E)=25.890 E(BOND)=1790.498 E(ANGL)=1346.661 | | E(DIHE)=2890.702 E(IMPR)=282.314 E(VDW )=882.955 E(ELEC)=-22169.898 | | E(HARM)=0.000 E(CDIH)=18.417 E(NCS )=0.000 E(NOE )=75.848 | | 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)=204.225 E(kin)=37.386 temperature=2.169 | | Etotal =185.855 grad(E)=0.295 E(BOND)=30.944 E(ANGL)=33.482 | | E(DIHE)=10.737 E(IMPR)=19.873 E(VDW )=58.401 E(ELEC)=162.748 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=6.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.01402 -0.01799 0.03829 ang. mom. [amu A/ps] : 31315.64114 -25915.33752 -4567.75881 kin. ener. [Kcal/mol] : 0.68636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10704.158 E(kin)=4242.685 temperature=246.168 | | Etotal =-14946.842 grad(E)=25.950 E(BOND)=1750.240 E(ANGL)=1391.796 | | E(DIHE)=2892.245 E(IMPR)=358.305 E(VDW )=967.878 E(ELEC)=-22392.158 | | E(HARM)=0.000 E(CDIH)=15.431 E(NCS )=0.000 E(NOE )=69.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11178.823 E(kin)=4316.329 temperature=250.441 | | Etotal =-15495.152 grad(E)=24.727 E(BOND)=1636.926 E(ANGL)=1225.441 | | E(DIHE)=2907.885 E(IMPR)=268.246 E(VDW )=1005.287 E(ELEC)=-22628.047 | | E(HARM)=0.000 E(CDIH)=21.975 E(NCS )=0.000 E(NOE )=67.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10975.710 E(kin)=4367.712 temperature=253.422 | | Etotal =-15343.422 grad(E)=24.900 E(BOND)=1678.762 E(ANGL)=1260.074 | | E(DIHE)=2901.673 E(IMPR)=268.168 E(VDW )=944.818 E(ELEC)=-22487.462 | | E(HARM)=0.000 E(CDIH)=17.580 E(NCS )=0.000 E(NOE )=72.967 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.341 E(kin)=31.066 temperature=1.802 | | Etotal =132.388 grad(E)=0.250 E(BOND)=22.998 E(ANGL)=39.827 | | E(DIHE)=4.000 E(IMPR)=15.197 E(VDW )=39.185 E(ELEC)=95.155 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11219.150 E(kin)=4283.907 temperature=248.560 | | Etotal =-15503.057 grad(E)=24.707 E(BOND)=1658.814 E(ANGL)=1235.266 | | E(DIHE)=2886.411 E(IMPR)=251.922 E(VDW )=1065.054 E(ELEC)=-22690.762 | | E(HARM)=0.000 E(CDIH)=15.051 E(NCS )=0.000 E(NOE )=75.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11210.325 E(kin)=4312.844 temperature=250.239 | | Etotal =-15523.169 grad(E)=24.561 E(BOND)=1653.025 E(ANGL)=1237.148 | | E(DIHE)=2888.489 E(IMPR)=258.652 E(VDW )=1053.862 E(ELEC)=-22707.232 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=72.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.155 E(kin)=25.097 temperature=1.456 | | Etotal =25.615 grad(E)=0.214 E(BOND)=22.560 E(ANGL)=17.998 | | E(DIHE)=7.322 E(IMPR)=8.409 E(VDW )=26.534 E(ELEC)=25.279 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11093.017 E(kin)=4340.278 temperature=251.831 | | Etotal =-15433.295 grad(E)=24.731 E(BOND)=1665.893 E(ANGL)=1248.611 | | E(DIHE)=2895.081 E(IMPR)=263.410 E(VDW )=999.340 E(ELEC)=-22597.347 | | E(HARM)=0.000 E(CDIH)=19.099 E(NCS )=0.000 E(NOE )=72.619 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.130 E(kin)=39.371 temperature=2.284 | | Etotal =131.029 grad(E)=0.288 E(BOND)=26.163 E(ANGL)=32.961 | | E(DIHE)=8.846 E(IMPR)=13.170 E(VDW )=63.972 E(ELEC)=130.083 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=6.412 | | 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 721474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11314.659 E(kin)=4297.270 temperature=249.335 | | Etotal =-15611.928 grad(E)=24.487 E(BOND)=1615.079 E(ANGL)=1269.746 | | E(DIHE)=2867.876 E(IMPR)=257.849 E(VDW )=980.281 E(ELEC)=-22691.813 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=75.658 | | 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)=-11288.021 E(kin)=4320.871 temperature=250.705 | | Etotal =-15608.892 grad(E)=24.412 E(BOND)=1648.902 E(ANGL)=1228.987 | | E(DIHE)=2872.968 E(IMPR)=245.497 E(VDW )=993.622 E(ELEC)=-22691.951 | | E(HARM)=0.000 E(CDIH)=19.414 E(NCS )=0.000 E(NOE )=73.670 | | 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)=26.453 E(kin)=32.204 temperature=1.869 | | Etotal =30.361 grad(E)=0.141 E(BOND)=26.956 E(ANGL)=17.675 | | E(DIHE)=5.498 E(IMPR)=12.174 E(VDW )=36.509 E(ELEC)=33.654 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11158.018 E(kin)=4333.809 temperature=251.455 | | Etotal =-15491.827 grad(E)=24.625 E(BOND)=1660.229 E(ANGL)=1242.069 | | E(DIHE)=2887.710 E(IMPR)=257.439 E(VDW )=997.434 E(ELEC)=-22628.882 | | E(HARM)=0.000 E(CDIH)=19.204 E(NCS )=0.000 E(NOE )=72.969 | | 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)=158.566 E(kin)=38.247 temperature=2.219 | | Etotal =136.400 grad(E)=0.291 E(BOND)=27.617 E(ANGL)=30.233 | | E(DIHE)=13.073 E(IMPR)=15.373 E(VDW )=56.390 E(ELEC)=116.822 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=5.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11320.934 E(kin)=4288.666 temperature=248.836 | | Etotal =-15609.599 grad(E)=24.625 E(BOND)=1658.243 E(ANGL)=1207.946 | | E(DIHE)=2856.295 E(IMPR)=269.002 E(VDW )=1029.397 E(ELEC)=-22721.540 | | E(HARM)=0.000 E(CDIH)=23.088 E(NCS )=0.000 E(NOE )=67.970 | | 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)=-11299.347 E(kin)=4309.528 temperature=250.047 | | Etotal =-15608.876 grad(E)=24.441 E(BOND)=1651.712 E(ANGL)=1224.061 | | E(DIHE)=2872.205 E(IMPR)=254.469 E(VDW )=981.805 E(ELEC)=-22687.496 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=74.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.248 E(kin)=30.210 temperature=1.753 | | Etotal =32.276 grad(E)=0.228 E(BOND)=17.448 E(ANGL)=20.592 | | E(DIHE)=6.159 E(IMPR)=8.808 E(VDW )=20.961 E(ELEC)=25.916 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=7.569 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11193.351 E(kin)=4327.739 temperature=251.103 | | Etotal =-15521.089 grad(E)=24.579 E(BOND)=1658.100 E(ANGL)=1237.567 | | E(DIHE)=2883.834 E(IMPR)=256.696 E(VDW )=993.527 E(ELEC)=-22643.535 | | E(HARM)=0.000 E(CDIH)=19.260 E(NCS )=0.000 E(NOE )=73.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.510 E(kin)=37.892 temperature=2.199 | | Etotal =129.549 grad(E)=0.287 E(BOND)=25.725 E(ANGL)=29.195 | | E(DIHE)=13.518 E(IMPR)=14.082 E(VDW )=50.404 E(ELEC)=105.108 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00399 0.01483 0.00378 ang. mom. [amu A/ps] : -32982.93401 53102.43475 44401.35126 kin. ener. [Kcal/mol] : 0.08643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11571.323 E(kin)=3938.417 temperature=228.514 | | Etotal =-15509.740 grad(E)=25.229 E(BOND)=1632.522 E(ANGL)=1247.244 | | E(DIHE)=2856.295 E(IMPR)=355.285 E(VDW )=1029.397 E(ELEC)=-22721.540 | | E(HARM)=0.000 E(CDIH)=23.088 E(NCS )=0.000 E(NOE )=67.970 | | 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 727595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12151.089 E(kin)=3897.518 temperature=226.141 | | Etotal =-16048.608 grad(E)=23.722 E(BOND)=1553.348 E(ANGL)=1138.092 | | E(DIHE)=2879.137 E(IMPR)=244.931 E(VDW )=1041.775 E(ELEC)=-22997.874 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=75.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11955.956 E(kin)=3947.381 temperature=229.034 | | Etotal =-15903.337 grad(E)=24.027 E(BOND)=1594.936 E(ANGL)=1147.893 | | E(DIHE)=2870.307 E(IMPR)=253.946 E(VDW )=1025.706 E(ELEC)=-22885.947 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=72.062 | | 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)=159.717 E(kin)=46.357 temperature=2.690 | | Etotal =118.416 grad(E)=0.275 E(BOND)=31.358 E(ANGL)=27.095 | | E(DIHE)=6.167 E(IMPR)=18.557 E(VDW )=11.121 E(ELEC)=90.441 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=9.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12344.059 E(kin)=3935.766 temperature=228.360 | | Etotal =-16279.825 grad(E)=23.135 E(BOND)=1486.736 E(ANGL)=1130.501 | | E(DIHE)=2882.021 E(IMPR)=223.415 E(VDW )=1074.419 E(ELEC)=-23156.189 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=63.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12260.107 E(kin)=3902.006 temperature=226.401 | | Etotal =-16162.113 grad(E)=23.553 E(BOND)=1560.081 E(ANGL)=1112.116 | | E(DIHE)=2880.286 E(IMPR)=238.446 E(VDW )=1080.119 E(ELEC)=-23120.748 | | E(HARM)=0.000 E(CDIH)=17.577 E(NCS )=0.000 E(NOE )=70.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.139 E(kin)=25.363 temperature=1.472 | | Etotal =58.696 grad(E)=0.249 E(BOND)=26.329 E(ANGL)=21.398 | | E(DIHE)=4.795 E(IMPR)=12.310 E(VDW )=15.474 E(ELEC)=53.991 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12108.032 E(kin)=3924.693 temperature=227.718 | | Etotal =-16032.725 grad(E)=23.790 E(BOND)=1577.508 E(ANGL)=1130.004 | | E(DIHE)=2875.296 E(IMPR)=246.196 E(VDW )=1052.912 E(ELEC)=-23003.348 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=71.036 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.685 E(kin)=43.713 temperature=2.536 | | Etotal =159.609 grad(E)=0.354 E(BOND)=33.793 E(ANGL)=30.266 | | E(DIHE)=7.444 E(IMPR)=17.550 E(VDW )=30.360 E(ELEC)=139.033 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=7.399 | | 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 730382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12415.865 E(kin)=3933.793 temperature=228.246 | | Etotal =-16349.658 grad(E)=22.981 E(BOND)=1502.682 E(ANGL)=1080.335 | | E(DIHE)=2891.813 E(IMPR)=240.772 E(VDW )=1103.219 E(ELEC)=-23257.261 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=70.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12373.150 E(kin)=3886.493 temperature=225.501 | | Etotal =-16259.643 grad(E)=23.382 E(BOND)=1547.011 E(ANGL)=1111.305 | | E(DIHE)=2881.545 E(IMPR)=238.395 E(VDW )=1108.386 E(ELEC)=-23228.997 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=65.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.199 E(kin)=23.431 temperature=1.360 | | Etotal =33.529 grad(E)=0.234 E(BOND)=23.440 E(ANGL)=14.966 | | E(DIHE)=7.761 E(IMPR)=8.004 E(VDW )=12.974 E(ELEC)=38.799 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=4.034 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12196.404 E(kin)=3911.960 temperature=226.979 | | Etotal =-16108.364 grad(E)=23.654 E(BOND)=1567.342 E(ANGL)=1123.771 | | E(DIHE)=2877.379 E(IMPR)=243.596 E(VDW )=1071.403 E(ELEC)=-23078.564 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=69.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.871 E(kin)=42.204 temperature=2.449 | | Etotal =169.708 grad(E)=0.372 E(BOND)=33.929 E(ANGL)=27.623 | | E(DIHE)=8.105 E(IMPR)=15.499 E(VDW )=36.803 E(ELEC)=157.174 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=6.930 | | 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 732901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12486.833 E(kin)=3932.587 temperature=228.176 | | Etotal =-16419.420 grad(E)=23.105 E(BOND)=1521.813 E(ANGL)=1064.692 | | E(DIHE)=2867.614 E(IMPR)=228.779 E(VDW )=1182.236 E(ELEC)=-23374.716 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=74.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12441.355 E(kin)=3887.106 temperature=225.537 | | Etotal =-16328.462 grad(E)=23.329 E(BOND)=1548.269 E(ANGL)=1100.475 | | E(DIHE)=2876.758 E(IMPR)=234.426 E(VDW )=1145.375 E(ELEC)=-23322.784 | | E(HARM)=0.000 E(CDIH)=17.433 E(NCS )=0.000 E(NOE )=71.586 | | 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)=13.030 E(kin)=21.157 temperature=1.228 | | Etotal =30.023 grad(E)=0.190 E(BOND)=21.361 E(ANGL)=21.234 | | E(DIHE)=7.069 E(IMPR)=7.416 E(VDW )=29.015 E(ELEC)=36.891 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12257.642 E(kin)=3905.746 temperature=226.618 | | Etotal =-16163.389 grad(E)=23.573 E(BOND)=1562.574 E(ANGL)=1117.947 | | E(DIHE)=2877.224 E(IMPR)=241.303 E(VDW )=1089.896 E(ELEC)=-23139.619 | | E(HARM)=0.000 E(CDIH)=17.422 E(NCS )=0.000 E(NOE )=69.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.588 E(kin)=39.543 temperature=2.294 | | Etotal =175.809 grad(E)=0.364 E(BOND)=32.337 E(ANGL)=28.049 | | E(DIHE)=7.864 E(IMPR)=14.480 E(VDW )=47.458 E(ELEC)=173.352 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00334 0.01287 -0.02310 ang. mom. [amu A/ps] : 156591.52674 136834.51240 116566.92602 kin. ener. [Kcal/mol] : 0.24534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12905.274 E(kin)=3482.003 temperature=202.032 | | Etotal =-16387.276 grad(E)=23.257 E(BOND)=1498.884 E(ANGL)=1101.280 | | E(DIHE)=2867.614 E(IMPR)=247.263 E(VDW )=1182.236 E(ELEC)=-23374.716 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=74.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13317.534 E(kin)=3483.907 temperature=202.142 | | Etotal =-16801.441 grad(E)=22.223 E(BOND)=1473.843 E(ANGL)=1002.066 | | E(DIHE)=2885.947 E(IMPR)=207.845 E(VDW )=1180.679 E(ELEC)=-23638.966 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=73.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13131.674 E(kin)=3497.203 temperature=202.914 | | Etotal =-16628.877 grad(E)=22.700 E(BOND)=1490.663 E(ANGL)=1037.379 | | E(DIHE)=2872.791 E(IMPR)=223.405 E(VDW )=1163.423 E(ELEC)=-23505.933 | | E(HARM)=0.000 E(CDIH)=16.976 E(NCS )=0.000 E(NOE )=72.419 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.269 E(kin)=18.606 temperature=1.080 | | Etotal =116.531 grad(E)=0.251 E(BOND)=18.443 E(ANGL)=28.172 | | E(DIHE)=5.262 E(IMPR)=7.655 E(VDW )=12.008 E(ELEC)=95.424 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13427.407 E(kin)=3460.372 temperature=200.777 | | Etotal =-16887.779 grad(E)=22.006 E(BOND)=1433.769 E(ANGL)=1002.147 | | E(DIHE)=2887.806 E(IMPR)=207.134 E(VDW )=1199.380 E(ELEC)=-23705.777 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=72.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13390.845 E(kin)=3459.360 temperature=200.718 | | Etotal =-16850.205 grad(E)=22.268 E(BOND)=1462.981 E(ANGL)=1008.772 | | E(DIHE)=2885.263 E(IMPR)=213.609 E(VDW )=1217.729 E(ELEC)=-23723.499 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=70.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.962 E(kin)=23.632 temperature=1.371 | | Etotal =39.684 grad(E)=0.255 E(BOND)=16.656 E(ANGL)=17.388 | | E(DIHE)=6.648 E(IMPR)=7.178 E(VDW )=17.306 E(ELEC)=28.354 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13261.259 E(kin)=3478.282 temperature=201.816 | | Etotal =-16739.541 grad(E)=22.484 E(BOND)=1476.822 E(ANGL)=1023.076 | | E(DIHE)=2879.027 E(IMPR)=218.507 E(VDW )=1190.576 E(ELEC)=-23614.716 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=71.462 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.974 E(kin)=28.466 temperature=1.652 | | Etotal =140.796 grad(E)=0.333 E(BOND)=22.369 E(ANGL)=27.433 | | E(DIHE)=8.650 E(IMPR)=8.891 E(VDW )=30.970 E(ELEC)=129.571 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13428.560 E(kin)=3455.940 temperature=200.520 | | Etotal =-16884.500 grad(E)=22.184 E(BOND)=1472.563 E(ANGL)=1016.205 | | E(DIHE)=2860.353 E(IMPR)=215.653 E(VDW )=1188.062 E(ELEC)=-23723.068 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=73.574 | | 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)=-13406.164 E(kin)=3447.794 temperature=200.047 | | Etotal =-16853.958 grad(E)=22.233 E(BOND)=1465.579 E(ANGL)=1012.729 | | E(DIHE)=2877.793 E(IMPR)=216.045 E(VDW )=1218.534 E(ELEC)=-23729.656 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=71.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.414 E(kin)=23.998 temperature=1.392 | | Etotal =29.470 grad(E)=0.245 E(BOND)=18.468 E(ANGL)=14.015 | | E(DIHE)=5.615 E(IMPR)=6.988 E(VDW )=15.361 E(ELEC)=19.543 | | E(HARM)=0.000 E(CDIH)=1.657 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13309.561 E(kin)=3468.119 temperature=201.226 | | Etotal =-16777.680 grad(E)=22.400 E(BOND)=1473.074 E(ANGL)=1019.627 | | E(DIHE)=2878.615 E(IMPR)=217.686 E(VDW )=1199.895 E(ELEC)=-23653.029 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=71.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.023 E(kin)=30.639 temperature=1.778 | | Etotal =128.119 grad(E)=0.328 E(BOND)=21.803 E(ANGL)=24.310 | | E(DIHE)=7.793 E(IMPR)=8.386 E(VDW )=29.862 E(ELEC)=119.396 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13453.087 E(kin)=3447.114 temperature=200.008 | | Etotal =-16900.200 grad(E)=22.389 E(BOND)=1469.106 E(ANGL)=997.069 | | E(DIHE)=2867.930 E(IMPR)=213.060 E(VDW )=1281.984 E(ELEC)=-23815.742 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=68.676 | | 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)=-13423.237 E(kin)=3450.518 temperature=200.205 | | Etotal =-16873.755 grad(E)=22.198 E(BOND)=1472.115 E(ANGL)=1014.441 | | E(DIHE)=2868.961 E(IMPR)=205.501 E(VDW )=1225.941 E(ELEC)=-23741.264 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=67.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.006 E(kin)=19.432 temperature=1.128 | | Etotal =27.189 grad(E)=0.127 E(BOND)=24.737 E(ANGL)=15.867 | | E(DIHE)=5.890 E(IMPR)=9.226 E(VDW )=21.614 E(ELEC)=39.573 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13337.980 E(kin)=3463.719 temperature=200.971 | | Etotal =-16801.699 grad(E)=22.350 E(BOND)=1472.835 E(ANGL)=1018.330 | | E(DIHE)=2876.202 E(IMPR)=214.640 E(VDW )=1206.407 E(ELEC)=-23675.088 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=70.340 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.774 E(kin)=29.267 temperature=1.698 | | Etotal =119.274 grad(E)=0.304 E(BOND)=22.576 E(ANGL)=22.610 | | E(DIHE)=8.468 E(IMPR)=10.093 E(VDW )=30.213 E(ELEC)=111.995 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=3.948 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00226 -0.01719 -0.01003 ang. mom. [amu A/ps] : 72472.74795 171532.86113-107541.81490 kin. ener. [Kcal/mol] : 0.13855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13916.372 E(kin)=2960.481 temperature=171.772 | | Etotal =-16876.853 grad(E)=22.466 E(BOND)=1448.605 E(ANGL)=1032.894 | | E(DIHE)=2867.930 E(IMPR)=221.083 E(VDW )=1281.984 E(ELEC)=-23815.742 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=68.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14266.330 E(kin)=3074.337 temperature=178.379 | | Etotal =-17340.667 grad(E)=21.047 E(BOND)=1383.028 E(ANGL)=906.301 | | E(DIHE)=2862.631 E(IMPR)=205.927 E(VDW )=1230.283 E(ELEC)=-24013.102 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=73.123 | | 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)=-14109.731 E(kin)=3060.738 temperature=177.589 | | Etotal =-17170.469 grad(E)=21.516 E(BOND)=1407.165 E(ANGL)=938.692 | | E(DIHE)=2873.636 E(IMPR)=200.769 E(VDW )=1227.846 E(ELEC)=-23903.003 | | E(HARM)=0.000 E(CDIH)=15.067 E(NCS )=0.000 E(NOE )=69.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.917 E(kin)=28.663 temperature=1.663 | | Etotal =104.808 grad(E)=0.290 E(BOND)=23.707 E(ANGL)=28.594 | | E(DIHE)=5.730 E(IMPR)=8.070 E(VDW )=32.332 E(ELEC)=50.858 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=4.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14442.579 E(kin)=3048.950 temperature=176.905 | | Etotal =-17491.529 grad(E)=20.686 E(BOND)=1378.555 E(ANGL)=917.573 | | E(DIHE)=2877.963 E(IMPR)=178.851 E(VDW )=1388.845 E(ELEC)=-24326.883 | | E(HARM)=0.000 E(CDIH)=18.309 E(NCS )=0.000 E(NOE )=75.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14330.275 E(kin)=3037.040 temperature=176.214 | | Etotal =-17367.315 grad(E)=21.104 E(BOND)=1392.998 E(ANGL)=924.096 | | E(DIHE)=2868.764 E(IMPR)=195.227 E(VDW )=1340.329 E(ELEC)=-24173.943 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=70.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.251 E(kin)=24.167 temperature=1.402 | | Etotal =62.278 grad(E)=0.225 E(BOND)=19.149 E(ANGL)=13.337 | | E(DIHE)=3.843 E(IMPR)=9.859 E(VDW )=42.886 E(ELEC)=90.199 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=4.004 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14220.003 E(kin)=3048.889 temperature=176.902 | | Etotal =-17268.892 grad(E)=21.310 E(BOND)=1400.082 E(ANGL)=931.394 | | E(DIHE)=2871.200 E(IMPR)=197.998 E(VDW )=1284.087 E(ELEC)=-24038.473 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=69.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.818 E(kin)=29.038 temperature=1.685 | | Etotal =130.839 grad(E)=0.331 E(BOND)=22.684 E(ANGL)=23.473 | | E(DIHE)=5.453 E(IMPR)=9.426 E(VDW )=67.863 E(ELEC)=153.991 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.057 | | 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 742913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14488.784 E(kin)=3013.125 temperature=174.827 | | Etotal =-17501.910 grad(E)=20.804 E(BOND)=1371.009 E(ANGL)=923.156 | | E(DIHE)=2882.614 E(IMPR)=196.983 E(VDW )=1364.170 E(ELEC)=-24328.248 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=75.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14458.538 E(kin)=3021.022 temperature=175.285 | | Etotal =-17479.560 grad(E)=20.861 E(BOND)=1380.953 E(ANGL)=908.470 | | E(DIHE)=2879.295 E(IMPR)=191.962 E(VDW )=1377.162 E(ELEC)=-24301.287 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=68.873 | | 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)=16.923 E(kin)=18.195 temperature=1.056 | | Etotal =25.836 grad(E)=0.154 E(BOND)=17.943 E(ANGL)=12.993 | | E(DIHE)=4.873 E(IMPR)=7.705 E(VDW )=9.786 E(ELEC)=14.763 | | E(HARM)=0.000 E(CDIH)=1.730 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14299.515 E(kin)=3039.600 temperature=176.363 | | Etotal =-17339.115 grad(E)=21.160 E(BOND)=1393.705 E(ANGL)=923.753 | | E(DIHE)=2873.898 E(IMPR)=195.986 E(VDW )=1315.112 E(ELEC)=-24126.078 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=69.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.958 E(kin)=29.070 temperature=1.687 | | Etotal =146.620 grad(E)=0.355 E(BOND)=23.058 E(ANGL)=23.246 | | E(DIHE)=6.504 E(IMPR)=9.334 E(VDW )=70.903 E(ELEC)=176.722 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=4.149 | | 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 744713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14530.689 E(kin)=3018.783 temperature=175.155 | | Etotal =-17549.471 grad(E)=20.675 E(BOND)=1375.601 E(ANGL)=903.060 | | E(DIHE)=2859.887 E(IMPR)=196.137 E(VDW )=1393.649 E(ELEC)=-24364.357 | | E(HARM)=0.000 E(CDIH)=17.952 E(NCS )=0.000 E(NOE )=68.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14498.618 E(kin)=3021.250 temperature=175.298 | | Etotal =-17519.868 grad(E)=20.799 E(BOND)=1379.484 E(ANGL)=904.500 | | E(DIHE)=2871.426 E(IMPR)=198.078 E(VDW )=1404.656 E(ELEC)=-24361.716 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=69.963 | | 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)=13.627 E(kin)=13.099 temperature=0.760 | | Etotal =20.695 grad(E)=0.094 E(BOND)=17.063 E(ANGL)=12.423 | | E(DIHE)=7.224 E(IMPR)=5.737 E(VDW )=23.621 E(ELEC)=31.734 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14349.291 E(kin)=3035.013 temperature=176.097 | | Etotal =-17384.303 grad(E)=21.070 E(BOND)=1390.150 E(ANGL)=918.939 | | E(DIHE)=2873.280 E(IMPR)=196.509 E(VDW )=1337.498 E(ELEC)=-24184.987 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=69.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.307 E(kin)=27.200 temperature=1.578 | | Etotal =149.520 grad(E)=0.348 E(BOND)=22.571 E(ANGL)=22.658 | | E(DIHE)=6.776 E(IMPR)=8.625 E(VDW )=73.575 E(ELEC)=184.623 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00121 0.00865 -0.00416 ang. mom. [amu A/ps] : -25859.93630 32900.15008 48834.01866 kin. ener. [Kcal/mol] : 0.03234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14914.826 E(kin)=2600.291 temperature=150.874 | | Etotal =-17515.117 grad(E)=20.847 E(BOND)=1364.912 E(ANGL)=936.681 | | E(DIHE)=2859.887 E(IMPR)=207.558 E(VDW )=1393.649 E(ELEC)=-24364.357 | | E(HARM)=0.000 E(CDIH)=17.952 E(NCS )=0.000 E(NOE )=68.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15381.416 E(kin)=2624.415 temperature=152.273 | | Etotal =-18005.831 grad(E)=19.412 E(BOND)=1284.362 E(ANGL)=811.662 | | E(DIHE)=2882.535 E(IMPR)=181.315 E(VDW )=1407.627 E(ELEC)=-24656.228 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=72.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15189.600 E(kin)=2642.299 temperature=153.311 | | Etotal =-17831.899 grad(E)=19.908 E(BOND)=1308.614 E(ANGL)=848.510 | | E(DIHE)=2873.647 E(IMPR)=187.390 E(VDW )=1379.060 E(ELEC)=-24508.492 | | E(HARM)=0.000 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=66.475 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.776 E(kin)=28.476 temperature=1.652 | | Etotal =123.604 grad(E)=0.313 E(BOND)=24.420 E(ANGL)=24.817 | | E(DIHE)=6.896 E(IMPR)=6.914 E(VDW )=14.027 E(ELEC)=92.073 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=3.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15444.852 E(kin)=2564.130 temperature=148.775 | | Etotal =-18008.982 grad(E)=19.362 E(BOND)=1291.313 E(ANGL)=829.697 | | E(DIHE)=2860.706 E(IMPR)=177.339 E(VDW )=1470.992 E(ELEC)=-24720.309 | | E(HARM)=0.000 E(CDIH)=15.946 E(NCS )=0.000 E(NOE )=65.335 | | 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)=-15432.824 E(kin)=2591.346 temperature=150.354 | | Etotal =-18024.170 grad(E)=19.465 E(BOND)=1283.407 E(ANGL)=808.936 | | E(DIHE)=2872.293 E(IMPR)=178.368 E(VDW )=1444.838 E(ELEC)=-24695.441 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=71.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.718 E(kin)=18.263 temperature=1.060 | | Etotal =23.606 grad(E)=0.175 E(BOND)=14.065 E(ANGL)=13.992 | | E(DIHE)=7.260 E(IMPR)=6.404 E(VDW )=21.939 E(ELEC)=26.883 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15311.212 E(kin)=2616.822 temperature=151.833 | | Etotal =-17928.034 grad(E)=19.687 E(BOND)=1296.011 E(ANGL)=828.723 | | E(DIHE)=2872.970 E(IMPR)=182.879 E(VDW )=1411.949 E(ELEC)=-24601.966 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=68.848 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.532 E(kin)=34.947 temperature=2.028 | | Etotal =130.995 grad(E)=0.337 E(BOND)=23.578 E(ANGL)=28.237 | | E(DIHE)=7.113 E(IMPR)=8.047 E(VDW )=37.693 E(ELEC)=115.488 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=5.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15460.351 E(kin)=2625.895 temperature=152.359 | | Etotal =-18086.246 grad(E)=19.132 E(BOND)=1259.940 E(ANGL)=816.039 | | E(DIHE)=2857.427 E(IMPR)=179.764 E(VDW )=1379.863 E(ELEC)=-24659.635 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=67.735 | | 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)=-15436.299 E(kin)=2588.675 temperature=150.200 | | Etotal =-18024.974 grad(E)=19.447 E(BOND)=1279.292 E(ANGL)=813.520 | | E(DIHE)=2857.856 E(IMPR)=176.955 E(VDW )=1420.192 E(ELEC)=-24654.403 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=69.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.624 E(kin)=17.098 temperature=0.992 | | Etotal =22.074 grad(E)=0.219 E(BOND)=14.384 E(ANGL)=14.295 | | E(DIHE)=4.011 E(IMPR)=5.932 E(VDW )=30.589 E(ELEC)=30.581 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15352.907 E(kin)=2607.440 temperature=151.288 | | Etotal =-17960.347 grad(E)=19.607 E(BOND)=1290.438 E(ANGL)=823.655 | | E(DIHE)=2867.932 E(IMPR)=180.904 E(VDW )=1414.697 E(ELEC)=-24619.445 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=68.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.605 E(kin)=32.980 temperature=1.914 | | Etotal =117.006 grad(E)=0.323 E(BOND)=22.399 E(ANGL)=25.516 | | E(DIHE)=9.479 E(IMPR)=7.919 E(VDW )=35.696 E(ELEC)=99.068 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15476.052 E(kin)=2605.599 temperature=151.181 | | Etotal =-18081.651 grad(E)=19.538 E(BOND)=1279.597 E(ANGL)=816.990 | | E(DIHE)=2859.441 E(IMPR)=182.999 E(VDW )=1392.328 E(ELEC)=-24698.150 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=73.199 | | 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)=-15463.644 E(kin)=2587.351 temperature=150.123 | | Etotal =-18050.994 grad(E)=19.418 E(BOND)=1276.335 E(ANGL)=814.818 | | E(DIHE)=2865.471 E(IMPR)=175.726 E(VDW )=1409.124 E(ELEC)=-24675.812 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=69.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.077 E(kin)=16.169 temperature=0.938 | | Etotal =18.292 grad(E)=0.203 E(BOND)=13.870 E(ANGL)=15.909 | | E(DIHE)=4.143 E(IMPR)=6.196 E(VDW )=24.766 E(ELEC)=23.477 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15380.591 E(kin)=2602.418 temperature=150.997 | | Etotal =-17983.009 grad(E)=19.560 E(BOND)=1286.912 E(ANGL)=821.446 | | E(DIHE)=2867.317 E(IMPR)=179.610 E(VDW )=1413.303 E(ELEC)=-24633.537 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=69.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.710 E(kin)=30.932 temperature=1.795 | | Etotal =109.051 grad(E)=0.309 E(BOND)=21.486 E(ANGL)=23.795 | | E(DIHE)=8.533 E(IMPR)=7.852 E(VDW )=33.389 E(ELEC)=89.969 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.01335 -0.02448 0.01338 ang. mom. [amu A/ps] : 12344.45131 47527.27821 -11826.96851 kin. ener. [Kcal/mol] : 0.33045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15886.261 E(kin)=2158.708 temperature=125.252 | | Etotal =-18044.969 grad(E)=19.735 E(BOND)=1279.597 E(ANGL)=847.046 | | E(DIHE)=2859.441 E(IMPR)=189.626 E(VDW )=1392.328 E(ELEC)=-24698.150 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=73.199 | | 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 748754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16344.801 E(kin)=2155.155 temperature=125.046 | | Etotal =-18499.956 grad(E)=17.981 E(BOND)=1183.313 E(ANGL)=736.892 | | E(DIHE)=2864.804 E(IMPR)=156.439 E(VDW )=1441.987 E(ELEC)=-24960.723 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=65.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16182.243 E(kin)=2209.393 temperature=128.193 | | Etotal =-18391.636 grad(E)=18.249 E(BOND)=1190.270 E(ANGL)=740.935 | | E(DIHE)=2871.582 E(IMPR)=160.233 E(VDW )=1392.778 E(ELEC)=-24830.430 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=68.548 | | 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)=139.337 E(kin)=36.173 temperature=2.099 | | Etotal =113.030 grad(E)=0.356 E(BOND)=22.128 E(ANGL)=28.723 | | E(DIHE)=6.791 E(IMPR)=7.672 E(VDW )=23.514 E(ELEC)=86.674 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16421.090 E(kin)=2183.235 temperature=126.675 | | Etotal =-18604.325 grad(E)=17.562 E(BOND)=1183.035 E(ANGL)=722.120 | | E(DIHE)=2861.397 E(IMPR)=153.242 E(VDW )=1598.630 E(ELEC)=-25203.833 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=70.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16391.226 E(kin)=2164.101 temperature=125.565 | | Etotal =-18555.326 grad(E)=17.835 E(BOND)=1176.460 E(ANGL)=719.003 | | E(DIHE)=2861.605 E(IMPR)=156.646 E(VDW )=1512.788 E(ELEC)=-25063.763 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=69.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.545 E(kin)=13.098 temperature=0.760 | | Etotal =22.804 grad(E)=0.151 E(BOND)=12.195 E(ANGL)=12.817 | | E(DIHE)=3.615 E(IMPR)=6.225 E(VDW )=52.037 E(ELEC)=76.345 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=3.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16286.734 E(kin)=2186.747 temperature=126.879 | | Etotal =-18473.481 grad(E)=18.042 E(BOND)=1183.365 E(ANGL)=729.969 | | E(DIHE)=2866.593 E(IMPR)=158.440 E(VDW )=1452.783 E(ELEC)=-24947.096 | | E(HARM)=0.000 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=69.169 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.499 E(kin)=35.396 temperature=2.054 | | Etotal =115.528 grad(E)=0.343 E(BOND)=19.153 E(ANGL)=24.797 | | E(DIHE)=7.381 E(IMPR)=7.213 E(VDW )=72.326 E(ELEC)=142.414 | | E(HARM)=0.000 E(CDIH)=2.635 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 752139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16458.221 E(kin)=2174.630 temperature=126.176 | | Etotal =-18632.851 grad(E)=17.604 E(BOND)=1187.504 E(ANGL)=706.285 | | E(DIHE)=2863.867 E(IMPR)=145.690 E(VDW )=1542.425 E(ELEC)=-25156.448 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=69.045 | | 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)=-16449.972 E(kin)=2158.976 temperature=125.268 | | Etotal =-18608.948 grad(E)=17.711 E(BOND)=1173.836 E(ANGL)=712.069 | | E(DIHE)=2861.010 E(IMPR)=152.934 E(VDW )=1575.931 E(ELEC)=-25165.598 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=69.270 | | 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)=11.276 E(kin)=12.587 temperature=0.730 | | Etotal =13.875 grad(E)=0.110 E(BOND)=12.178 E(ANGL)=8.712 | | E(DIHE)=3.671 E(IMPR)=7.312 E(VDW )=24.775 E(ELEC)=27.915 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16341.147 E(kin)=2177.490 temperature=126.342 | | Etotal =-18518.637 grad(E)=17.932 E(BOND)=1180.189 E(ANGL)=724.002 | | E(DIHE)=2864.732 E(IMPR)=156.605 E(VDW )=1493.832 E(ELEC)=-25019.930 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=69.203 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.010 E(kin)=32.549 temperature=1.889 | | Etotal =114.193 grad(E)=0.327 E(BOND)=17.725 E(ANGL)=22.504 | | E(DIHE)=6.909 E(IMPR)=7.697 E(VDW )=84.036 E(ELEC)=156.174 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=3.080 | | 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 754101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16436.378 E(kin)=2160.713 temperature=125.368 | | Etotal =-18597.091 grad(E)=17.845 E(BOND)=1183.909 E(ANGL)=726.212 | | E(DIHE)=2845.962 E(IMPR)=158.388 E(VDW )=1517.334 E(ELEC)=-25111.589 | | E(HARM)=0.000 E(CDIH)=13.509 E(NCS )=0.000 E(NOE )=69.184 | | 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)=-16450.917 E(kin)=2151.691 temperature=124.845 | | Etotal =-18602.608 grad(E)=17.710 E(BOND)=1177.006 E(ANGL)=715.726 | | E(DIHE)=2851.309 E(IMPR)=155.430 E(VDW )=1527.991 E(ELEC)=-25105.036 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=64.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.028 E(kin)=11.874 temperature=0.689 | | Etotal =16.882 grad(E)=0.107 E(BOND)=14.273 E(ANGL)=11.117 | | E(DIHE)=6.333 E(IMPR)=4.005 E(VDW )=6.400 E(ELEC)=19.328 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16368.589 E(kin)=2171.040 temperature=125.968 | | Etotal =-18539.630 grad(E)=17.876 E(BOND)=1179.393 E(ANGL)=721.933 | | E(DIHE)=2861.376 E(IMPR)=156.311 E(VDW )=1502.372 E(ELEC)=-25041.207 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=67.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.204 E(kin)=30.897 temperature=1.793 | | Etotal =105.704 grad(E)=0.304 E(BOND)=16.984 E(ANGL)=20.581 | | E(DIHE)=8.922 E(IMPR)=6.978 E(VDW )=74.334 E(ELEC)=140.514 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00707 -0.01160 0.01009 ang. mom. [amu A/ps] : 117488.40758 1152.43657 51048.43312 kin. ener. [Kcal/mol] : 0.09894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16850.222 E(kin)=1723.079 temperature=99.976 | | Etotal =-18573.301 grad(E)=17.966 E(BOND)=1183.909 E(ANGL)=750.002 | | E(DIHE)=2845.962 E(IMPR)=158.388 E(VDW )=1517.334 E(ELEC)=-25111.589 | | E(HARM)=0.000 E(CDIH)=13.509 E(NCS )=0.000 E(NOE )=69.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17331.437 E(kin)=1743.519 temperature=101.162 | | Etotal =-19074.956 grad(E)=16.371 E(BOND)=1083.229 E(ANGL)=620.918 | | E(DIHE)=2866.138 E(IMPR)=136.982 E(VDW )=1600.423 E(ELEC)=-25459.869 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=66.561 | | 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)=-17140.429 E(kin)=1782.361 temperature=103.416 | | Etotal =-18922.790 grad(E)=16.658 E(BOND)=1097.714 E(ANGL)=651.949 | | E(DIHE)=2854.695 E(IMPR)=144.196 E(VDW )=1537.337 E(ELEC)=-25285.260 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=66.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.749 E(kin)=29.062 temperature=1.686 | | Etotal =131.052 grad(E)=0.386 E(BOND)=27.449 E(ANGL)=27.383 | | E(DIHE)=6.167 E(IMPR)=6.976 E(VDW )=39.911 E(ELEC)=129.141 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17389.301 E(kin)=1727.135 temperature=100.211 | | Etotal =-19116.436 grad(E)=15.927 E(BOND)=1082.861 E(ANGL)=620.743 | | E(DIHE)=2850.618 E(IMPR)=137.835 E(VDW )=1652.878 E(ELEC)=-25541.226 | | E(HARM)=0.000 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17373.508 E(kin)=1729.757 temperature=100.364 | | Etotal =-19103.265 grad(E)=16.110 E(BOND)=1074.869 E(ANGL)=622.693 | | E(DIHE)=2856.277 E(IMPR)=135.654 E(VDW )=1630.360 E(ELEC)=-25501.763 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=66.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.759 E(kin)=11.938 temperature=0.693 | | Etotal =15.226 grad(E)=0.138 E(BOND)=25.409 E(ANGL)=8.538 | | E(DIHE)=3.364 E(IMPR)=5.684 E(VDW )=20.469 E(ELEC)=37.322 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=2.697 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17256.969 E(kin)=1756.059 temperature=101.890 | | Etotal =-19013.028 grad(E)=16.384 E(BOND)=1086.292 E(ANGL)=637.321 | | E(DIHE)=2855.486 E(IMPR)=139.925 E(VDW )=1583.849 E(ELEC)=-25393.511 | | E(HARM)=0.000 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=66.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.329 E(kin)=34.429 temperature=1.998 | | Etotal =129.792 grad(E)=0.399 E(BOND)=28.810 E(ANGL)=25.007 | | E(DIHE)=5.030 E(IMPR)=7.663 E(VDW )=56.296 E(ELEC)=144.061 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.820 | | 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 756072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17382.517 E(kin)=1727.030 temperature=100.205 | | Etotal =-19109.547 grad(E)=16.110 E(BOND)=1063.779 E(ANGL)=617.413 | | E(DIHE)=2858.281 E(IMPR)=135.131 E(VDW )=1625.652 E(ELEC)=-25486.439 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=66.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17397.689 E(kin)=1722.754 temperature=99.957 | | Etotal =-19120.443 grad(E)=16.054 E(BOND)=1076.192 E(ANGL)=619.819 | | E(DIHE)=2853.565 E(IMPR)=134.413 E(VDW )=1646.420 E(ELEC)=-25529.478 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=67.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.089 E(kin)=10.364 temperature=0.601 | | Etotal =13.178 grad(E)=0.109 E(BOND)=22.058 E(ANGL)=10.113 | | E(DIHE)=3.312 E(IMPR)=5.206 E(VDW )=13.982 E(ELEC)=33.806 | | E(HARM)=0.000 E(CDIH)=0.783 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 150 steps ----------------------------- | E(kin)+E(total)=-17303.875 E(kin)=1744.957 temperature=101.246 | | Etotal =-19048.833 grad(E)=16.274 E(BOND)=1082.925 E(ANGL)=631.487 | | E(DIHE)=2854.846 E(IMPR)=138.088 E(VDW )=1604.706 E(ELEC)=-25438.833 | | E(HARM)=0.000 E(CDIH)=11.249 E(NCS )=0.000 E(NOE )=66.701 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.377 E(kin)=32.750 temperature=1.900 | | Etotal =117.697 grad(E)=0.366 E(BOND)=27.170 E(ANGL)=22.783 | | E(DIHE)=4.620 E(IMPR)=7.412 E(VDW )=55.209 E(ELEC)=135.369 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17383.373 E(kin)=1707.975 temperature=99.100 | | Etotal =-19091.347 grad(E)=16.213 E(BOND)=1069.801 E(ANGL)=645.654 | | E(DIHE)=2854.219 E(IMPR)=141.497 E(VDW )=1574.332 E(ELEC)=-25458.953 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=67.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17383.856 E(kin)=1723.334 temperature=99.991 | | Etotal =-19107.190 grad(E)=16.090 E(BOND)=1068.554 E(ANGL)=621.449 | | E(DIHE)=2858.505 E(IMPR)=136.948 E(VDW )=1589.820 E(ELEC)=-25460.657 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=65.786 | | 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)=6.094 E(kin)=10.627 temperature=0.617 | | Etotal =11.749 grad(E)=0.124 E(BOND)=23.513 E(ANGL)=13.647 | | E(DIHE)=4.570 E(IMPR)=4.849 E(VDW )=21.771 E(ELEC)=23.469 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=1.666 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17323.871 E(kin)=1739.551 temperature=100.932 | | Etotal =-19063.422 grad(E)=16.228 E(BOND)=1079.332 E(ANGL)=628.978 | | E(DIHE)=2855.760 E(IMPR)=137.803 E(VDW )=1600.984 E(ELEC)=-25444.289 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=66.472 | | 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)=130.612 E(kin)=30.337 temperature=1.760 | | Etotal =105.178 grad(E)=0.333 E(BOND)=27.029 E(ANGL)=21.325 | | E(DIHE)=4.872 E(IMPR)=6.879 E(VDW )=49.458 E(ELEC)=118.197 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=3.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00530 -0.01379 0.01253 ang. mom. [amu A/ps] : -48380.74301-105823.38993 -4052.76153 kin. ener. [Kcal/mol] : 0.12962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17770.941 E(kin)=1320.407 temperature=76.612 | | Etotal =-19091.347 grad(E)=16.213 E(BOND)=1069.801 E(ANGL)=645.654 | | E(DIHE)=2854.219 E(IMPR)=141.497 E(VDW )=1574.332 E(ELEC)=-25458.953 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=67.725 | | 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 757217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18261.689 E(kin)=1309.439 temperature=75.976 | | Etotal =-19571.127 grad(E)=14.036 E(BOND)=968.976 E(ANGL)=540.466 | | E(DIHE)=2843.544 E(IMPR)=109.889 E(VDW )=1607.935 E(ELEC)=-25714.716 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=64.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18089.464 E(kin)=1351.833 temperature=78.436 | | Etotal =-19441.297 grad(E)=14.442 E(BOND)=987.496 E(ANGL)=550.613 | | E(DIHE)=2850.742 E(IMPR)=119.112 E(VDW )=1572.003 E(ELEC)=-25597.880 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=65.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.713 E(kin)=36.059 temperature=2.092 | | Etotal =121.487 grad(E)=0.485 E(BOND)=20.313 E(ANGL)=27.112 | | E(DIHE)=3.028 E(IMPR)=5.518 E(VDW )=16.673 E(ELEC)=83.984 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=2.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18330.205 E(kin)=1292.636 temperature=75.001 | | Etotal =-19622.841 grad(E)=13.605 E(BOND)=978.443 E(ANGL)=516.161 | | E(DIHE)=2848.624 E(IMPR)=113.884 E(VDW )=1734.913 E(ELEC)=-25891.744 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=65.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18305.200 E(kin)=1300.243 temperature=75.442 | | Etotal =-19605.443 grad(E)=13.885 E(BOND)=971.592 E(ANGL)=522.811 | | E(DIHE)=2849.950 E(IMPR)=109.670 E(VDW )=1669.406 E(ELEC)=-25804.226 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=65.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.264 E(kin)=14.683 temperature=0.852 | | Etotal =25.818 grad(E)=0.262 E(BOND)=10.847 E(ANGL)=12.832 | | E(DIHE)=2.181 E(IMPR)=3.136 E(VDW )=40.935 E(ELEC)=64.819 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=1.449 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18197.332 E(kin)=1326.038 temperature=76.939 | | Etotal =-19523.370 grad(E)=14.163 E(BOND)=979.544 E(ANGL)=536.712 | | E(DIHE)=2850.346 E(IMPR)=114.391 E(VDW )=1620.705 E(ELEC)=-25701.053 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=65.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.108 E(kin)=37.727 temperature=2.189 | | Etotal =120.203 grad(E)=0.479 E(BOND)=18.121 E(ANGL)=25.359 | | E(DIHE)=2.668 E(IMPR)=6.514 E(VDW )=57.868 E(ELEC)=127.562 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=1.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18363.126 E(kin)=1316.581 temperature=76.390 | | Etotal =-19679.707 grad(E)=13.527 E(BOND)=944.230 E(ANGL)=504.474 | | E(DIHE)=2857.010 E(IMPR)=109.602 E(VDW )=1674.680 E(ELEC)=-25847.453 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=67.695 | | 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)=-18342.961 E(kin)=1297.321 temperature=75.273 | | Etotal =-19640.282 grad(E)=13.794 E(BOND)=966.075 E(ANGL)=521.966 | | E(DIHE)=2849.536 E(IMPR)=110.625 E(VDW )=1695.740 E(ELEC)=-25861.164 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=66.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.479 E(kin)=12.328 temperature=0.715 | | Etotal =18.421 grad(E)=0.209 E(BOND)=10.910 E(ANGL)=10.776 | | E(DIHE)=3.279 E(IMPR)=4.104 E(VDW )=18.869 E(ELEC)=17.641 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=1.959 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18245.875 E(kin)=1316.466 temperature=76.384 | | Etotal =-19562.341 grad(E)=14.040 E(BOND)=975.054 E(ANGL)=531.796 | | E(DIHE)=2850.076 E(IMPR)=113.135 E(VDW )=1645.716 E(ELEC)=-25754.424 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=65.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.089 E(kin)=34.392 temperature=1.995 | | Etotal =113.062 grad(E)=0.445 E(BOND)=17.289 E(ANGL)=22.710 | | E(DIHE)=2.911 E(IMPR)=6.087 E(VDW )=60.019 E(ELEC)=129.029 | | E(HARM)=0.000 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=2.033 | | 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 760225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18320.196 E(kin)=1254.525 temperature=72.790 | | Etotal =-19574.721 grad(E)=14.160 E(BOND)=981.406 E(ANGL)=550.749 | | E(DIHE)=2843.311 E(IMPR)=117.183 E(VDW )=1684.871 E(ELEC)=-25826.102 | | E(HARM)=0.000 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=65.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18351.673 E(kin)=1286.274 temperature=74.632 | | Etotal =-19637.947 grad(E)=13.782 E(BOND)=967.449 E(ANGL)=528.087 | | E(DIHE)=2848.747 E(IMPR)=114.459 E(VDW )=1685.279 E(ELEC)=-25855.365 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=63.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.172 E(kin)=10.959 temperature=0.636 | | Etotal =20.821 grad(E)=0.184 E(BOND)=7.986 E(ANGL)=12.918 | | E(DIHE)=4.571 E(IMPR)=3.020 E(VDW )=7.478 E(ELEC)=13.267 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18272.325 E(kin)=1308.918 temperature=75.946 | | Etotal =-19581.242 grad(E)=13.976 E(BOND)=973.153 E(ANGL)=530.869 | | E(DIHE)=2849.744 E(IMPR)=113.466 E(VDW )=1655.607 E(ELEC)=-25779.659 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=65.356 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.469 E(kin)=32.986 temperature=1.914 | | Etotal =103.766 grad(E)=0.412 E(BOND)=15.842 E(ANGL)=20.763 | | E(DIHE)=3.451 E(IMPR)=5.513 E(VDW )=54.856 E(ELEC)=120.170 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.01474 0.01344 -0.00089 ang. mom. [amu A/ps] : -27377.08200 65198.73125 -30442.51547 kin. ener. [Kcal/mol] : 0.13777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18730.718 E(kin)=844.003 temperature=48.971 | | Etotal =-19574.721 grad(E)=14.160 E(BOND)=981.406 E(ANGL)=550.749 | | E(DIHE)=2843.311 E(IMPR)=117.183 E(VDW )=1684.871 E(ELEC)=-25826.102 | | E(HARM)=0.000 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=65.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19208.690 E(kin)=885.861 temperature=51.399 | | Etotal =-20094.551 grad(E)=11.318 E(BOND)=866.202 E(ANGL)=429.783 | | E(DIHE)=2844.957 E(IMPR)=91.312 E(VDW )=1700.560 E(ELEC)=-26104.101 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=68.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19034.701 E(kin)=920.407 temperature=53.404 | | Etotal =-19955.109 grad(E)=11.892 E(BOND)=890.649 E(ANGL)=453.557 | | E(DIHE)=2843.497 E(IMPR)=100.212 E(VDW )=1662.446 E(ELEC)=-25976.817 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=62.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.773 E(kin)=35.929 temperature=2.085 | | Etotal =120.083 grad(E)=0.607 E(BOND)=21.126 E(ANGL)=23.759 | | E(DIHE)=2.395 E(IMPR)=5.504 E(VDW )=24.764 E(ELEC)=97.798 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19260.268 E(kin)=870.007 temperature=50.479 | | Etotal =-20130.275 grad(E)=11.092 E(BOND)=887.458 E(ANGL)=416.201 | | E(DIHE)=2837.901 E(IMPR)=92.139 E(VDW )=1792.506 E(ELEC)=-26228.718 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=60.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19243.649 E(kin)=867.481 temperature=50.333 | | Etotal =-20111.129 grad(E)=11.267 E(BOND)=871.381 E(ANGL)=426.492 | | E(DIHE)=2842.794 E(IMPR)=91.483 E(VDW )=1754.203 E(ELEC)=-26171.382 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=64.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.183 E(kin)=14.047 temperature=0.815 | | Etotal =16.094 grad(E)=0.274 E(BOND)=14.099 E(ANGL)=10.712 | | E(DIHE)=2.552 E(IMPR)=3.326 E(VDW )=30.155 E(ELEC)=40.341 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19139.175 E(kin)=893.944 temperature=51.868 | | Etotal =-20033.119 grad(E)=11.580 E(BOND)=881.015 E(ANGL)=440.025 | | E(DIHE)=2843.146 E(IMPR)=95.848 E(VDW )=1708.325 E(ELEC)=-26074.100 | | E(HARM)=0.000 E(CDIH)=9.319 E(NCS )=0.000 E(NOE )=63.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.016 E(kin)=38.006 temperature=2.205 | | Etotal =115.867 grad(E)=0.565 E(BOND)=20.381 E(ANGL)=22.864 | | E(DIHE)=2.499 E(IMPR)=6.303 E(VDW )=53.537 E(ELEC)=122.718 | | E(HARM)=0.000 E(CDIH)=0.998 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 763555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19268.982 E(kin)=864.824 temperature=50.179 | | Etotal =-20133.806 grad(E)=11.116 E(BOND)=867.080 E(ANGL)=429.547 | | E(DIHE)=2843.910 E(IMPR)=95.049 E(VDW )=1759.870 E(ELEC)=-26202.495 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=64.938 | | 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)=-19268.029 E(kin)=862.781 temperature=50.060 | | Etotal =-20130.810 grad(E)=11.195 E(BOND)=872.455 E(ANGL)=423.377 | | E(DIHE)=2844.122 E(IMPR)=89.180 E(VDW )=1788.777 E(ELEC)=-26220.737 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=62.911 | | 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)=2.794 E(kin)=9.990 temperature=0.580 | | Etotal =9.742 grad(E)=0.184 E(BOND)=13.308 E(ANGL)=8.690 | | E(DIHE)=3.037 E(IMPR)=3.157 E(VDW )=13.101 E(ELEC)=17.994 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19182.126 E(kin)=883.556 temperature=51.266 | | Etotal =-20065.683 grad(E)=11.451 E(BOND)=878.161 E(ANGL)=434.475 | | E(DIHE)=2843.471 E(IMPR)=93.625 E(VDW )=1735.142 E(ELEC)=-26122.979 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=63.173 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.542 E(kin)=34.814 temperature=2.020 | | Etotal =105.368 grad(E)=0.507 E(BOND)=18.768 E(ANGL)=20.863 | | E(DIHE)=2.730 E(IMPR)=6.300 E(VDW )=58.364 E(ELEC)=122.172 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19241.340 E(kin)=845.765 temperature=49.073 | | Etotal =-20087.106 grad(E)=11.453 E(BOND)=881.905 E(ANGL)=449.018 | | E(DIHE)=2845.044 E(IMPR)=96.761 E(VDW )=1710.246 E(ELEC)=-26144.009 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=62.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19258.291 E(kin)=858.250 temperature=49.797 | | Etotal =-20116.540 grad(E)=11.218 E(BOND)=869.247 E(ANGL)=429.709 | | E(DIHE)=2842.227 E(IMPR)=91.782 E(VDW )=1725.845 E(ELEC)=-26147.763 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=63.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.349 E(kin)=7.731 temperature=0.449 | | Etotal =11.006 grad(E)=0.132 E(BOND)=15.351 E(ANGL)=8.306 | | E(DIHE)=2.713 E(IMPR)=2.629 E(VDW )=18.357 E(ELEC)=22.323 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=1.938 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19201.168 E(kin)=877.230 temperature=50.898 | | Etotal =-20078.397 grad(E)=11.393 E(BOND)=875.933 E(ANGL)=433.284 | | E(DIHE)=2843.160 E(IMPR)=93.164 E(VDW )=1732.818 E(ELEC)=-26129.175 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=63.212 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.136 E(kin)=32.312 temperature=1.875 | | Etotal =94.033 grad(E)=0.456 E(BOND)=18.384 E(ANGL)=18.654 | | E(DIHE)=2.778 E(IMPR)=5.668 E(VDW )=51.529 E(ELEC)=106.931 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=2.224 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : -0.00324 -0.01795 0.01145 ang. mom. [amu A/ps] : -50630.93078 -2891.59586 -7493.11806 kin. ener. [Kcal/mol] : 0.16028 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19663.670 E(kin)=423.435 temperature=24.568 | | Etotal =-20087.106 grad(E)=11.453 E(BOND)=881.905 E(ANGL)=449.018 | | E(DIHE)=2845.044 E(IMPR)=96.761 E(VDW )=1710.246 E(ELEC)=-26144.009 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=62.677 | | 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 765086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20123.484 E(kin)=446.159 temperature=25.887 | | Etotal =-20569.644 grad(E)=8.002 E(BOND)=765.586 E(ANGL)=336.932 | | E(DIHE)=2836.042 E(IMPR)=73.569 E(VDW )=1763.136 E(ELEC)=-26417.339 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=63.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19956.722 E(kin)=487.002 temperature=28.257 | | Etotal =-20443.724 grad(E)=8.658 E(BOND)=783.341 E(ANGL)=359.117 | | E(DIHE)=2837.846 E(IMPR)=77.044 E(VDW )=1701.944 E(ELEC)=-26274.418 | | E(HARM)=0.000 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=62.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.015 E(kin)=32.071 temperature=1.861 | | Etotal =116.917 grad(E)=0.719 E(BOND)=20.222 E(ANGL)=23.057 | | E(DIHE)=3.303 E(IMPR)=3.881 E(VDW )=24.975 E(ELEC)=89.080 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=1.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20188.285 E(kin)=436.646 temperature=25.335 | | Etotal =-20624.931 grad(E)=7.544 E(BOND)=781.336 E(ANGL)=318.613 | | E(DIHE)=2839.110 E(IMPR)=67.723 E(VDW )=1852.652 E(ELEC)=-26554.788 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=60.562 | | 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)=-20163.001 E(kin)=438.375 temperature=25.435 | | Etotal =-20601.376 grad(E)=7.798 E(BOND)=768.192 E(ANGL)=332.848 | | E(DIHE)=2837.879 E(IMPR)=69.819 E(VDW )=1815.898 E(ELEC)=-26496.978 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=62.670 | | 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)=18.808 E(kin)=8.620 temperature=0.500 | | Etotal =18.369 grad(E)=0.257 E(BOND)=11.102 E(ANGL)=6.858 | | E(DIHE)=1.345 E(IMPR)=1.849 E(VDW )=28.672 E(ELEC)=45.181 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=1.654 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20059.861 E(kin)=462.688 temperature=26.846 | | Etotal =-20522.550 grad(E)=8.228 E(BOND)=775.766 E(ANGL)=345.982 | | E(DIHE)=2837.862 E(IMPR)=73.432 E(VDW )=1758.921 E(ELEC)=-26385.698 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=62.607 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.564 E(kin)=33.802 temperature=1.961 | | Etotal =114.966 grad(E)=0.690 E(BOND)=17.985 E(ANGL)=21.491 | | E(DIHE)=2.522 E(IMPR)=4.721 E(VDW )=63.002 E(ELEC)=131.801 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20189.989 E(kin)=435.624 temperature=25.276 | | Etotal =-20625.613 grad(E)=7.623 E(BOND)=768.474 E(ANGL)=326.001 | | E(DIHE)=2841.175 E(IMPR)=67.134 E(VDW )=1809.159 E(ELEC)=-26508.046 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=63.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20191.613 E(kin)=431.151 temperature=25.016 | | Etotal =-20622.764 grad(E)=7.676 E(BOND)=764.370 E(ANGL)=329.048 | | E(DIHE)=2839.725 E(IMPR)=67.596 E(VDW )=1829.062 E(ELEC)=-26522.344 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=61.647 | | 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)=1.676 E(kin)=5.651 temperature=0.328 | | Etotal =5.671 grad(E)=0.154 E(BOND)=9.519 E(ANGL)=5.307 | | E(DIHE)=1.370 E(IMPR)=2.122 E(VDW )=17.023 E(ELEC)=22.277 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.343 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20103.779 E(kin)=452.176 temperature=26.236 | | Etotal =-20555.954 grad(E)=8.044 E(BOND)=771.967 E(ANGL)=340.338 | | E(DIHE)=2838.483 E(IMPR)=71.486 E(VDW )=1782.301 E(ELEC)=-26431.247 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=62.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.382 E(kin)=31.518 temperature=1.829 | | Etotal =105.137 grad(E)=0.627 E(BOND)=16.574 E(ANGL)=19.520 | | E(DIHE)=2.374 E(IMPR)=4.892 E(VDW )=61.936 E(ELEC)=126.078 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.582 | | 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 767236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20160.050 E(kin)=414.009 temperature=24.022 | | Etotal =-20574.059 grad(E)=8.145 E(BOND)=774.997 E(ANGL)=339.152 | | E(DIHE)=2837.826 E(IMPR)=76.716 E(VDW )=1791.468 E(ELEC)=-26467.601 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=64.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20180.668 E(kin)=426.943 temperature=24.772 | | Etotal =-20607.611 grad(E)=7.727 E(BOND)=764.474 E(ANGL)=330.016 | | E(DIHE)=2839.401 E(IMPR)=70.724 E(VDW )=1778.477 E(ELEC)=-26458.742 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=60.189 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.771 E(kin)=4.555 temperature=0.264 | | Etotal =11.980 grad(E)=0.141 E(BOND)=7.480 E(ANGL)=4.432 | | E(DIHE)=1.552 E(IMPR)=2.038 E(VDW )=12.874 E(ELEC)=19.107 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=2.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20123.001 E(kin)=445.868 temperature=25.870 | | Etotal =-20568.869 grad(E)=7.965 E(BOND)=770.094 E(ANGL)=337.757 | | E(DIHE)=2838.713 E(IMPR)=71.296 E(VDW )=1781.345 E(ELEC)=-26438.120 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=61.762 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.295 E(kin)=29.489 temperature=1.711 | | Etotal =93.950 grad(E)=0.565 E(BOND)=15.184 E(ANGL)=17.625 | | E(DIHE)=2.233 E(IMPR)=4.370 E(VDW )=54.048 E(ELEC)=110.249 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76876 8.70704 19.65455 velocity [A/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= 17346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20574.059 grad(E)=8.145 E(BOND)=774.997 E(ANGL)=339.152 | | E(DIHE)=2837.826 E(IMPR)=76.716 E(VDW )=1791.468 E(ELEC)=-26467.601 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=64.442 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20582.078 grad(E)=7.894 E(BOND)=771.222 E(ANGL)=335.689 | | E(DIHE)=2837.798 E(IMPR)=75.926 E(VDW )=1791.291 E(ELEC)=-26467.324 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=64.436 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20642.876 grad(E)=5.820 E(BOND)=741.344 E(ANGL)=309.782 | | E(DIHE)=2837.575 E(IMPR)=70.670 E(VDW )=1789.785 E(ELEC)=-26464.829 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=64.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.341 grad(E)=4.889 E(BOND)=699.111 E(ANGL)=286.373 | | E(DIHE)=2837.295 E(IMPR)=72.010 E(VDW )=1786.700 E(ELEC)=-26458.664 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=64.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20718.834 grad(E)=7.821 E(BOND)=676.680 E(ANGL)=280.653 | | E(DIHE)=2837.066 E(IMPR)=88.968 E(VDW )=1782.718 E(ELEC)=-26456.350 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=63.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20732.915 grad(E)=4.084 E(BOND)=683.221 E(ANGL)=281.950 | | E(DIHE)=2837.135 E(IMPR)=66.200 E(VDW )=1784.313 E(ELEC)=-26457.314 | | E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=64.078 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20761.819 grad(E)=2.489 E(BOND)=671.371 E(ANGL)=273.937 | | E(DIHE)=2837.065 E(IMPR)=60.701 E(VDW )=1781.679 E(ELEC)=-26457.971 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=63.748 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20771.543 grad(E)=2.835 E(BOND)=668.503 E(ANGL)=269.866 | | E(DIHE)=2837.074 E(IMPR)=61.127 E(VDW )=1779.225 E(ELEC)=-26458.641 | | E(HARM)=0.000 E(CDIH)=7.860 E(NCS )=0.000 E(NOE )=63.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20780.411 grad(E)=4.465 E(BOND)=666.183 E(ANGL)=266.481 | | E(DIHE)=2836.790 E(IMPR)=65.276 E(VDW )=1776.071 E(ELEC)=-26461.646 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=62.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-20783.755 grad(E)=2.766 E(BOND)=666.128 E(ANGL)=267.029 | | E(DIHE)=2836.863 E(IMPR)=59.004 E(VDW )=1777.118 E(ELEC)=-26460.611 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=63.021 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20796.972 grad(E)=2.405 E(BOND)=663.007 E(ANGL)=264.162 | | E(DIHE)=2836.586 E(IMPR)=58.486 E(VDW )=1774.436 E(ELEC)=-26463.623 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=62.479 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20797.223 grad(E)=2.751 E(BOND)=662.893 E(ANGL)=263.937 | | E(DIHE)=2836.551 E(IMPR)=59.595 E(VDW )=1774.030 E(ELEC)=-26464.100 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=62.396 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20815.320 grad(E)=1.724 E(BOND)=660.761 E(ANGL)=260.841 | | E(DIHE)=2836.300 E(IMPR)=55.744 E(VDW )=1770.283 E(ELEC)=-26468.497 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=61.769 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20817.997 grad(E)=2.205 E(BOND)=661.938 E(ANGL)=260.588 | | E(DIHE)=2836.209 E(IMPR)=56.914 E(VDW )=1768.363 E(ELEC)=-26470.943 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=61.439 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20833.007 grad(E)=2.299 E(BOND)=661.137 E(ANGL)=257.284 | | E(DIHE)=2835.993 E(IMPR)=56.681 E(VDW )=1764.083 E(ELEC)=-26477.033 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=60.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20833.245 grad(E)=2.608 E(BOND)=661.665 E(ANGL)=257.187 | | E(DIHE)=2835.973 E(IMPR)=57.442 E(VDW )=1763.522 E(ELEC)=-26477.896 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=60.909 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20846.576 grad(E)=3.094 E(BOND)=664.377 E(ANGL)=255.806 | | E(DIHE)=2835.729 E(IMPR)=58.090 E(VDW )=1759.163 E(ELEC)=-26488.105 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=60.463 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20846.790 grad(E)=2.733 E(BOND)=663.760 E(ANGL)=255.748 | | E(DIHE)=2835.751 E(IMPR)=56.905 E(VDW )=1759.605 E(ELEC)=-26486.970 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=60.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20863.005 grad(E)=2.162 E(BOND)=664.611 E(ANGL)=255.865 | | E(DIHE)=2835.473 E(IMPR)=55.491 E(VDW )=1756.289 E(ELEC)=-26498.286 | | E(HARM)=0.000 E(CDIH)=7.403 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-20863.659 grad(E)=2.608 E(BOND)=665.701 E(ANGL)=256.602 | | E(DIHE)=2835.424 E(IMPR)=56.680 E(VDW )=1755.601 E(ELEC)=-26501.051 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=60.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-20872.447 grad(E)=3.693 E(BOND)=669.313 E(ANGL)=257.868 | | E(DIHE)=2834.512 E(IMPR)=60.774 E(VDW )=1752.633 E(ELEC)=-26514.430 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=59.763 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20874.416 grad(E)=2.466 E(BOND)=667.345 E(ANGL)=257.056 | | E(DIHE)=2834.772 E(IMPR)=56.426 E(VDW )=1753.399 E(ELEC)=-26510.431 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=59.848 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20885.175 grad(E)=1.682 E(BOND)=669.052 E(ANGL)=255.726 | | E(DIHE)=2833.952 E(IMPR)=55.384 E(VDW )=1751.629 E(ELEC)=-26518.042 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=59.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-20885.329 grad(E)=1.879 E(BOND)=669.670 E(ANGL)=255.742 | | E(DIHE)=2833.847 E(IMPR)=55.892 E(VDW )=1751.431 E(ELEC)=-26519.064 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=59.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20891.469 grad(E)=1.922 E(BOND)=670.098 E(ANGL)=254.290 | | E(DIHE)=2833.622 E(IMPR)=55.400 E(VDW )=1750.424 E(ELEC)=-26522.590 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=59.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20891.475 grad(E)=1.864 E(BOND)=670.049 E(ANGL)=254.310 | | E(DIHE)=2833.628 E(IMPR)=55.292 E(VDW )=1750.450 E(ELEC)=-26522.486 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=59.625 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20897.757 grad(E)=1.798 E(BOND)=669.163 E(ANGL)=253.130 | | E(DIHE)=2833.563 E(IMPR)=54.698 E(VDW )=1749.791 E(ELEC)=-26525.320 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=59.590 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20897.767 grad(E)=1.868 E(BOND)=669.172 E(ANGL)=253.112 | | E(DIHE)=2833.562 E(IMPR)=54.834 E(VDW )=1749.770 E(ELEC)=-26525.433 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=59.589 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20906.721 grad(E)=1.250 E(BOND)=667.252 E(ANGL)=252.416 | | E(DIHE)=2833.510 E(IMPR)=52.875 E(VDW )=1749.470 E(ELEC)=-26529.273 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=59.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-20908.673 grad(E)=1.678 E(BOND)=667.221 E(ANGL)=252.939 | | E(DIHE)=2833.501 E(IMPR)=53.368 E(VDW )=1749.443 E(ELEC)=-26532.076 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=59.544 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-20917.737 grad(E)=1.469 E(BOND)=665.355 E(ANGL)=252.627 | | E(DIHE)=2833.453 E(IMPR)=52.943 E(VDW )=1749.745 E(ELEC)=-26539.073 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=59.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20917.745 grad(E)=1.514 E(BOND)=665.403 E(ANGL)=252.676 | | E(DIHE)=2833.453 E(IMPR)=53.021 E(VDW )=1749.765 E(ELEC)=-26539.291 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=59.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20919.117 grad(E)=3.178 E(BOND)=664.876 E(ANGL)=252.206 | | E(DIHE)=2833.806 E(IMPR)=56.718 E(VDW )=1750.586 E(ELEC)=-26544.466 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=59.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-20921.815 grad(E)=1.615 E(BOND)=664.407 E(ANGL)=252.044 | | E(DIHE)=2833.634 E(IMPR)=52.932 E(VDW )=1750.157 E(ELEC)=-26542.149 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=59.349 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20926.692 grad(E)=1.208 E(BOND)=662.924 E(ANGL)=251.009 | | E(DIHE)=2833.939 E(IMPR)=52.283 E(VDW )=1750.480 E(ELEC)=-26544.197 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=59.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20926.892 grad(E)=1.454 E(BOND)=662.792 E(ANGL)=250.943 | | E(DIHE)=2834.020 E(IMPR)=52.654 E(VDW )=1750.584 E(ELEC)=-26544.701 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=59.227 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20932.300 grad(E)=1.425 E(BOND)=661.918 E(ANGL)=249.697 | | E(DIHE)=2834.272 E(IMPR)=52.497 E(VDW )=1751.085 E(ELEC)=-26548.283 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=59.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-20932.898 grad(E)=1.970 E(BOND)=661.967 E(ANGL)=249.426 | | E(DIHE)=2834.400 E(IMPR)=53.454 E(VDW )=1751.375 E(ELEC)=-26549.925 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=59.119 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20937.830 grad(E)=1.768 E(BOND)=663.650 E(ANGL)=249.087 | | E(DIHE)=2834.783 E(IMPR)=53.102 E(VDW )=1752.410 E(ELEC)=-26557.275 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=59.016 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-20937.992 grad(E)=1.471 E(BOND)=663.242 E(ANGL)=249.009 | | E(DIHE)=2834.722 E(IMPR)=52.571 E(VDW )=1752.228 E(ELEC)=-26556.168 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=59.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20942.463 grad(E)=1.038 E(BOND)=663.769 E(ANGL)=248.540 | | E(DIHE)=2834.800 E(IMPR)=51.900 E(VDW )=1752.649 E(ELEC)=-26560.605 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=58.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-20944.640 grad(E)=1.419 E(BOND)=665.685 E(ANGL)=248.692 | | E(DIHE)=2834.961 E(IMPR)=52.490 E(VDW )=1753.358 E(ELEC)=-26566.508 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=58.845 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-20948.967 grad(E)=2.038 E(BOND)=667.089 E(ANGL)=247.953 | | E(DIHE)=2835.004 E(IMPR)=53.633 E(VDW )=1754.863 E(ELEC)=-26573.851 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=58.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-20949.393 grad(E)=1.534 E(BOND)=666.422 E(ANGL)=247.925 | | E(DIHE)=2834.971 E(IMPR)=52.570 E(VDW )=1754.475 E(ELEC)=-26572.168 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=58.707 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20952.711 grad(E)=1.841 E(BOND)=666.915 E(ANGL)=246.907 | | E(DIHE)=2834.934 E(IMPR)=53.386 E(VDW )=1755.881 E(ELEC)=-26576.785 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=58.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-20953.044 grad(E)=1.368 E(BOND)=666.581 E(ANGL)=247.017 | | E(DIHE)=2834.937 E(IMPR)=52.490 E(VDW )=1755.528 E(ELEC)=-26575.719 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=58.636 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20957.001 grad(E)=0.926 E(BOND)=666.204 E(ANGL)=246.242 | | E(DIHE)=2834.635 E(IMPR)=52.034 E(VDW )=1756.453 E(ELEC)=-26578.659 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=58.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-20957.598 grad(E)=1.226 E(BOND)=666.474 E(ANGL)=246.094 | | E(DIHE)=2834.492 E(IMPR)=52.542 E(VDW )=1757.029 E(ELEC)=-26580.316 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=58.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-20960.676 grad(E)=1.612 E(BOND)=666.955 E(ANGL)=246.379 | | E(DIHE)=2834.114 E(IMPR)=52.929 E(VDW )=1758.413 E(ELEC)=-26585.744 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=58.550 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-20960.755 grad(E)=1.382 E(BOND)=666.786 E(ANGL)=246.269 | | E(DIHE)=2834.162 E(IMPR)=52.577 E(VDW )=1758.213 E(ELEC)=-26585.007 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=58.556 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20963.953 grad(E)=1.279 E(BOND)=667.379 E(ANGL)=246.928 | | E(DIHE)=2833.939 E(IMPR)=52.193 E(VDW )=1759.476 E(ELEC)=-26590.187 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=58.494 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20963.954 grad(E)=1.296 E(BOND)=667.395 E(ANGL)=246.943 | | E(DIHE)=2833.936 E(IMPR)=52.214 E(VDW )=1759.494 E(ELEC)=-26590.256 | | E(HARM)=0.000 E(CDIH)=7.827 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20967.493 grad(E)=1.086 E(BOND)=666.811 E(ANGL)=247.082 | | E(DIHE)=2833.799 E(IMPR)=51.910 E(VDW )=1760.686 E(ELEC)=-26593.898 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=58.443 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-20967.743 grad(E)=1.391 E(BOND)=666.825 E(ANGL)=247.291 | | E(DIHE)=2833.760 E(IMPR)=52.344 E(VDW )=1761.127 E(ELEC)=-26595.151 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=58.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20971.123 grad(E)=1.239 E(BOND)=665.817 E(ANGL)=247.060 | | E(DIHE)=2833.819 E(IMPR)=51.950 E(VDW )=1762.951 E(ELEC)=-26598.688 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=58.395 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20971.163 grad(E)=1.111 E(BOND)=665.831 E(ANGL)=247.027 | | E(DIHE)=2833.809 E(IMPR)=51.776 E(VDW )=1762.763 E(ELEC)=-26598.345 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=58.398 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.074 grad(E)=0.720 E(BOND)=664.449 E(ANGL)=246.321 | | E(DIHE)=2833.842 E(IMPR)=51.338 E(VDW )=1763.932 E(ELEC)=-26600.025 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=58.395 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-20974.431 grad(E)=0.926 E(BOND)=664.113 E(ANGL)=246.197 | | E(DIHE)=2833.875 E(IMPR)=51.556 E(VDW )=1764.538 E(ELEC)=-26600.850 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=58.396 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-20977.107 grad(E)=0.796 E(BOND)=663.997 E(ANGL)=246.447 | | E(DIHE)=2833.872 E(IMPR)=51.394 E(VDW )=1766.160 E(ELEC)=-26605.029 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=58.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.200 grad(E)=0.951 E(BOND)=664.124 E(ANGL)=246.606 | | E(DIHE)=2833.876 E(IMPR)=51.586 E(VDW )=1766.536 E(ELEC)=-26605.962 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=58.365 | | 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= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-20979.071 grad(E)=1.637 E(BOND)=665.218 E(ANGL)=247.136 | | E(DIHE)=2833.817 E(IMPR)=52.402 E(VDW )=1768.667 E(ELEC)=-26612.049 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=58.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-20979.290 grad(E)=1.215 E(BOND)=664.816 E(ANGL)=246.906 | | E(DIHE)=2833.827 E(IMPR)=51.789 E(VDW )=1768.132 E(ELEC)=-26610.562 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=58.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20981.712 grad(E)=0.864 E(BOND)=665.769 E(ANGL)=246.861 | | E(DIHE)=2833.798 E(IMPR)=51.367 E(VDW )=1769.909 E(ELEC)=-26615.112 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=58.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.774 grad(E)=0.999 E(BOND)=666.036 E(ANGL)=246.908 | | E(DIHE)=2833.795 E(IMPR)=51.518 E(VDW )=1770.252 E(ELEC)=-26615.964 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=58.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.029 grad(E)=0.823 E(BOND)=666.006 E(ANGL)=245.765 | | E(DIHE)=2833.816 E(IMPR)=51.444 E(VDW )=1771.755 E(ELEC)=-26618.574 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=58.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20984.314 grad(E)=1.132 E(BOND)=666.233 E(ANGL)=245.350 | | E(DIHE)=2833.834 E(IMPR)=51.805 E(VDW )=1772.537 E(ELEC)=-26619.887 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=58.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-20985.580 grad(E)=1.517 E(BOND)=666.690 E(ANGL)=244.457 | | E(DIHE)=2833.892 E(IMPR)=52.371 E(VDW )=1774.884 E(ELEC)=-26623.742 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=58.278 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20986.004 grad(E)=0.937 E(BOND)=666.395 E(ANGL)=244.659 | | E(DIHE)=2833.869 E(IMPR)=51.600 E(VDW )=1774.083 E(ELEC)=-26622.457 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=58.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20987.806 grad(E)=0.667 E(BOND)=666.627 E(ANGL)=244.605 | | E(DIHE)=2833.920 E(IMPR)=51.235 E(VDW )=1775.129 E(ELEC)=-26625.062 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=58.294 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-20988.649 grad(E)=0.925 E(BOND)=667.433 E(ANGL)=244.869 | | E(DIHE)=2834.004 E(IMPR)=51.288 E(VDW )=1776.535 E(ELEC)=-26628.428 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=58.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-20990.394 grad(E)=1.435 E(BOND)=669.020 E(ANGL)=245.481 | | E(DIHE)=2834.042 E(IMPR)=51.706 E(VDW )=1778.929 E(ELEC)=-26635.263 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=58.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-20990.601 grad(E)=1.059 E(BOND)=668.506 E(ANGL)=245.243 | | E(DIHE)=2834.025 E(IMPR)=51.212 E(VDW )=1778.324 E(ELEC)=-26633.586 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=58.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20992.540 grad(E)=0.908 E(BOND)=669.054 E(ANGL)=245.300 | | E(DIHE)=2833.968 E(IMPR)=51.033 E(VDW )=1780.101 E(ELEC)=-26637.838 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=58.414 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20992.541 grad(E)=0.902 E(BOND)=669.048 E(ANGL)=245.298 | | E(DIHE)=2833.968 E(IMPR)=51.027 E(VDW )=1780.089 E(ELEC)=-26637.811 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=58.414 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20994.373 grad(E)=0.665 E(BOND)=668.310 E(ANGL)=244.836 | | E(DIHE)=2833.859 E(IMPR)=50.759 E(VDW )=1781.534 E(ELEC)=-26639.664 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=58.453 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-20994.569 grad(E)=0.873 E(BOND)=668.132 E(ANGL)=244.739 | | E(DIHE)=2833.822 E(IMPR)=50.961 E(VDW )=1782.207 E(ELEC)=-26640.501 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=58.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-20996.240 grad(E)=1.085 E(BOND)=666.733 E(ANGL)=244.214 | | E(DIHE)=2833.561 E(IMPR)=51.322 E(VDW )=1784.372 E(ELEC)=-26642.619 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=58.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20996.266 grad(E)=0.960 E(BOND)=666.841 E(ANGL)=244.239 | | E(DIHE)=2833.588 E(IMPR)=51.162 E(VDW )=1784.127 E(ELEC)=-26642.386 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=58.565 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20997.744 grad(E)=0.991 E(BOND)=666.269 E(ANGL)=244.227 | | E(DIHE)=2833.307 E(IMPR)=51.389 E(VDW )=1786.078 E(ELEC)=-26645.276 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=58.711 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20997.769 grad(E)=0.871 E(BOND)=666.296 E(ANGL)=244.205 | | E(DIHE)=2833.337 E(IMPR)=51.240 E(VDW )=1785.851 E(ELEC)=-26644.946 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=58.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20999.199 grad(E)=0.745 E(BOND)=666.530 E(ANGL)=244.457 | | E(DIHE)=2833.154 E(IMPR)=51.245 E(VDW )=1787.253 E(ELEC)=-26648.239 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=58.841 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-20999.238 grad(E)=0.873 E(BOND)=666.628 E(ANGL)=244.544 | | E(DIHE)=2833.120 E(IMPR)=51.381 E(VDW )=1787.531 E(ELEC)=-26648.877 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=58.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21000.509 grad(E)=0.842 E(BOND)=667.112 E(ANGL)=244.907 | | E(DIHE)=2833.006 E(IMPR)=51.150 E(VDW )=1789.279 E(ELEC)=-26652.616 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=59.059 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21000.533 grad(E)=0.735 E(BOND)=667.020 E(ANGL)=244.840 | | E(DIHE)=2833.018 E(IMPR)=51.070 E(VDW )=1789.068 E(ELEC)=-26652.174 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=59.037 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21001.903 grad(E)=0.519 E(BOND)=666.741 E(ANGL)=244.497 | | E(DIHE)=2832.979 E(IMPR)=50.672 E(VDW )=1790.305 E(ELEC)=-26653.784 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=59.126 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21002.360 grad(E)=0.729 E(BOND)=666.788 E(ANGL)=244.357 | | E(DIHE)=2832.952 E(IMPR)=50.588 E(VDW )=1791.569 E(ELEC)=-26655.390 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=59.218 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-21004.245 grad(E)=0.863 E(BOND)=666.627 E(ANGL)=243.713 | | E(DIHE)=2832.938 E(IMPR)=50.438 E(VDW )=1794.095 E(ELEC)=-26658.894 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=59.291 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21004.249 grad(E)=0.904 E(BOND)=666.646 E(ANGL)=243.699 | | E(DIHE)=2832.938 E(IMPR)=50.468 E(VDW )=1794.218 E(ELEC)=-26659.061 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=59.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21004.883 grad(E)=1.504 E(BOND)=667.687 E(ANGL)=243.903 | | E(DIHE)=2832.958 E(IMPR)=51.026 E(VDW )=1796.910 E(ELEC)=-26664.273 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=59.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21005.384 grad(E)=0.829 E(BOND)=667.162 E(ANGL)=243.749 | | E(DIHE)=2832.947 E(IMPR)=50.258 E(VDW )=1795.821 E(ELEC)=-26662.195 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=59.317 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21006.732 grad(E)=0.549 E(BOND)=667.827 E(ANGL)=243.942 | | E(DIHE)=2832.993 E(IMPR)=50.018 E(VDW )=1797.182 E(ELEC)=-26665.553 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=59.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21007.009 grad(E)=0.730 E(BOND)=668.500 E(ANGL)=244.207 | | E(DIHE)=2833.031 E(IMPR)=50.147 E(VDW )=1798.158 E(ELEC)=-26667.910 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=59.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21008.112 grad(E)=0.979 E(BOND)=668.876 E(ANGL)=244.137 | | E(DIHE)=2833.025 E(IMPR)=50.388 E(VDW )=1800.136 E(ELEC)=-26671.457 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=59.317 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21008.130 grad(E)=0.867 E(BOND)=668.805 E(ANGL)=244.129 | | E(DIHE)=2833.025 E(IMPR)=50.271 E(VDW )=1799.913 E(ELEC)=-26671.063 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=59.318 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21009.304 grad(E)=0.699 E(BOND)=668.743 E(ANGL)=243.829 | | E(DIHE)=2832.967 E(IMPR)=50.154 E(VDW )=1801.722 E(ELEC)=-26673.475 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=59.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21009.307 grad(E)=0.733 E(BOND)=668.753 E(ANGL)=243.822 | | E(DIHE)=2832.964 E(IMPR)=50.181 E(VDW )=1801.814 E(ELEC)=-26673.594 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=59.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.538 grad(E)=0.521 E(BOND)=668.309 E(ANGL)=243.461 | | E(DIHE)=2832.894 E(IMPR)=49.832 E(VDW )=1803.152 E(ELEC)=-26674.974 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=59.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.873 grad(E)=0.735 E(BOND)=668.136 E(ANGL)=243.285 | | E(DIHE)=2832.843 E(IMPR)=49.862 E(VDW )=1804.326 E(ELEC)=-26676.156 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=59.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21012.368 grad(E)=0.862 E(BOND)=668.008 E(ANGL)=243.253 | | E(DIHE)=2832.534 E(IMPR)=49.903 E(VDW )=1806.918 E(ELEC)=-26679.865 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=59.315 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21012.371 grad(E)=0.823 E(BOND)=667.995 E(ANGL)=243.242 | | E(DIHE)=2832.547 E(IMPR)=49.866 E(VDW )=1806.802 E(ELEC)=-26679.703 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=59.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21013.526 grad(E)=0.890 E(BOND)=668.229 E(ANGL)=243.808 | | E(DIHE)=2832.256 E(IMPR)=50.041 E(VDW )=1809.394 E(ELEC)=-26684.089 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=59.318 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21013.590 grad(E)=0.708 E(BOND)=668.129 E(ANGL)=243.665 | | E(DIHE)=2832.308 E(IMPR)=49.837 E(VDW )=1808.905 E(ELEC)=-26683.274 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=59.317 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21014.760 grad(E)=0.585 E(BOND)=667.882 E(ANGL)=243.899 | | E(DIHE)=2832.251 E(IMPR)=49.768 E(VDW )=1810.435 E(ELEC)=-26685.761 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=59.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21014.872 grad(E)=0.776 E(BOND)=667.889 E(ANGL)=244.066 | | E(DIHE)=2832.232 E(IMPR)=49.919 E(VDW )=1811.084 E(ELEC)=-26686.798 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=59.294 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21015.520 grad(E)=1.150 E(BOND)=667.778 E(ANGL)=244.162 | | E(DIHE)=2832.185 E(IMPR)=50.208 E(VDW )=1813.348 E(ELEC)=-26689.903 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=59.245 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21015.730 grad(E)=0.726 E(BOND)=667.749 E(ANGL)=244.085 | | E(DIHE)=2832.199 E(IMPR)=49.812 E(VDW )=1812.592 E(ELEC)=-26688.878 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=59.261 | | 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 =-21016.763 grad(E)=0.500 E(BOND)=667.622 E(ANGL)=243.809 | | E(DIHE)=2832.151 E(IMPR)=49.623 E(VDW )=1813.924 E(ELEC)=-26690.607 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=59.211 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21016.930 grad(E)=0.670 E(BOND)=667.669 E(ANGL)=243.732 | | E(DIHE)=2832.128 E(IMPR)=49.721 E(VDW )=1814.726 E(ELEC)=-26691.630 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=59.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21017.923 grad(E)=0.761 E(BOND)=668.042 E(ANGL)=243.682 | | E(DIHE)=2832.076 E(IMPR)=49.637 E(VDW )=1816.678 E(ELEC)=-26694.668 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=59.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21017.924 grad(E)=0.737 E(BOND)=668.023 E(ANGL)=243.679 | | E(DIHE)=2832.077 E(IMPR)=49.621 E(VDW )=1816.616 E(ELEC)=-26694.574 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=59.088 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21018.851 grad(E)=0.709 E(BOND)=668.961 E(ANGL)=243.775 | | E(DIHE)=2832.128 E(IMPR)=49.517 E(VDW )=1818.709 E(ELEC)=-26698.496 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=58.977 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21018.856 grad(E)=0.663 E(BOND)=668.889 E(ANGL)=243.760 | | E(DIHE)=2832.125 E(IMPR)=49.487 E(VDW )=1818.577 E(ELEC)=-26698.251 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=58.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21019.917 grad(E)=0.461 E(BOND)=669.514 E(ANGL)=243.566 | | E(DIHE)=2832.186 E(IMPR)=49.418 E(VDW )=1820.189 E(ELEC)=-26701.320 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=58.911 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21020.112 grad(E)=0.627 E(BOND)=670.073 E(ANGL)=243.538 | | E(DIHE)=2832.233 E(IMPR)=49.587 E(VDW )=1821.249 E(ELEC)=-26703.309 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=58.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21021.138 grad(E)=0.856 E(BOND)=670.280 E(ANGL)=243.117 | | E(DIHE)=2832.211 E(IMPR)=49.829 E(VDW )=1823.568 E(ELEC)=-26706.727 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=58.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21021.145 grad(E)=0.788 E(BOND)=670.244 E(ANGL)=243.135 | | E(DIHE)=2832.212 E(IMPR)=49.763 E(VDW )=1823.386 E(ELEC)=-26706.462 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=58.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21022.040 grad(E)=0.725 E(BOND)=670.366 E(ANGL)=242.952 | | E(DIHE)=2832.223 E(IMPR)=49.710 E(VDW )=1825.615 E(ELEC)=-26709.521 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=58.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21022.056 grad(E)=0.633 E(BOND)=670.327 E(ANGL)=242.955 | | E(DIHE)=2832.221 E(IMPR)=49.643 E(VDW )=1825.350 E(ELEC)=-26709.161 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=58.847 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21022.953 grad(E)=0.466 E(BOND)=670.142 E(ANGL)=242.981 | | E(DIHE)=2832.244 E(IMPR)=49.488 E(VDW )=1826.648 E(ELEC)=-26711.000 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=58.857 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21023.273 grad(E)=0.689 E(BOND)=670.154 E(ANGL)=243.134 | | E(DIHE)=2832.274 E(IMPR)=49.571 E(VDW )=1828.030 E(ELEC)=-26712.930 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=58.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21023.585 grad(E)=1.333 E(BOND)=670.740 E(ANGL)=243.557 | | E(DIHE)=2832.292 E(IMPR)=50.184 E(VDW )=1830.704 E(ELEC)=-26717.597 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=58.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21023.971 grad(E)=0.706 E(BOND)=670.417 E(ANGL)=243.329 | | E(DIHE)=2832.282 E(IMPR)=49.540 E(VDW )=1829.556 E(ELEC)=-26715.609 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=58.894 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21024.937 grad(E)=0.457 E(BOND)=670.754 E(ANGL)=243.444 | | E(DIHE)=2832.246 E(IMPR)=49.368 E(VDW )=1831.069 E(ELEC)=-26718.448 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=58.939 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21025.104 grad(E)=0.597 E(BOND)=671.097 E(ANGL)=243.600 | | E(DIHE)=2832.227 E(IMPR)=49.444 E(VDW )=1832.022 E(ELEC)=-26720.210 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=58.969 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21026.141 grad(E)=0.497 E(BOND)=670.524 E(ANGL)=243.256 | | E(DIHE)=2832.089 E(IMPR)=49.582 E(VDW )=1833.807 E(ELEC)=-26722.163 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=59.055 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21026.230 grad(E)=0.651 E(BOND)=670.395 E(ANGL)=243.182 | | E(DIHE)=2832.038 E(IMPR)=49.777 E(VDW )=1834.512 E(ELEC)=-26722.922 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=59.089 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21026.853 grad(E)=0.944 E(BOND)=669.329 E(ANGL)=242.853 | | E(DIHE)=2832.031 E(IMPR)=50.207 E(VDW )=1837.016 E(ELEC)=-26725.029 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21027.008 grad(E)=0.621 E(BOND)=669.593 E(ANGL)=242.912 | | E(DIHE)=2832.031 E(IMPR)=49.849 E(VDW )=1836.237 E(ELEC)=-26724.381 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=59.141 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21027.867 grad(E)=0.505 E(BOND)=669.092 E(ANGL)=242.890 | | E(DIHE)=2832.069 E(IMPR)=49.781 E(VDW )=1837.737 E(ELEC)=-26726.133 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=59.133 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21027.907 grad(E)=0.618 E(BOND)=669.012 E(ANGL)=242.915 | | E(DIHE)=2832.081 E(IMPR)=49.858 E(VDW )=1838.142 E(ELEC)=-26726.600 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=59.131 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21028.480 grad(E)=0.935 E(BOND)=669.351 E(ANGL)=243.252 | | E(DIHE)=2832.055 E(IMPR)=49.935 E(VDW )=1839.975 E(ELEC)=-26729.776 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=59.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21028.563 grad(E)=0.670 E(BOND)=669.221 E(ANGL)=243.137 | | E(DIHE)=2832.061 E(IMPR)=49.756 E(VDW )=1839.490 E(ELEC)=-26728.943 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=59.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21029.374 grad(E)=0.475 E(BOND)=669.725 E(ANGL)=243.423 | | E(DIHE)=2831.995 E(IMPR)=49.460 E(VDW )=1840.773 E(ELEC)=-26731.526 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=59.025 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21029.421 grad(E)=0.586 E(BOND)=669.929 E(ANGL)=243.543 | | E(DIHE)=2831.977 E(IMPR)=49.481 E(VDW )=1841.171 E(ELEC)=-26732.318 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=59.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21030.278 grad(E)=0.484 E(BOND)=670.135 E(ANGL)=243.600 | | E(DIHE)=2831.893 E(IMPR)=49.301 E(VDW )=1842.371 E(ELEC)=-26734.349 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=58.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21030.367 grad(E)=0.648 E(BOND)=670.311 E(ANGL)=243.675 | | E(DIHE)=2831.860 E(IMPR)=49.357 E(VDW )=1842.908 E(ELEC)=-26735.246 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=58.929 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21030.864 grad(E)=0.956 E(BOND)=670.595 E(ANGL)=243.452 | | E(DIHE)=2831.812 E(IMPR)=49.720 E(VDW )=1844.560 E(ELEC)=-26737.691 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=58.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21031.008 grad(E)=0.614 E(BOND)=670.453 E(ANGL)=243.492 | | E(DIHE)=2831.826 E(IMPR)=49.391 E(VDW )=1844.024 E(ELEC)=-26736.907 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=58.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21031.792 grad(E)=0.397 E(BOND)=670.668 E(ANGL)=243.239 | | E(DIHE)=2831.759 E(IMPR)=49.367 E(VDW )=1845.034 E(ELEC)=-26738.545 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=58.874 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21031.914 grad(E)=0.516 E(BOND)=670.899 E(ANGL)=243.160 | | E(DIHE)=2831.726 E(IMPR)=49.488 E(VDW )=1845.628 E(ELEC)=-26739.494 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=58.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21032.744 grad(E)=0.398 E(BOND)=671.484 E(ANGL)=243.181 | | E(DIHE)=2831.695 E(IMPR)=49.478 E(VDW )=1846.795 E(ELEC)=-26742.105 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=58.876 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21032.822 grad(E)=0.521 E(BOND)=671.815 E(ANGL)=243.248 | | E(DIHE)=2831.687 E(IMPR)=49.574 E(VDW )=1847.284 E(ELEC)=-26743.182 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=58.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-21033.423 grad(E)=0.848 E(BOND)=672.092 E(ANGL)=243.574 | | E(DIHE)=2831.823 E(IMPR)=49.518 E(VDW )=1848.929 E(ELEC)=-26746.083 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=58.885 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21033.500 grad(E)=0.620 E(BOND)=671.971 E(ANGL)=243.458 | | E(DIHE)=2831.786 E(IMPR)=49.400 E(VDW )=1848.510 E(ELEC)=-26745.352 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=58.883 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21034.007 grad(E)=0.717 E(BOND)=671.783 E(ANGL)=243.537 | | E(DIHE)=2831.913 E(IMPR)=49.226 E(VDW )=1849.706 E(ELEC)=-26746.853 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=58.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21034.042 grad(E)=0.559 E(BOND)=671.797 E(ANGL)=243.505 | | E(DIHE)=2831.886 E(IMPR)=49.168 E(VDW )=1849.464 E(ELEC)=-26746.552 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=58.875 | | 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 768129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21034.672 grad(E)=0.387 E(BOND)=671.422 E(ANGL)=243.256 | | E(DIHE)=2831.940 E(IMPR)=49.020 E(VDW )=1850.141 E(ELEC)=-26747.118 | | E(HARM)=0.000 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=58.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21034.810 grad(E)=0.530 E(BOND)=671.236 E(ANGL)=243.132 | | E(DIHE)=2831.983 E(IMPR)=49.065 E(VDW )=1850.649 E(ELEC)=-26747.533 | | E(HARM)=0.000 E(CDIH)=7.799 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21035.376 grad(E)=0.716 E(BOND)=670.931 E(ANGL)=242.903 | | E(DIHE)=2831.916 E(IMPR)=49.331 E(VDW )=1851.582 E(ELEC)=-26748.689 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=58.880 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21035.395 grad(E)=0.599 E(BOND)=670.956 E(ANGL)=242.925 | | E(DIHE)=2831.926 E(IMPR)=49.222 E(VDW )=1851.435 E(ELEC)=-26748.511 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=58.877 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21036.044 grad(E)=0.439 E(BOND)=671.044 E(ANGL)=242.979 | | E(DIHE)=2831.833 E(IMPR)=49.298 E(VDW )=1852.249 E(ELEC)=-26750.099 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=58.906 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21036.052 grad(E)=0.487 E(BOND)=671.073 E(ANGL)=242.998 | | E(DIHE)=2831.822 E(IMPR)=49.345 E(VDW )=1852.350 E(ELEC)=-26750.293 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=58.910 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21036.646 grad(E)=0.418 E(BOND)=671.116 E(ANGL)=243.057 | | E(DIHE)=2831.851 E(IMPR)=49.394 E(VDW )=1852.945 E(ELEC)=-26751.607 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=58.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21036.732 grad(E)=0.590 E(BOND)=671.205 E(ANGL)=243.130 | | E(DIHE)=2831.868 E(IMPR)=49.545 E(VDW )=1853.277 E(ELEC)=-26752.328 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=58.924 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21037.278 grad(E)=0.623 E(BOND)=671.442 E(ANGL)=243.173 | | E(DIHE)=2831.848 E(IMPR)=49.496 E(VDW )=1854.157 E(ELEC)=-26753.973 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=58.933 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21037.300 grad(E)=0.512 E(BOND)=671.381 E(ANGL)=243.152 | | E(DIHE)=2831.851 E(IMPR)=49.432 E(VDW )=1854.010 E(ELEC)=-26753.703 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=58.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21037.892 grad(E)=0.399 E(BOND)=671.416 E(ANGL)=242.914 | | E(DIHE)=2831.738 E(IMPR)=49.277 E(VDW )=1854.500 E(ELEC)=-26754.409 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=58.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21037.998 grad(E)=0.564 E(BOND)=671.518 E(ANGL)=242.815 | | E(DIHE)=2831.667 E(IMPR)=49.304 E(VDW )=1854.820 E(ELEC)=-26754.859 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=58.957 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21038.350 grad(E)=0.842 E(BOND)=671.645 E(ANGL)=242.630 | | E(DIHE)=2831.519 E(IMPR)=49.471 E(VDW )=1855.590 E(ELEC)=-26756.038 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=59.011 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21038.465 grad(E)=0.529 E(BOND)=671.565 E(ANGL)=242.666 | | E(DIHE)=2831.567 E(IMPR)=49.254 E(VDW )=1855.332 E(ELEC)=-26755.649 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=58.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21039.027 grad(E)=0.370 E(BOND)=671.660 E(ANGL)=242.699 | | E(DIHE)=2831.581 E(IMPR)=49.208 E(VDW )=1855.813 E(ELEC)=-26756.779 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=59.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21039.129 grad(E)=0.500 E(BOND)=671.797 E(ANGL)=242.769 | | E(DIHE)=2831.592 E(IMPR)=49.299 E(VDW )=1856.126 E(ELEC)=-26757.501 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=59.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21039.549 grad(E)=0.701 E(BOND)=672.177 E(ANGL)=243.096 | | E(DIHE)=2831.706 E(IMPR)=49.493 E(VDW )=1856.720 E(ELEC)=-26759.506 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=59.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21039.589 grad(E)=0.531 E(BOND)=672.065 E(ANGL)=243.006 | | E(DIHE)=2831.679 E(IMPR)=49.361 E(VDW )=1856.584 E(ELEC)=-26759.052 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=59.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21040.123 grad(E)=0.404 E(BOND)=672.204 E(ANGL)=243.197 | | E(DIHE)=2831.679 E(IMPR)=49.335 E(VDW )=1856.940 E(ELEC)=-26760.253 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=59.152 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21040.138 grad(E)=0.472 E(BOND)=672.253 E(ANGL)=243.250 | | E(DIHE)=2831.680 E(IMPR)=49.379 E(VDW )=1857.011 E(ELEC)=-26760.486 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=59.160 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21040.720 grad(E)=0.338 E(BOND)=672.125 E(ANGL)=243.163 | | E(DIHE)=2831.620 E(IMPR)=49.218 E(VDW )=1857.331 E(ELEC)=-26761.012 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=59.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21040.805 grad(E)=0.453 E(BOND)=672.126 E(ANGL)=243.160 | | E(DIHE)=2831.592 E(IMPR)=49.232 E(VDW )=1857.514 E(ELEC)=-26761.300 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=59.187 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21041.452 grad(E)=0.487 E(BOND)=671.733 E(ANGL)=243.155 | | E(DIHE)=2831.527 E(IMPR)=49.090 E(VDW )=1857.913 E(ELEC)=-26761.754 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=59.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21041.453 grad(E)=0.510 E(BOND)=671.724 E(ANGL)=243.160 | | E(DIHE)=2831.525 E(IMPR)=49.096 E(VDW )=1857.933 E(ELEC)=-26761.775 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=59.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21041.643 grad(E)=0.966 E(BOND)=671.875 E(ANGL)=243.339 | | E(DIHE)=2831.497 E(IMPR)=49.413 E(VDW )=1858.306 E(ELEC)=-26762.964 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=59.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21041.833 grad(E)=0.526 E(BOND)=671.776 E(ANGL)=243.240 | | E(DIHE)=2831.508 E(IMPR)=49.082 E(VDW )=1858.148 E(ELEC)=-26762.474 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=59.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21042.360 grad(E)=0.341 E(BOND)=672.012 E(ANGL)=243.326 | | E(DIHE)=2831.458 E(IMPR)=49.073 E(VDW )=1858.341 E(ELEC)=-26763.465 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=59.205 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21042.455 grad(E)=0.445 E(BOND)=672.234 E(ANGL)=243.429 | | E(DIHE)=2831.430 E(IMPR)=49.175 E(VDW )=1858.470 E(ELEC)=-26764.096 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=59.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21042.953 grad(E)=0.467 E(BOND)=672.166 E(ANGL)=243.376 | | E(DIHE)=2831.263 E(IMPR)=49.346 E(VDW )=1858.706 E(ELEC)=-26764.723 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=59.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21042.961 grad(E)=0.529 E(BOND)=672.172 E(ANGL)=243.378 | | E(DIHE)=2831.240 E(IMPR)=49.405 E(VDW )=1858.740 E(ELEC)=-26764.812 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=59.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21043.348 grad(E)=0.573 E(BOND)=671.839 E(ANGL)=243.205 | | E(DIHE)=2831.184 E(IMPR)=49.510 E(VDW )=1859.001 E(ELEC)=-26764.984 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=59.201 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21043.371 grad(E)=0.453 E(BOND)=671.884 E(ANGL)=243.226 | | E(DIHE)=2831.194 E(IMPR)=49.427 E(VDW )=1858.950 E(ELEC)=-26764.952 | | E(HARM)=0.000 E(CDIH)=7.698 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21043.814 grad(E)=0.307 E(BOND)=671.591 E(ANGL)=243.085 | | E(DIHE)=2831.273 E(IMPR)=49.256 E(VDW )=1859.084 E(ELEC)=-26764.967 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=59.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21043.950 grad(E)=0.416 E(BOND)=671.403 E(ANGL)=243.004 | | E(DIHE)=2831.351 E(IMPR)=49.220 E(VDW )=1859.216 E(ELEC)=-26764.978 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=59.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21044.503 grad(E)=0.404 E(BOND)=671.804 E(ANGL)=243.138 | | E(DIHE)=2831.420 E(IMPR)=49.116 E(VDW )=1859.311 E(ELEC)=-26766.125 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=59.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21044.512 grad(E)=0.459 E(BOND)=671.886 E(ANGL)=243.172 | | E(DIHE)=2831.430 E(IMPR)=49.133 E(VDW )=1859.327 E(ELEC)=-26766.293 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=59.223 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21044.712 grad(E)=0.848 E(BOND)=672.498 E(ANGL)=243.509 | | E(DIHE)=2831.454 E(IMPR)=49.345 E(VDW )=1859.404 E(ELEC)=-26767.788 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=59.277 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21044.854 grad(E)=0.484 E(BOND)=672.223 E(ANGL)=243.355 | | E(DIHE)=2831.444 E(IMPR)=49.105 E(VDW )=1859.371 E(ELEC)=-26767.204 | | E(HARM)=0.000 E(CDIH)=7.596 E(NCS )=0.000 E(NOE )=59.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21045.285 grad(E)=0.351 E(BOND)=672.340 E(ANGL)=243.455 | | E(DIHE)=2831.430 E(IMPR)=49.073 E(VDW )=1859.388 E(ELEC)=-26767.833 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=59.290 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21045.317 grad(E)=0.443 E(BOND)=672.416 E(ANGL)=243.511 | | E(DIHE)=2831.426 E(IMPR)=49.123 E(VDW )=1859.396 E(ELEC)=-26768.056 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=59.303 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21045.685 grad(E)=0.488 E(BOND)=672.315 E(ANGL)=243.359 | | E(DIHE)=2831.416 E(IMPR)=49.240 E(VDW )=1859.443 E(ELEC)=-26768.322 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=59.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21045.686 grad(E)=0.463 E(BOND)=672.316 E(ANGL)=243.365 | | E(DIHE)=2831.416 E(IMPR)=49.221 E(VDW )=1859.441 E(ELEC)=-26768.309 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=59.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21046.148 grad(E)=0.322 E(BOND)=672.260 E(ANGL)=243.140 | | E(DIHE)=2831.422 E(IMPR)=49.196 E(VDW )=1859.505 E(ELEC)=-26768.557 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=59.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21046.180 grad(E)=0.401 E(BOND)=672.277 E(ANGL)=243.088 | | E(DIHE)=2831.426 E(IMPR)=49.246 E(VDW )=1859.530 E(ELEC)=-26768.641 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=59.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21046.622 grad(E)=0.399 E(BOND)=672.394 E(ANGL)=243.219 | | E(DIHE)=2831.349 E(IMPR)=49.178 E(VDW )=1859.580 E(ELEC)=-26769.286 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=59.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21046.637 grad(E)=0.480 E(BOND)=672.443 E(ANGL)=243.263 | | E(DIHE)=2831.332 E(IMPR)=49.205 E(VDW )=1859.592 E(ELEC)=-26769.430 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.340 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21046.956 grad(E)=0.561 E(BOND)=672.651 E(ANGL)=243.537 | | E(DIHE)=2831.297 E(IMPR)=49.165 E(VDW )=1859.690 E(ELEC)=-26770.313 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=59.350 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21046.988 grad(E)=0.418 E(BOND)=672.583 E(ANGL)=243.460 | | E(DIHE)=2831.305 E(IMPR)=49.105 E(VDW )=1859.666 E(ELEC)=-26770.109 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=59.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21047.362 grad(E)=0.294 E(BOND)=672.382 E(ANGL)=243.452 | | E(DIHE)=2831.302 E(IMPR)=49.036 E(VDW )=1859.721 E(ELEC)=-26770.249 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=59.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21047.431 grad(E)=0.403 E(BOND)=672.302 E(ANGL)=243.477 | | E(DIHE)=2831.303 E(IMPR)=49.075 E(VDW )=1859.759 E(ELEC)=-26770.338 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=59.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21047.790 grad(E)=0.542 E(BOND)=671.822 E(ANGL)=243.098 | | E(DIHE)=2831.376 E(IMPR)=49.170 E(VDW )=1859.764 E(ELEC)=-26769.999 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=59.376 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21047.796 grad(E)=0.478 E(BOND)=671.866 E(ANGL)=243.135 | | E(DIHE)=2831.367 E(IMPR)=49.131 E(VDW )=1859.763 E(ELEC)=-26770.039 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=59.375 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21048.142 grad(E)=0.440 E(BOND)=671.606 E(ANGL)=242.767 | | E(DIHE)=2831.446 E(IMPR)=49.168 E(VDW )=1859.725 E(ELEC)=-26769.857 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21048.143 grad(E)=0.418 E(BOND)=671.616 E(ANGL)=242.782 | | E(DIHE)=2831.442 E(IMPR)=49.155 E(VDW )=1859.726 E(ELEC)=-26769.866 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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 | ------------------------------------------------------------------------------- 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. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.432 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.322 E(NOE)= 5.194 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.860 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.249 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.698 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.432 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.322 E(NOE)= 5.194 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.255 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.860 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.981 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 53 ========== set-i-atoms 15 GLU HA set-j-atoms 16 GLY HN R= 2.731 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.111 E(NOE)= 0.620 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.255 E(NOE)= 3.249 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.406 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.166 E(NOE)= 1.383 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.698 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.343 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.562 ========== spectrum 1 restraint 128 ========== set-i-atoms 16 GLY HN set-j-atoms 65 LYS HA R= 3.211 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.636 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.199 E(NOE)= 1.972 ========== spectrum 1 restraint 204 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.251 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 245 ========== set-i-atoms 84 ALA HA set-j-atoms 89 ILE HG12 R= 4.441 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.698 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.512 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.152 E(NOE)= 1.150 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.839 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.061 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.672 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.192 E(NOE)= 1.848 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.432 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.322 E(NOE)= 5.194 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.898 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.190 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.150 E(NOE)= 1.122 ========== spectrum 1 restraint 842 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.830 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.200 E(NOE)= 1.990 ========== spectrum 1 restraint 1347 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.404 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.184 E(NOE)= 1.689 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 37 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 37 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.285707E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.193 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.807 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.822 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.822062 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 40 N | 40 CA ) 1.368 1.458 -0.090 2.029 250.000 ( 39 C | 40 N ) 1.277 1.329 -0.052 0.685 250.000 ( 40 C | 41 N ) 1.277 1.329 -0.052 0.679 250.000 ( 74 C | 75 N ) 1.274 1.329 -0.055 0.768 250.000 ( 97 N | 97 CA ) 1.407 1.458 -0.051 0.652 250.000 ( 102 CB | 102 CG ) 1.571 1.520 0.051 0.651 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187072E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HA | 15 CA | 15 C ) 102.913 108.991 -6.079 0.563 50.000 ( 25 HN | 25 N | 25 CA ) 112.249 119.237 -6.988 0.744 50.000 ( 24 C | 25 N | 25 HN ) 124.606 119.249 5.358 0.437 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.161 109.283 -5.122 0.400 50.000 ( 31 HN | 31 N | 31 CA ) 113.532 119.237 -5.705 0.496 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.276 109.283 -6.007 0.550 50.000 ( 30 C | 31 N | 31 HN ) 124.322 119.249 5.073 0.392 50.000 ( 38 CA | 38 CB | 38 HB2 ) 104.116 109.283 -5.167 0.407 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.351 108.693 6.658 0.675 50.000 ( 40 HN | 40 N | 40 CA ) 114.176 119.237 -5.061 0.390 50.000 ( 40 CA | 40 CB | 40 HB2 ) 101.664 109.283 -7.619 0.884 50.000 ( 40 CA | 40 CB | 40 CG ) 122.321 116.039 6.283 3.006 250.000 ( 40 CB | 40 CG | 40 HG ) 99.525 109.249 -9.724 1.440 50.000 ( 95 N | 95 CA | 95 C ) 105.244 111.140 -5.895 2.647 250.000 ( 97 HN | 97 N | 97 CA ) 112.897 119.237 -6.340 0.612 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.850 109.283 -5.433 0.450 50.000 ( 102 CA | 102 CB | 102 CG ) 120.457 114.059 6.398 3.117 250.000 ( 102 CB | 102 CG | 102 CD ) 116.582 111.312 5.270 2.115 250.000 ( 105 CA | 105 CB | 105 HB2 ) 103.979 109.283 -5.304 0.429 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.549 109.283 -6.734 0.691 50.000 ( 123 HN | 123 N | 123 CA ) 112.539 119.237 -6.697 0.683 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.203 109.283 -5.080 0.393 50.000 ( 123 CB | 123 CG | 123 HG ) 101.670 109.249 -7.579 0.875 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.068 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06773 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 169.867 180.000 10.133 3.128 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 169.614 180.000 10.386 3.286 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.760 180.000 6.240 1.186 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.774 180.000 -5.226 0.832 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.430 180.000 -5.570 0.945 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.648 180.000 -5.352 0.873 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) -6.022 0.000 6.022 1.105 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.143 180.000 5.857 1.045 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.082 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08225 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3822 atoms have been selected out of 5782 SELRPN: 3822 atoms have been selected out of 5782 SELRPN: 3822 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5782 SELRPN: 1960 atoms have been selected out of 5782 SELRPN: 1960 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5782 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11466 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21209.438 grad(E)=2.629 E(BOND)=671.616 E(ANGL)=128.802 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1859.726 E(ELEC)=-26769.866 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 2 ------ stepsize= 0.3747 ----------------------- | Etotal =804.582 grad(E)=99.199 E(BOND)=10316.424 E(ANGL)=12716.284 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=2293.393 E(ELEC)=-27421.804 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21209.550 grad(E)=2.633 E(BOND)=672.668 E(ANGL)=129.421 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1859.526 E(ELEC)=-26771.450 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21209.736 grad(E)=2.631 E(BOND)=672.695 E(ANGL)=129.156 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1859.322 E(ELEC)=-26771.194 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-21209.872 grad(E)=2.638 E(BOND)=672.868 E(ANGL)=128.735 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1858.960 E(ELEC)=-26770.720 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21210.410 grad(E)=2.632 E(BOND)=672.709 E(ANGL)=128.656 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1858.607 E(ELEC)=-26770.666 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-21210.854 grad(E)=2.634 E(BOND)=672.787 E(ANGL)=128.573 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1858.038 E(ELEC)=-26770.537 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-21210.627 grad(E)=2.701 E(BOND)=675.240 E(ANGL)=131.901 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1857.433 E(ELEC)=-26775.485 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-21211.130 grad(E)=2.637 E(BOND)=673.669 E(ANGL)=129.800 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1857.758 E(ELEC)=-26772.642 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21211.317 grad(E)=2.632 E(BOND)=671.501 E(ANGL)=128.567 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1857.232 E(ELEC)=-26768.900 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-21211.339 grad(E)=2.629 E(BOND)=671.997 E(ANGL)=128.837 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1857.358 E(ELEC)=-26769.815 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21211.434 grad(E)=2.629 E(BOND)=671.874 E(ANGL)=128.801 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1857.256 E(ELEC)=-26769.650 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 13 ------ stepsize= 0.0037 ----------------------- | Etotal =-21211.996 grad(E)=2.637 E(BOND)=670.947 E(ANGL)=128.521 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1856.391 E(ELEC)=-26768.139 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 14 ------ stepsize= 0.0020 ----------------------- | Etotal =-21212.074 grad(E)=2.648 E(BOND)=670.578 E(ANGL)=128.409 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1855.961 E(ELEC)=-26767.306 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-21212.338 grad(E)=2.670 E(BOND)=673.288 E(ANGL)=130.696 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1854.528 E(ELEC)=-26771.135 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21212.523 grad(E)=2.639 E(BOND)=672.151 E(ANGL)=129.631 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1855.060 E(ELEC)=-26769.649 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21212.795 grad(E)=2.629 E(BOND)=671.699 E(ANGL)=128.891 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1854.435 E(ELEC)=-26768.105 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21212.796 grad(E)=2.629 E(BOND)=671.685 E(ANGL)=128.854 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1854.402 E(ELEC)=-26768.021 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21212.882 grad(E)=2.629 E(BOND)=671.847 E(ANGL)=128.841 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1854.207 E(ELEC)=-26768.061 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 20 ------ stepsize= 0.0038 ----------------------- | Etotal =-21213.204 grad(E)=2.648 E(BOND)=673.324 E(ANGL)=128.877 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1852.684 E(ELEC)=-26768.373 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21213.714 grad(E)=2.636 E(BOND)=675.104 E(ANGL)=129.091 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1850.786 E(ELEC)=-26768.980 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21213.749 grad(E)=2.641 E(BOND)=675.756 E(ANGL)=129.233 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1850.160 E(ELEC)=-26769.182 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-21214.139 grad(E)=2.634 E(BOND)=674.070 E(ANGL)=128.320 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1848.388 E(ELEC)=-26765.201 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21214.141 grad(E)=2.635 E(BOND)=673.963 E(ANGL)=128.262 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1848.261 E(ELEC)=-26764.911 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-21214.430 grad(E)=2.629 E(BOND)=672.015 E(ANGL)=128.792 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1847.311 E(ELEC)=-26762.832 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-21214.455 grad(E)=2.629 E(BOND)=671.322 E(ANGL)=129.015 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1846.946 E(ELEC)=-26762.023 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-21214.563 grad(E)=2.634 E(BOND)=670.543 E(ANGL)=128.913 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1846.367 E(ELEC)=-26760.670 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21214.563 grad(E)=2.633 E(BOND)=670.591 E(ANGL)=128.915 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1846.404 E(ELEC)=-26760.758 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21214.750 grad(E)=2.631 E(BOND)=670.515 E(ANGL)=128.906 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1845.867 E(ELEC)=-26760.322 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =-21214.959 grad(E)=2.640 E(BOND)=670.494 E(ANGL)=128.956 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1844.465 E(ELEC)=-26759.159 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-21215.577 grad(E)=2.631 E(BOND)=670.604 E(ANGL)=129.018 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1843.059 E(ELEC)=-26758.542 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 32 ------ stepsize= 0.0008 ----------------------- | Etotal =-21215.856 grad(E)=2.630 E(BOND)=671.064 E(ANGL)=129.150 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1841.375 E(ELEC)=-26757.730 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-21215.638 grad(E)=2.679 E(BOND)=669.757 E(ANGL)=127.533 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1840.553 E(ELEC)=-26753.766 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21215.923 grad(E)=2.631 E(BOND)=670.613 E(ANGL)=128.507 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1841.104 E(ELEC)=-26756.432 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21216.053 grad(E)=2.630 E(BOND)=671.083 E(ANGL)=128.467 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1840.823 E(ELEC)=-26756.710 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 36 ------ stepsize= 0.0031 ----------------------- | Etotal =-21216.638 grad(E)=2.639 E(BOND)=675.730 E(ANGL)=128.172 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1838.367 E(ELEC)=-26759.193 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 37 ------ stepsize= 0.0011 ----------------------- | Etotal =-21217.260 grad(E)=2.638 E(BOND)=676.469 E(ANGL)=129.661 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1836.485 E(ELEC)=-26760.159 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-21217.265 grad(E)=2.636 E(BOND)=676.377 E(ANGL)=129.537 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1836.623 E(ELEC)=-26760.086 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 39 ------ stepsize= 0.0010 ----------------------- | Etotal =-21217.143 grad(E)=2.678 E(BOND)=667.866 E(ANGL)=126.724 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1834.628 E(ELEC)=-26746.646 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21217.470 grad(E)=2.633 E(BOND)=672.522 E(ANGL)=128.136 | | E(DIHE)=2831.442 E(IMPR)=1.841 E(VDW )=1835.731 E(ELEC)=-26754.144 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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 | ------------------------------------------------------------------------------- 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 5782 X-PLOR> vector do (refx=x) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17346 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 768487 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 =-23482.624 grad(E)=2.365 E(BOND)=672.522 E(ANGL)=128.136 | | E(DIHE)=566.288 E(IMPR)=1.841 E(VDW )=1835.731 E(ELEC)=-26754.144 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=59.385 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23491.801 grad(E)=2.015 E(BOND)=668.876 E(ANGL)=129.337 | | E(DIHE)=566.461 E(IMPR)=1.917 E(VDW )=1834.036 E(ELEC)=-26758.261 | | E(HARM)=0.010 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=59.192 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23513.233 grad(E)=2.372 E(BOND)=665.848 E(ANGL)=141.728 | | E(DIHE)=567.464 E(IMPR)=2.474 E(VDW )=1825.859 E(ELEC)=-26779.136 | | E(HARM)=0.361 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=58.236 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23543.040 grad(E)=1.921 E(BOND)=655.580 E(ANGL)=159.148 | | E(DIHE)=567.779 E(IMPR)=4.252 E(VDW )=1816.098 E(ELEC)=-26803.564 | | E(HARM)=1.598 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=51.743 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23543.049 grad(E)=1.884 E(BOND)=655.395 E(ANGL)=158.727 | | E(DIHE)=567.772 E(IMPR)=4.212 E(VDW )=1816.255 E(ELEC)=-26803.136 | | E(HARM)=1.567 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=51.851 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23568.579 grad(E)=1.536 E(BOND)=653.393 E(ANGL)=165.783 | | E(DIHE)=568.794 E(IMPR)=6.502 E(VDW )=1805.490 E(ELEC)=-26822.274 | | E(HARM)=2.972 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=47.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23572.783 grad(E)=2.177 E(BOND)=658.498 E(ANGL)=173.159 | | E(DIHE)=569.528 E(IMPR)=8.315 E(VDW )=1799.421 E(ELEC)=-26834.159 | | E(HARM)=4.228 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=44.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23585.796 grad(E)=2.489 E(BOND)=664.344 E(ANGL)=185.365 | | E(DIHE)=570.587 E(IMPR)=14.513 E(VDW )=1780.929 E(ELEC)=-26857.166 | | E(HARM)=8.797 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=40.631 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23592.083 grad(E)=1.455 E(BOND)=654.929 E(ANGL)=179.074 | | E(DIHE)=570.170 E(IMPR)=12.030 E(VDW )=1787.180 E(ELEC)=-26848.901 | | E(HARM)=6.875 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=41.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23604.199 grad(E)=1.105 E(BOND)=654.958 E(ANGL)=177.890 | | E(DIHE)=570.332 E(IMPR)=13.416 E(VDW )=1783.494 E(ELEC)=-26856.493 | | E(HARM)=7.903 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=41.159 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23606.504 grad(E)=1.509 E(BOND)=658.144 E(ANGL)=178.452 | | E(DIHE)=570.452 E(IMPR)=14.410 E(VDW )=1781.236 E(ELEC)=-26861.454 | | E(HARM)=8.696 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=40.665 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23615.739 grad(E)=1.718 E(BOND)=660.589 E(ANGL)=178.937 | | E(DIHE)=571.093 E(IMPR)=17.191 E(VDW )=1777.325 E(ELEC)=-26874.312 | | E(HARM)=11.026 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=39.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23617.096 grad(E)=1.196 E(BOND)=657.439 E(ANGL)=177.877 | | E(DIHE)=570.913 E(IMPR)=16.412 E(VDW )=1778.267 E(ELEC)=-26870.916 | | E(HARM)=10.337 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=39.459 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23626.237 grad(E)=0.956 E(BOND)=655.538 E(ANGL)=178.440 | | E(DIHE)=570.989 E(IMPR)=17.766 E(VDW )=1777.888 E(ELEC)=-26880.623 | | E(HARM)=11.633 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=39.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23627.858 grad(E)=1.340 E(BOND)=656.774 E(ANGL)=179.864 | | E(DIHE)=571.055 E(IMPR)=18.679 E(VDW )=1777.782 E(ELEC)=-26886.753 | | E(HARM)=12.566 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=38.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23636.292 grad(E)=1.370 E(BOND)=653.402 E(ANGL)=181.348 | | E(DIHE)=571.375 E(IMPR)=21.036 E(VDW )=1778.495 E(ELEC)=-26900.430 | | E(HARM)=15.335 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=39.063 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23636.719 grad(E)=1.098 E(BOND)=652.717 E(ANGL)=180.662 | | E(DIHE)=571.313 E(IMPR)=20.591 E(VDW )=1778.311 E(ELEC)=-26897.976 | | E(HARM)=14.789 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=39.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23644.884 grad(E)=0.860 E(BOND)=650.235 E(ANGL)=179.392 | | E(DIHE)=571.619 E(IMPR)=21.861 E(VDW )=1777.811 E(ELEC)=-26904.535 | | E(HARM)=16.513 E(CDIH)=3.454 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23646.239 grad(E)=1.216 E(BOND)=650.898 E(ANGL)=179.524 | | E(DIHE)=571.816 E(IMPR)=22.694 E(VDW )=1777.620 E(ELEC)=-26908.587 | | E(HARM)=17.693 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=38.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23652.602 grad(E)=1.497 E(BOND)=653.957 E(ANGL)=184.557 | | E(DIHE)=572.310 E(IMPR)=25.187 E(VDW )=1774.541 E(ELEC)=-26925.838 | | E(HARM)=21.420 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.752 | | 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= -0.0002 ----------------------- | Etotal =-23653.403 grad(E)=1.085 E(BOND)=651.596 E(ANGL)=182.803 | | E(DIHE)=572.181 E(IMPR)=24.537 E(VDW )=1775.254 E(ELEC)=-26921.516 | | E(HARM)=20.422 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=37.959 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23660.882 grad(E)=0.838 E(BOND)=649.004 E(ANGL)=185.167 | | E(DIHE)=572.523 E(IMPR)=25.811 E(VDW )=1772.105 E(ELEC)=-26928.790 | | E(HARM)=22.759 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=37.497 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23661.699 grad(E)=1.112 E(BOND)=649.328 E(ANGL)=186.893 | | E(DIHE)=572.685 E(IMPR)=26.426 E(VDW )=1770.748 E(ELEC)=-26932.118 | | E(HARM)=23.920 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=37.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23668.845 grad(E)=1.190 E(BOND)=650.911 E(ANGL)=190.837 | | E(DIHE)=573.226 E(IMPR)=27.784 E(VDW )=1765.128 E(ELEC)=-26943.967 | | E(HARM)=27.500 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=37.082 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23668.980 grad(E)=1.042 E(BOND)=650.096 E(ANGL)=190.151 | | E(DIHE)=573.159 E(IMPR)=27.611 E(VDW )=1765.771 E(ELEC)=-26942.548 | | E(HARM)=27.039 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=37.102 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23674.626 grad(E)=1.067 E(BOND)=650.889 E(ANGL)=193.720 | | E(DIHE)=573.675 E(IMPR)=28.517 E(VDW )=1761.014 E(ELEC)=-26951.832 | | E(HARM)=30.125 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=37.065 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23674.706 grad(E)=0.953 E(BOND)=650.376 E(ANGL)=193.205 | | E(DIHE)=573.618 E(IMPR)=28.416 E(VDW )=1761.498 E(ELEC)=-26950.851 | | E(HARM)=29.778 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=37.065 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23680.027 grad(E)=0.760 E(BOND)=647.199 E(ANGL)=196.108 | | E(DIHE)=574.057 E(IMPR)=29.259 E(VDW )=1759.082 E(ELEC)=-26957.437 | | E(HARM)=32.345 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=36.921 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23680.076 grad(E)=0.834 E(BOND)=647.178 E(ANGL)=196.536 | | E(DIHE)=574.106 E(IMPR)=29.353 E(VDW )=1758.838 E(ELEC)=-26958.137 | | E(HARM)=32.634 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=36.911 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23683.765 grad(E)=0.906 E(BOND)=647.653 E(ANGL)=200.275 | | E(DIHE)=574.491 E(IMPR)=29.888 E(VDW )=1757.354 E(ELEC)=-26966.937 | | E(HARM)=34.773 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=36.367 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23683.796 grad(E)=0.829 E(BOND)=647.399 E(ANGL)=199.887 | | E(DIHE)=574.458 E(IMPR)=29.841 E(VDW )=1757.472 E(ELEC)=-26966.200 | | E(HARM)=34.586 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=36.411 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23687.916 grad(E)=0.680 E(BOND)=646.387 E(ANGL)=199.788 | | E(DIHE)=574.839 E(IMPR)=30.180 E(VDW )=1756.834 E(ELEC)=-26971.268 | | E(HARM)=36.368 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=36.102 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23687.972 grad(E)=0.760 E(BOND)=646.545 E(ANGL)=199.897 | | E(DIHE)=574.891 E(IMPR)=30.229 E(VDW )=1756.762 E(ELEC)=-26971.930 | | E(HARM)=36.615 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=36.066 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23691.472 grad(E)=0.806 E(BOND)=646.755 E(ANGL)=200.434 | | E(DIHE)=575.136 E(IMPR)=30.496 E(VDW )=1756.421 E(ELEC)=-26977.801 | | E(HARM)=38.285 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=36.105 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23691.472 grad(E)=0.801 E(BOND)=646.738 E(ANGL)=200.426 | | E(DIHE)=575.134 E(IMPR)=30.494 E(VDW )=1756.423 E(ELEC)=-26977.762 | | E(HARM)=38.273 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=36.105 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23694.941 grad(E)=0.690 E(BOND)=646.746 E(ANGL)=201.801 | | E(DIHE)=575.408 E(IMPR)=30.967 E(VDW )=1755.689 E(ELEC)=-26984.051 | | E(HARM)=40.074 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23694.941 grad(E)=0.692 E(BOND)=646.750 E(ANGL)=201.805 | | E(DIHE)=575.409 E(IMPR)=30.968 E(VDW )=1755.687 E(ELEC)=-26984.065 | | E(HARM)=40.078 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=35.834 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23697.813 grad(E)=0.674 E(BOND)=645.623 E(ANGL)=201.899 | | E(DIHE)=575.654 E(IMPR)=31.526 E(VDW )=1754.827 E(ELEC)=-26987.196 | | E(HARM)=41.512 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=35.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23697.837 grad(E)=0.738 E(BOND)=645.675 E(ANGL)=201.963 | | E(DIHE)=575.679 E(IMPR)=31.585 E(VDW )=1754.746 E(ELEC)=-26987.512 | | E(HARM)=41.664 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=35.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23700.579 grad(E)=0.666 E(BOND)=645.850 E(ANGL)=203.491 | | E(DIHE)=575.871 E(IMPR)=32.151 E(VDW )=1753.220 E(ELEC)=-26992.235 | | E(HARM)=43.203 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=35.503 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23743.783 grad(E)=0.704 E(BOND)=645.850 E(ANGL)=203.491 | | E(DIHE)=575.871 E(IMPR)=32.151 E(VDW )=1753.220 E(ELEC)=-26992.235 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=35.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-23738.062 grad(E)=2.335 E(BOND)=649.756 E(ANGL)=203.714 | | E(DIHE)=576.091 E(IMPR)=33.049 E(VDW )=1751.662 E(ELEC)=-26993.223 | | E(HARM)=0.090 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=35.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23745.435 grad(E)=0.546 E(BOND)=644.805 E(ANGL)=203.112 | | E(DIHE)=575.936 E(IMPR)=32.430 E(VDW )=1752.705 E(ELEC)=-26992.551 | | E(HARM)=0.009 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=35.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23746.909 grad(E)=0.377 E(BOND)=644.816 E(ANGL)=203.485 | | E(DIHE)=575.952 E(IMPR)=32.798 E(VDW )=1752.151 E(ELEC)=-26994.163 | | E(HARM)=0.029 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=35.565 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23747.471 grad(E)=0.528 E(BOND)=645.474 E(ANGL)=204.173 | | E(DIHE)=575.971 E(IMPR)=33.214 E(VDW )=1751.554 E(ELEC)=-26995.947 | | E(HARM)=0.071 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=35.575 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-23749.701 grad(E)=0.584 E(BOND)=645.464 E(ANGL)=205.850 | | E(DIHE)=576.201 E(IMPR)=34.426 E(VDW )=1750.093 E(ELEC)=-26999.947 | | E(HARM)=0.203 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=35.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-23749.765 grad(E)=0.692 E(BOND)=645.695 E(ANGL)=206.272 | | E(DIHE)=576.247 E(IMPR)=34.673 E(VDW )=1749.812 E(ELEC)=-27000.745 | | E(HARM)=0.241 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=35.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-23752.491 grad(E)=0.543 E(BOND)=644.703 E(ANGL)=210.627 | | E(DIHE)=576.567 E(IMPR)=36.247 E(VDW )=1747.417 E(ELEC)=-27006.659 | | E(HARM)=0.558 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=35.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-23752.601 grad(E)=0.648 E(BOND)=644.733 E(ANGL)=211.839 | | E(DIHE)=576.647 E(IMPR)=36.641 E(VDW )=1746.854 E(ELEC)=-27008.105 | | E(HARM)=0.661 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=35.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23755.395 grad(E)=0.584 E(BOND)=644.868 E(ANGL)=216.432 | | E(DIHE)=577.012 E(IMPR)=38.352 E(VDW )=1744.854 E(ELEC)=-27015.771 | | E(HARM)=1.219 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=35.235 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-23755.435 grad(E)=0.656 E(BOND)=645.064 E(ANGL)=217.125 | | E(DIHE)=577.062 E(IMPR)=38.591 E(VDW )=1744.594 E(ELEC)=-27016.813 | | E(HARM)=1.312 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=35.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-23757.701 grad(E)=0.753 E(BOND)=645.220 E(ANGL)=219.494 | | E(DIHE)=577.503 E(IMPR)=40.432 E(VDW )=1743.161 E(ELEC)=-27022.800 | | E(HARM)=2.213 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=34.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23757.795 grad(E)=0.618 E(BOND)=644.881 E(ANGL)=219.011 | | E(DIHE)=577.428 E(IMPR)=40.120 E(VDW )=1743.386 E(ELEC)=-27021.803 | | E(HARM)=2.042 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=34.877 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23760.318 grad(E)=0.534 E(BOND)=645.741 E(ANGL)=220.444 | | E(DIHE)=577.674 E(IMPR)=41.328 E(VDW )=1742.646 E(ELEC)=-27027.909 | | E(HARM)=2.843 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=34.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23760.432 grad(E)=0.655 E(BOND)=646.305 E(ANGL)=220.951 | | E(DIHE)=577.741 E(IMPR)=41.654 E(VDW )=1742.467 E(ELEC)=-27029.523 | | E(HARM)=3.084 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=34.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23762.849 grad(E)=0.694 E(BOND)=646.025 E(ANGL)=221.964 | | E(DIHE)=577.983 E(IMPR)=42.870 E(VDW )=1742.587 E(ELEC)=-27035.607 | | E(HARM)=4.355 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23762.866 grad(E)=0.639 E(BOND)=645.938 E(ANGL)=221.843 | | E(DIHE)=577.963 E(IMPR)=42.774 E(VDW )=1742.573 E(ELEC)=-27035.137 | | E(HARM)=4.247 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=34.416 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23765.409 grad(E)=0.634 E(BOND)=645.429 E(ANGL)=222.238 | | E(DIHE)=578.252 E(IMPR)=43.448 E(VDW )=1742.860 E(ELEC)=-27040.068 | | E(HARM)=5.518 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=34.367 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23765.432 grad(E)=0.693 E(BOND)=645.501 E(ANGL)=222.328 | | E(DIHE)=578.283 E(IMPR)=43.520 E(VDW )=1742.897 E(ELEC)=-27040.579 | | E(HARM)=5.663 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=34.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-23768.159 grad(E)=0.603 E(BOND)=645.393 E(ANGL)=223.898 | | E(DIHE)=578.614 E(IMPR)=43.958 E(VDW )=1743.092 E(ELEC)=-27047.132 | | E(HARM)=7.254 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=34.280 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23768.171 grad(E)=0.643 E(BOND)=645.499 E(ANGL)=224.043 | | E(DIHE)=578.638 E(IMPR)=43.990 E(VDW )=1743.111 E(ELEC)=-27047.596 | | E(HARM)=7.377 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23770.978 grad(E)=0.567 E(BOND)=644.255 E(ANGL)=224.575 | | E(DIHE)=578.849 E(IMPR)=44.196 E(VDW )=1742.723 E(ELEC)=-27051.479 | | E(HARM)=8.995 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=34.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23771.087 grad(E)=0.685 E(BOND)=644.315 E(ANGL)=224.819 | | E(DIHE)=578.902 E(IMPR)=44.252 E(VDW )=1742.647 E(ELEC)=-27052.415 | | E(HARM)=9.420 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=34.556 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23773.266 grad(E)=0.778 E(BOND)=645.560 E(ANGL)=226.226 | | E(DIHE)=579.338 E(IMPR)=44.441 E(VDW )=1741.195 E(ELEC)=-27058.889 | | E(HARM)=11.708 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=34.606 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23773.413 grad(E)=0.609 E(BOND)=644.961 E(ANGL)=225.825 | | E(DIHE)=579.248 E(IMPR)=44.396 E(VDW )=1741.472 E(ELEC)=-27057.588 | | E(HARM)=11.219 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=34.592 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23775.554 grad(E)=0.467 E(BOND)=645.482 E(ANGL)=226.091 | | E(DIHE)=579.508 E(IMPR)=44.478 E(VDW )=1739.958 E(ELEC)=-27060.326 | | E(HARM)=12.702 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=34.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-23775.617 grad(E)=0.542 E(BOND)=645.793 E(ANGL)=226.230 | | E(DIHE)=579.562 E(IMPR)=44.499 E(VDW )=1739.665 E(ELEC)=-27060.877 | | E(HARM)=13.018 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=34.366 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-23776.917 grad(E)=0.548 E(BOND)=644.863 E(ANGL)=227.022 | | E(DIHE)=579.849 E(IMPR)=44.608 E(VDW )=1737.966 E(ELEC)=-27062.334 | | E(HARM)=14.452 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=34.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-23777.013 grad(E)=0.419 E(BOND)=644.816 E(ANGL)=226.780 | | E(DIHE)=579.788 E(IMPR)=44.582 E(VDW )=1738.310 E(ELEC)=-27062.031 | | E(HARM)=14.143 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=34.473 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-23778.068 grad(E)=0.339 E(BOND)=644.286 E(ANGL)=227.971 | | E(DIHE)=579.929 E(IMPR)=44.682 E(VDW )=1737.291 E(ELEC)=-27063.713 | | E(HARM)=14.758 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=34.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-23778.148 grad(E)=0.437 E(BOND)=644.282 E(ANGL)=228.477 | | E(DIHE)=579.982 E(IMPR)=44.721 E(VDW )=1736.927 E(ELEC)=-27064.326 | | E(HARM)=14.990 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=34.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-23779.191 grad(E)=0.414 E(BOND)=643.604 E(ANGL)=229.398 | | E(DIHE)=580.177 E(IMPR)=44.950 E(VDW )=1735.600 E(ELEC)=-27065.634 | | E(HARM)=15.766 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=34.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-23779.198 grad(E)=0.382 E(BOND)=643.602 E(ANGL)=229.309 | | E(DIHE)=580.162 E(IMPR)=44.932 E(VDW )=1735.698 E(ELEC)=-27065.536 | | E(HARM)=15.705 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=34.574 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23780.115 grad(E)=0.349 E(BOND)=643.187 E(ANGL)=230.057 | | E(DIHE)=580.286 E(IMPR)=45.062 E(VDW )=1735.018 E(ELEC)=-27066.953 | | E(HARM)=16.178 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=34.752 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-23780.134 grad(E)=0.400 E(BOND)=643.199 E(ANGL)=230.209 | | E(DIHE)=580.308 E(IMPR)=45.085 E(VDW )=1734.909 E(ELEC)=-27067.187 | | E(HARM)=16.259 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=34.783 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-23781.060 grad(E)=0.395 E(BOND)=643.013 E(ANGL)=230.405 | | E(DIHE)=580.444 E(IMPR)=45.373 E(VDW )=1733.993 E(ELEC)=-27068.331 | | E(HARM)=16.739 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=35.040 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23781.060 grad(E)=0.390 E(BOND)=643.009 E(ANGL)=230.399 | | E(DIHE)=580.442 E(IMPR)=45.369 E(VDW )=1734.005 E(ELEC)=-27068.315 | | E(HARM)=16.732 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=35.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23781.923 grad(E)=0.370 E(BOND)=643.969 E(ANGL)=229.408 | | E(DIHE)=580.573 E(IMPR)=45.744 E(VDW )=1733.165 E(ELEC)=-27069.397 | | E(HARM)=17.124 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=35.192 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23781.923 grad(E)=0.365 E(BOND)=643.950 E(ANGL)=229.419 | | E(DIHE)=580.571 E(IMPR)=45.739 E(VDW )=1733.177 E(ELEC)=-27069.382 | | E(HARM)=17.118 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=35.190 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-23782.535 grad(E)=0.400 E(BOND)=644.895 E(ANGL)=228.432 | | E(DIHE)=580.726 E(IMPR)=46.073 E(VDW )=1732.746 E(ELEC)=-27070.263 | | E(HARM)=17.415 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=35.116 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5782 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76913 8.70740 19.65417 velocity [A/ps] : 0.01320 -0.01179 -0.01403 ang. mom. [amu A/ps] : 38317.85168 100649.15193-121761.44087 kin. ener. [Kcal/mol] : 0.17628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76913 8.70740 19.65417 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22078.182 E(kin)=1721.768 temperature=99.900 | | Etotal =-23799.950 grad(E)=0.432 E(BOND)=644.895 E(ANGL)=228.432 | | E(DIHE)=580.726 E(IMPR)=46.073 E(VDW )=1732.746 E(ELEC)=-27070.263 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=35.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20034.481 E(kin)=1410.457 temperature=81.837 | | Etotal =-21444.937 grad(E)=16.416 E(BOND)=1246.296 E(ANGL)=662.812 | | E(DIHE)=598.542 E(IMPR)=73.528 E(VDW )=1735.856 E(ELEC)=-26243.904 | | E(HARM)=439.346 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=37.529 | | 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)=-20899.834 E(kin)=1388.605 temperature=80.569 | | Etotal =-22288.439 grad(E)=12.824 E(BOND)=975.987 E(ANGL)=526.152 | | E(DIHE)=587.224 E(IMPR)=60.726 E(VDW )=1773.137 E(ELEC)=-26611.846 | | E(HARM)=356.584 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=39.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=652.037 E(kin)=171.043 temperature=9.924 | | Etotal =574.200 grad(E)=2.469 E(BOND)=106.123 E(ANGL)=101.714 | | E(DIHE)=4.766 E(IMPR)=7.683 E(VDW )=40.330 E(ELEC)=302.009 | | E(HARM)=147.393 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20351.828 E(kin)=1774.489 temperature=102.959 | | Etotal =-22126.317 grad(E)=15.149 E(BOND)=970.754 E(ANGL)=640.325 | | E(DIHE)=616.267 E(IMPR)=65.215 E(VDW )=1807.166 E(ELEC)=-26649.410 | | E(HARM)=379.035 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=40.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20118.302 E(kin)=1789.532 temperature=103.832 | | Etotal =-21907.835 grad(E)=14.629 E(BOND)=1053.933 E(ANGL)=616.327 | | E(DIHE)=608.419 E(IMPR)=73.173 E(VDW )=1765.747 E(ELEC)=-26487.378 | | E(HARM)=417.751 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=39.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.108 E(kin)=147.630 temperature=8.566 | | Etotal =215.969 grad(E)=1.793 E(BOND)=98.210 E(ANGL)=74.015 | | E(DIHE)=4.461 E(IMPR)=4.003 E(VDW )=21.849 E(ELEC)=121.051 | | E(HARM)=30.762 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=0.904 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20509.068 E(kin)=1589.069 temperature=92.201 | | Etotal =-22098.137 grad(E)=13.727 E(BOND)=1014.960 E(ANGL)=571.239 | | E(DIHE)=597.822 E(IMPR)=66.950 E(VDW )=1769.442 E(ELEC)=-26549.612 | | E(HARM)=387.167 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=39.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=613.027 E(kin)=256.341 temperature=14.873 | | Etotal =473.697 grad(E)=2.339 E(BOND)=109.419 E(ANGL)=99.724 | | E(DIHE)=11.559 E(IMPR)=8.733 E(VDW )=32.644 E(ELEC)=238.337 | | E(HARM)=110.774 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20224.805 E(kin)=1741.314 temperature=101.034 | | Etotal =-21966.119 grad(E)=14.204 E(BOND)=1047.810 E(ANGL)=593.775 | | E(DIHE)=616.122 E(IMPR)=67.608 E(VDW )=1803.424 E(ELEC)=-26547.612 | | E(HARM)=405.233 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=39.789 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20292.376 E(kin)=1701.732 temperature=98.738 | | Etotal =-21994.108 grad(E)=14.253 E(BOND)=1044.310 E(ANGL)=593.219 | | E(DIHE)=615.950 E(IMPR)=63.566 E(VDW )=1815.840 E(ELEC)=-26579.357 | | E(HARM)=406.999 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=39.466 | | 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)=52.904 E(kin)=106.419 temperature=6.175 | | Etotal =113.048 grad(E)=1.390 E(BOND)=83.876 E(ANGL)=48.259 | | E(DIHE)=0.946 E(IMPR)=2.038 E(VDW )=5.715 E(ELEC)=38.448 | | E(HARM)=14.240 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20436.837 E(kin)=1626.623 temperature=94.380 | | Etotal =-22063.461 grad(E)=13.902 E(BOND)=1024.743 E(ANGL)=578.566 | | E(DIHE)=603.864 E(IMPR)=65.822 E(VDW )=1784.908 E(ELEC)=-26559.527 | | E(HARM)=393.778 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=39.343 | | 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 150 steps ----------------------- | E(kin)+E(total)=511.764 E(kin)=224.506 temperature=13.026 | | Etotal =395.294 grad(E)=2.086 E(BOND)=102.558 E(ANGL)=86.681 | | E(DIHE)=12.744 E(IMPR)=7.400 E(VDW )=34.636 E(ELEC)=196.364 | | E(HARM)=91.299 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.443 | | 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 768238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20330.230 E(kin)=1736.411 temperature=100.750 | | Etotal =-22066.642 grad(E)=13.841 E(BOND)=988.492 E(ANGL)=580.773 | | E(DIHE)=601.220 E(IMPR)=62.484 E(VDW )=1791.431 E(ELEC)=-26539.229 | | E(HARM)=400.895 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=41.400 | | 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)=-20286.844 E(kin)=1742.610 temperature=101.109 | | Etotal =-22029.454 grad(E)=14.253 E(BOND)=1021.892 E(ANGL)=591.954 | | E(DIHE)=606.754 E(IMPR)=69.116 E(VDW )=1783.458 E(ELEC)=-26553.649 | | E(HARM)=405.966 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=39.269 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.447 E(kin)=72.504 temperature=4.207 | | Etotal =68.687 grad(E)=0.759 E(BOND)=66.727 E(ANGL)=24.773 | | E(DIHE)=4.178 E(IMPR)=2.442 E(VDW )=7.090 E(ELEC)=40.944 | | E(HARM)=10.139 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20399.339 E(kin)=1655.620 temperature=96.062 | | Etotal =-22054.959 grad(E)=13.990 E(BOND)=1024.031 E(ANGL)=581.913 | | E(DIHE)=604.587 E(IMPR)=66.645 E(VDW )=1784.545 E(ELEC)=-26558.057 | | E(HARM)=396.825 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=39.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=448.115 E(kin)=204.056 temperature=11.840 | | Etotal =344.368 grad(E)=1.853 E(BOND)=94.886 E(ANGL)=76.304 | | E(DIHE)=11.302 E(IMPR)=6.678 E(VDW )=30.211 E(ELEC)=171.303 | | E(HARM)=79.406 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76969 8.70741 19.65655 velocity [A/ps] : -0.02379 -0.01863 -0.02381 ang. mom. [amu A/ps] : -31027.30026 -60149.89625 542.28859 kin. ener. [Kcal/mol] : 0.51134 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76969 8.70741 19.65655 velocity [A/ps] : -0.02549 -0.02605 -0.02330 ang. mom. [amu A/ps] : 80771.23714 111327.93804 163428.27662 kin. ener. [Kcal/mol] : 0.64643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76969 8.70741 19.65655 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18993.724 E(kin)=3473.812 temperature=201.557 | | Etotal =-22467.537 grad(E)=13.450 E(BOND)=988.492 E(ANGL)=580.773 | | E(DIHE)=601.220 E(IMPR)=62.484 E(VDW )=1791.431 E(ELEC)=-26539.229 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=41.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16492.158 E(kin)=3215.977 temperature=186.597 | | Etotal =-19708.135 grad(E)=22.755 E(BOND)=1779.841 E(ANGL)=1049.620 | | E(DIHE)=615.466 E(IMPR)=80.209 E(VDW )=1733.555 E(ELEC)=-25827.159 | | E(HARM)=807.618 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=40.691 | | 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)=-17495.429 E(kin)=3035.519 temperature=176.126 | | Etotal =-20530.948 grad(E)=20.186 E(BOND)=1477.758 E(ANGL)=921.342 | | E(DIHE)=608.549 E(IMPR)=71.634 E(VDW )=1806.958 E(ELEC)=-26149.957 | | E(HARM)=680.679 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=43.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=817.778 E(kin)=221.514 temperature=12.853 | | Etotal =690.600 grad(E)=1.777 E(BOND)=128.435 E(ANGL)=108.414 | | E(DIHE)=4.050 E(IMPR)=5.800 E(VDW )=61.558 E(ELEC)=304.488 | | E(HARM)=269.431 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=1.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16744.323 E(kin)=3517.016 temperature=204.064 | | Etotal =-20261.339 grad(E)=21.850 E(BOND)=1585.982 E(ANGL)=1040.339 | | E(DIHE)=618.622 E(IMPR)=79.870 E(VDW )=1910.130 E(ELEC)=-26286.118 | | E(HARM)=735.057 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=49.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16547.498 E(kin)=3497.435 temperature=202.927 | | Etotal =-20044.933 grad(E)=21.719 E(BOND)=1606.882 E(ANGL)=1013.557 | | E(DIHE)=619.766 E(IMPR)=80.271 E(VDW )=1823.290 E(ELEC)=-25998.003 | | E(HARM)=759.612 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=41.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.266 E(kin)=117.744 temperature=6.832 | | Etotal =171.080 grad(E)=1.000 E(BOND)=102.331 E(ANGL)=62.684 | | E(DIHE)=1.667 E(IMPR)=0.871 E(VDW )=57.160 E(ELEC)=167.118 | | E(HARM)=16.770 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17021.464 E(kin)=3266.477 temperature=189.527 | | Etotal =-20287.941 grad(E)=20.952 E(BOND)=1542.320 E(ANGL)=967.449 | | E(DIHE)=614.158 E(IMPR)=75.952 E(VDW )=1815.124 E(ELEC)=-26073.980 | | E(HARM)=720.146 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=42.708 | | 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 100 steps ----------------------- | E(kin)+E(total)=751.375 E(kin)=291.218 temperature=16.897 | | Etotal =558.705 grad(E)=1.633 E(BOND)=132.861 E(ANGL)=99.837 | | E(DIHE)=6.407 E(IMPR)=5.988 E(VDW )=59.958 E(ELEC)=257.086 | | E(HARM)=194.923 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16590.469 E(kin)=3378.913 temperature=196.051 | | Etotal =-19969.381 grad(E)=21.802 E(BOND)=1639.491 E(ANGL)=1003.815 | | E(DIHE)=614.923 E(IMPR)=77.453 E(VDW )=1821.865 E(ELEC)=-25959.879 | | E(HARM)=785.935 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=39.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16701.294 E(kin)=3417.009 temperature=198.261 | | Etotal =-20118.303 grad(E)=21.472 E(BOND)=1590.594 E(ANGL)=995.569 | | E(DIHE)=617.396 E(IMPR)=78.678 E(VDW )=1856.185 E(ELEC)=-26075.528 | | E(HARM)=764.019 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=45.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.207 E(kin)=92.217 temperature=5.351 | | Etotal =112.168 grad(E)=0.867 E(BOND)=94.179 E(ANGL)=46.228 | | E(DIHE)=2.020 E(IMPR)=1.511 E(VDW )=23.012 E(ELEC)=75.929 | | E(HARM)=18.964 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=4.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16914.740 E(kin)=3316.654 temperature=192.438 | | Etotal =-20231.395 grad(E)=21.126 E(BOND)=1558.411 E(ANGL)=976.823 | | E(DIHE)=615.237 E(IMPR)=76.861 E(VDW )=1828.811 E(ELEC)=-26074.496 | | E(HARM)=734.770 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=43.800 | | 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)=632.562 E(kin)=253.789 temperature=14.725 | | Etotal =467.642 grad(E)=1.445 E(BOND)=123.460 E(ANGL)=86.793 | | E(DIHE)=5.573 E(IMPR)=5.129 E(VDW )=54.294 E(ELEC)=214.440 | | E(HARM)=160.865 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16806.721 E(kin)=3649.354 temperature=211.742 | | Etotal =-20456.075 grad(E)=20.308 E(BOND)=1453.973 E(ANGL)=906.545 | | E(DIHE)=603.160 E(IMPR)=73.648 E(VDW )=1839.680 E(ELEC)=-26107.419 | | E(HARM)=719.442 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=43.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16661.434 E(kin)=3490.269 temperature=202.512 | | Etotal =-20151.703 grad(E)=21.515 E(BOND)=1579.563 E(ANGL)=989.853 | | E(DIHE)=609.254 E(IMPR)=77.103 E(VDW )=1814.893 E(ELEC)=-26037.980 | | E(HARM)=761.369 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=44.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.003 E(kin)=72.894 temperature=4.229 | | Etotal =107.539 grad(E)=0.605 E(BOND)=94.909 E(ANGL)=36.887 | | E(DIHE)=3.934 E(IMPR)=2.474 E(VDW )=17.819 E(ELEC)=94.954 | | E(HARM)=14.629 E(CDIH)=2.276 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 200 steps ----------------------------- | E(kin)+E(total)=-16851.414 E(kin)=3360.058 temperature=194.957 | | Etotal =-20211.472 grad(E)=21.223 E(BOND)=1563.699 E(ANGL)=980.080 | | E(DIHE)=613.741 E(IMPR)=76.921 E(VDW )=1825.332 E(ELEC)=-26065.367 | | E(HARM)=741.420 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=43.942 | | 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 200 steps ----------------------- | E(kin)+E(total)=559.493 E(kin)=235.131 temperature=13.643 | | Etotal =409.999 grad(E)=1.299 E(BOND)=117.335 E(ANGL)=77.600 | | E(DIHE)=5.820 E(IMPR)=4.613 E(VDW )=48.235 E(ELEC)=192.334 | | E(HARM)=139.980 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76788 8.70920 19.65616 velocity [A/ps] : -0.01740 0.01311 0.00078 ang. mom. [amu A/ps] : -33305.15989 -5441.85176 11390.57452 kin. ener. [Kcal/mol] : 0.16414 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76788 8.70920 19.65616 velocity [A/ps] : -0.03152 0.03937 -0.03596 ang. mom. [amu A/ps] : -71310.75694 139476.17886-129399.56342 kin. ener. [Kcal/mol] : 1.32524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76788 8.70920 19.65616 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15950.221 E(kin)=5225.296 temperature=303.181 | | Etotal =-21175.517 grad(E)=19.807 E(BOND)=1453.973 E(ANGL)=906.545 | | E(DIHE)=603.160 E(IMPR)=73.648 E(VDW )=1839.680 E(ELEC)=-26107.419 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=43.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12789.044 E(kin)=4900.376 temperature=284.329 | | Etotal =-17689.421 grad(E)=27.745 E(BOND)=2349.246 E(ANGL)=1461.073 | | E(DIHE)=625.734 E(IMPR)=107.098 E(VDW )=1735.392 E(ELEC)=-25251.170 | | E(HARM)=1224.211 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=51.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14130.899 E(kin)=4647.699 temperature=269.668 | | Etotal =-18778.598 grad(E)=25.389 E(BOND)=1968.805 E(ANGL)=1281.031 | | E(DIHE)=614.332 E(IMPR)=89.492 E(VDW )=1818.550 E(ELEC)=-25623.150 | | E(HARM)=1010.113 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=49.269 | | 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 50 steps ----------------------- | E(kin)+E(total)=1046.024 E(kin)=254.609 temperature=14.773 | | Etotal =922.714 grad(E)=1.761 E(BOND)=165.976 E(ANGL)=137.936 | | E(DIHE)=6.643 E(IMPR)=8.383 E(VDW )=96.531 E(ELEC)=377.603 | | E(HARM)=404.237 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=3.570 | | 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 767763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13069.605 E(kin)=5226.603 temperature=303.257 | | Etotal =-18296.208 grad(E)=27.559 E(BOND)=2178.093 E(ANGL)=1481.919 | | E(DIHE)=631.230 E(IMPR)=93.113 E(VDW )=1933.595 E(ELEC)=-25732.393 | | E(HARM)=1071.975 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=41.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12795.815 E(kin)=5227.632 temperature=303.316 | | Etotal =-18023.447 grad(E)=27.233 E(BOND)=2166.903 E(ANGL)=1419.443 | | E(DIHE)=629.830 E(IMPR)=100.954 E(VDW )=1822.184 E(ELEC)=-25357.646 | | E(HARM)=1131.077 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=51.540 | | 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)=141.634 E(kin)=138.585 temperature=8.041 | | Etotal =224.070 grad(E)=0.952 E(BOND)=125.360 E(ANGL)=70.010 | | E(DIHE)=1.823 E(IMPR)=5.677 E(VDW )=53.762 E(ELEC)=196.169 | | E(HARM)=38.729 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=7.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13463.357 E(kin)=4937.665 temperature=286.492 | | Etotal =-18401.023 grad(E)=26.311 E(BOND)=2067.854 E(ANGL)=1350.237 | | E(DIHE)=622.081 E(IMPR)=95.223 E(VDW )=1820.367 E(ELEC)=-25490.398 | | E(HARM)=1070.595 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=50.404 | | 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 100 steps ----------------------- | E(kin)+E(total)=1001.362 E(kin)=355.100 temperature=20.604 | | Etotal =770.303 grad(E)=1.689 E(BOND)=177.319 E(ANGL)=129.435 | | E(DIHE)=9.153 E(IMPR)=9.170 E(VDW )=78.151 E(ELEC)=328.871 | | E(HARM)=293.448 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12939.028 E(kin)=5067.316 temperature=294.015 | | Etotal =-18006.344 grad(E)=27.614 E(BOND)=2160.212 E(ANGL)=1464.115 | | E(DIHE)=641.230 E(IMPR)=94.284 E(VDW )=1847.170 E(ELEC)=-25385.905 | | E(HARM)=1116.606 E(CDIH)=9.266 E(NCS )=0.000 E(NOE )=46.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13052.605 E(kin)=5143.113 temperature=298.413 | | Etotal =-18195.718 grad(E)=26.946 E(BOND)=2136.539 E(ANGL)=1392.538 | | E(DIHE)=635.712 E(IMPR)=88.409 E(VDW )=1886.045 E(ELEC)=-25508.075 | | E(HARM)=1113.929 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=48.459 | | 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)=62.734 E(kin)=98.771 temperature=5.731 | | Etotal =124.356 grad(E)=0.788 E(BOND)=105.794 E(ANGL)=60.217 | | E(DIHE)=3.064 E(IMPR)=2.884 E(VDW )=23.201 E(ELEC)=85.999 | | E(HARM)=28.936 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.200 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13326.440 E(kin)=5006.148 temperature=290.466 | | Etotal =-18332.588 grad(E)=26.522 E(BOND)=2090.749 E(ANGL)=1364.337 | | E(DIHE)=626.625 E(IMPR)=92.952 E(VDW )=1842.259 E(ELEC)=-25496.290 | | E(HARM)=1085.040 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=49.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=841.004 E(kin)=310.959 temperature=18.042 | | Etotal =640.390 grad(E)=1.483 E(BOND)=160.439 E(ANGL)=113.027 | | E(DIHE)=10.013 E(IMPR)=8.316 E(VDW )=72.179 E(ELEC)=273.201 | | E(HARM)=241.048 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=5.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13130.012 E(kin)=5493.308 temperature=318.732 | | Etotal =-18623.320 grad(E)=25.292 E(BOND)=1911.003 E(ANGL)=1264.231 | | E(DIHE)=621.679 E(IMPR)=84.959 E(VDW )=1837.668 E(ELEC)=-25485.268 | | E(HARM)=1064.318 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=59.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12996.212 E(kin)=5211.600 temperature=302.386 | | Etotal =-18207.813 grad(E)=26.976 E(BOND)=2128.726 E(ANGL)=1396.133 | | E(DIHE)=631.464 E(IMPR)=93.459 E(VDW )=1849.258 E(ELEC)=-25487.158 | | E(HARM)=1118.921 E(CDIH)=11.765 E(NCS )=0.000 E(NOE )=49.620 | | 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)=63.446 E(kin)=95.089 temperature=5.517 | | Etotal =126.131 grad(E)=0.736 E(BOND)=126.847 E(ANGL)=55.837 | | E(DIHE)=6.433 E(IMPR)=5.273 E(VDW )=25.529 E(ELEC)=92.397 | | E(HARM)=18.361 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=5.551 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13243.883 E(kin)=5057.511 temperature=293.446 | | Etotal =-18301.394 grad(E)=26.636 E(BOND)=2100.243 E(ANGL)=1372.286 | | E(DIHE)=627.835 E(IMPR)=93.079 E(VDW )=1844.009 E(ELEC)=-25494.007 | | E(HARM)=1093.510 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=49.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=742.913 E(kin)=287.570 temperature=16.685 | | Etotal =560.777 grad(E)=1.350 E(BOND)=153.618 E(ANGL)=102.715 | | E(DIHE)=9.483 E(IMPR)=7.672 E(VDW )=63.871 E(ELEC)=241.100 | | E(HARM)=209.470 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=5.652 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.76877 8.70873 19.65752 velocity [A/ps] : 0.00099 0.01270 0.00767 ang. mom. [amu A/ps] : 69039.38969 93637.46159 88516.70006 kin. ener. [Kcal/mol] : 0.07642 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.76877 8.70873 19.65752 velocity [A/ps] : 0.03819 -0.01195 -0.00345 ang. mom. [amu A/ps] : 25594.75461 406204.69819-138422.60762 kin. ener. [Kcal/mol] : 0.55739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.76877 8.70873 19.65752 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12824.270 E(kin)=6863.368 temperature=398.225 | | Etotal =-19687.638 grad(E)=24.783 E(BOND)=1911.003 E(ANGL)=1264.231 | | E(DIHE)=621.679 E(IMPR)=84.959 E(VDW )=1837.668 E(ELEC)=-25485.268 | | E(HARM)=0.000 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=59.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9047.154 E(kin)=6702.451 temperature=388.888 | | Etotal =-15749.604 grad(E)=31.740 E(BOND)=2745.135 E(ANGL)=1842.850 | | E(DIHE)=639.055 E(IMPR)=110.482 E(VDW )=1660.042 E(ELEC)=-24413.652 | | E(HARM)=1598.671 E(CDIH)=16.913 E(NCS )=0.000 E(NOE )=50.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10648.548 E(kin)=6272.377 temperature=363.934 | | Etotal =-16920.924 grad(E)=29.602 E(BOND)=2454.006 E(ANGL)=1698.822 | | E(DIHE)=629.741 E(IMPR)=96.901 E(VDW )=1797.614 E(ELEC)=-24962.544 | | E(HARM)=1298.761 E(CDIH)=13.389 E(NCS )=0.000 E(NOE )=52.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1257.888 E(kin)=303.663 temperature=17.619 | | Etotal =1106.898 grad(E)=1.636 E(BOND)=192.414 E(ANGL)=152.784 | | E(DIHE)=4.885 E(IMPR)=7.743 E(VDW )=103.621 E(ELEC)=397.682 | | E(HARM)=531.445 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9329.226 E(kin)=6942.682 temperature=402.827 | | Etotal =-16271.909 grad(E)=31.782 E(BOND)=2723.470 E(ANGL)=1836.643 | | E(DIHE)=648.631 E(IMPR)=110.271 E(VDW )=1868.755 E(ELEC)=-24970.235 | | E(HARM)=1445.188 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=55.828 | | 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)=-9042.253 E(kin)=6947.890 temperature=403.129 | | Etotal =-15990.143 grad(E)=31.457 E(BOND)=2679.454 E(ANGL)=1845.988 | | E(DIHE)=647.763 E(IMPR)=110.882 E(VDW )=1768.353 E(ELEC)=-24597.709 | | E(HARM)=1483.471 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=57.066 | | 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)=139.225 E(kin)=132.285 temperature=7.675 | | Etotal =220.696 grad(E)=0.666 E(BOND)=116.375 E(ANGL)=63.428 | | E(DIHE)=2.229 E(IMPR)=3.025 E(VDW )=51.385 E(ELEC)=177.496 | | E(HARM)=69.090 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=6.654 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9845.401 E(kin)=6610.133 temperature=383.532 | | Etotal =-16455.534 grad(E)=30.530 E(BOND)=2566.730 E(ANGL)=1772.405 | | E(DIHE)=638.752 E(IMPR)=103.892 E(VDW )=1782.983 E(ELEC)=-24780.126 | | E(HARM)=1391.116 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=54.725 | | 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 100 steps ----------------------- | E(kin)+E(total)=1202.447 E(kin)=411.017 temperature=23.848 | | Etotal =923.879 grad(E)=1.556 E(BOND)=194.910 E(ANGL)=138.193 | | E(DIHE)=9.778 E(IMPR)=9.133 E(VDW )=83.084 E(ELEC)=357.916 | | E(HARM)=390.042 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9259.669 E(kin)=6785.247 temperature=393.692 | | Etotal =-16044.915 grad(E)=31.423 E(BOND)=2674.305 E(ANGL)=1867.317 | | E(DIHE)=648.752 E(IMPR)=98.971 E(VDW )=1892.228 E(ELEC)=-24768.909 | | E(HARM)=1460.752 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=71.375 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9345.715 E(kin)=6876.990 temperature=399.015 | | Etotal =-16222.705 grad(E)=31.102 E(BOND)=2644.617 E(ANGL)=1818.324 | | E(DIHE)=649.473 E(IMPR)=100.929 E(VDW )=1864.716 E(ELEC)=-24828.517 | | E(HARM)=1457.688 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=58.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.940 E(kin)=109.445 temperature=6.350 | | Etotal =122.592 grad(E)=0.722 E(BOND)=128.059 E(ANGL)=57.931 | | E(DIHE)=1.898 E(IMPR)=3.722 E(VDW )=16.935 E(ELEC)=95.993 | | E(HARM)=18.577 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9678.839 E(kin)=6699.086 temperature=388.693 | | Etotal =-16377.924 grad(E)=30.720 E(BOND)=2592.692 E(ANGL)=1787.711 | | E(DIHE)=642.326 E(IMPR)=102.904 E(VDW )=1810.227 E(ELEC)=-24796.257 | | E(HARM)=1413.307 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=55.833 | | 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 150 steps ----------------------- | E(kin)+E(total)=1010.004 E(kin)=363.924 temperature=21.116 | | Etotal =765.566 grad(E)=1.364 E(BOND)=179.279 E(ANGL)=119.662 | | E(DIHE)=9.512 E(IMPR)=7.885 E(VDW )=78.626 E(ELEC)=298.319 | | E(HARM)=320.190 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=5.927 | | 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 767122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9406.205 E(kin)=7224.024 temperature=419.151 | | Etotal =-16630.228 grad(E)=29.605 E(BOND)=2376.436 E(ANGL)=1734.333 | | E(DIHE)=638.123 E(IMPR)=111.995 E(VDW )=1843.235 E(ELEC)=-24807.676 | | E(HARM)=1391.913 E(CDIH)=23.313 E(NCS )=0.000 E(NOE )=58.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9290.726 E(kin)=6928.616 temperature=402.011 | | Etotal =-16219.341 grad(E)=31.101 E(BOND)=2637.500 E(ANGL)=1829.389 | | E(DIHE)=646.804 E(IMPR)=104.614 E(VDW )=1824.224 E(ELEC)=-24805.836 | | E(HARM)=1473.809 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=56.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.956 E(kin)=98.648 temperature=5.724 | | Etotal =121.744 grad(E)=0.697 E(BOND)=114.635 E(ANGL)=57.418 | | E(DIHE)=5.022 E(IMPR)=5.116 E(VDW )=50.786 E(ELEC)=94.987 | | E(HARM)=31.227 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=7.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9581.811 E(kin)=6756.468 temperature=392.022 | | Etotal =-16338.279 grad(E)=30.815 E(BOND)=2603.894 E(ANGL)=1798.130 | | E(DIHE)=643.445 E(IMPR)=103.332 E(VDW )=1813.726 E(ELEC)=-24798.652 | | E(HARM)=1428.432 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=55.885 | | 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 200 steps ----------------------- | E(kin)+E(total)=891.038 E(kin)=334.128 temperature=19.387 | | Etotal =669.320 grad(E)=1.242 E(BOND)=166.636 E(ANGL)=109.037 | | E(DIHE)=8.827 E(IMPR)=7.330 E(VDW )=72.925 E(ELEC)=262.714 | | E(HARM)=278.965 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=6.291 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77343 8.70811 19.65635 velocity [A/ps] : 0.02362 0.03309 -0.01343 ang. mom. [amu A/ps] : 96352.33005 140009.40321 29949.53357 kin. ener. [Kcal/mol] : 0.63339 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2253 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77343 8.70811 19.65635 velocity [A/ps] : -0.00881 -0.02833 0.04421 ang. mom. [amu A/ps] : 25748.76637 -96287.39679 235714.32515 kin. ener. [Kcal/mol] : 0.97957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77343 8.70811 19.65635 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9397.336 E(kin)=8624.805 temperature=500.427 | | Etotal =-18022.141 grad(E)=29.044 E(BOND)=2376.436 E(ANGL)=1734.333 | | E(DIHE)=638.123 E(IMPR)=111.995 E(VDW )=1843.235 E(ELEC)=-24807.676 | | E(HARM)=0.000 E(CDIH)=23.313 E(NCS )=0.000 E(NOE )=58.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5239.080 E(kin)=8322.292 temperature=482.874 | | Etotal =-13561.372 grad(E)=36.087 E(BOND)=3390.738 E(ANGL)=2330.221 | | E(DIHE)=666.248 E(IMPR)=136.061 E(VDW )=1686.247 E(ELEC)=-23889.573 | | E(HARM)=2036.689 E(CDIH)=17.976 E(NCS )=0.000 E(NOE )=64.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7078.086 E(kin)=7930.479 temperature=460.140 | | Etotal =-15008.565 grad(E)=33.642 E(BOND)=2993.135 E(ANGL)=2112.357 | | E(DIHE)=652.841 E(IMPR)=118.584 E(VDW )=1811.120 E(ELEC)=-24388.410 | | E(HARM)=1616.430 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=59.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1390.115 E(kin)=303.836 temperature=17.629 | | Etotal =1261.851 grad(E)=1.620 E(BOND)=217.424 E(ANGL)=166.515 | | E(DIHE)=9.146 E(IMPR)=12.632 E(VDW )=128.084 E(ELEC)=407.015 | | E(HARM)=688.763 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=7.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5554.560 E(kin)=8627.669 temperature=500.593 | | Etotal =-14182.229 grad(E)=35.490 E(BOND)=3275.511 E(ANGL)=2308.136 | | E(DIHE)=660.688 E(IMPR)=120.287 E(VDW )=1818.551 E(ELEC)=-24268.594 | | E(HARM)=1832.105 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=60.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5298.993 E(kin)=8677.475 temperature=503.483 | | Etotal =-13976.469 grad(E)=35.496 E(BOND)=3248.261 E(ANGL)=2291.403 | | E(DIHE)=665.894 E(IMPR)=126.220 E(VDW )=1690.716 E(ELEC)=-23910.036 | | E(HARM)=1833.662 E(CDIH)=16.111 E(NCS )=0.000 E(NOE )=61.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.936 E(kin)=137.083 temperature=7.954 | | Etotal =226.700 grad(E)=0.667 E(BOND)=148.705 E(ANGL)=81.437 | | E(DIHE)=4.270 E(IMPR)=5.545 E(VDW )=57.539 E(ELEC)=167.987 | | E(HARM)=70.530 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6188.540 E(kin)=8303.977 temperature=481.812 | | Etotal =-14492.517 grad(E)=34.569 E(BOND)=3120.698 E(ANGL)=2201.880 | | E(DIHE)=659.368 E(IMPR)=122.402 E(VDW )=1750.918 E(ELEC)=-24149.223 | | E(HARM)=1725.046 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=60.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1330.644 E(kin)=441.650 temperature=25.625 | | Etotal =1043.138 grad(E)=1.547 E(BOND)=225.755 E(ANGL)=158.726 | | E(DIHE)=9.672 E(IMPR)=10.476 E(VDW )=116.114 E(ELEC)=392.620 | | E(HARM)=501.479 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=6.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5562.756 E(kin)=8559.043 temperature=496.611 | | Etotal =-14121.799 grad(E)=35.273 E(BOND)=3184.885 E(ANGL)=2261.474 | | E(DIHE)=655.484 E(IMPR)=111.947 E(VDW )=1869.605 E(ELEC)=-24127.712 | | E(HARM)=1849.627 E(CDIH)=19.388 E(NCS )=0.000 E(NOE )=53.503 | | 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)=-5559.806 E(kin)=8616.072 temperature=499.920 | | Etotal =-14175.878 grad(E)=35.217 E(BOND)=3210.151 E(ANGL)=2223.269 | | E(DIHE)=657.072 E(IMPR)=116.719 E(VDW )=1861.678 E(ELEC)=-24137.184 | | E(HARM)=1816.287 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=60.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.190 E(kin)=87.976 temperature=5.105 | | Etotal =84.769 grad(E)=0.428 E(BOND)=130.434 E(ANGL)=59.934 | | E(DIHE)=3.702 E(IMPR)=2.549 E(VDW )=25.722 E(ELEC)=102.653 | | E(HARM)=24.947 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=4.822 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5978.962 E(kin)=8408.009 temperature=487.848 | | Etotal =-14386.971 grad(E)=34.785 E(BOND)=3150.516 E(ANGL)=2209.010 | | E(DIHE)=658.603 E(IMPR)=120.508 E(VDW )=1787.838 E(ELEC)=-24145.210 | | E(HARM)=1755.460 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=60.483 | | 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 150 steps ----------------------- | E(kin)+E(total)=1126.198 E(kin)=392.762 temperature=22.789 | | Etotal =866.083 grad(E)=1.323 E(BOND)=203.534 E(ANGL)=134.517 | | E(DIHE)=8.252 E(IMPR)=9.083 E(VDW )=109.248 E(ELEC)=326.055 | | E(HARM)=411.961 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5665.969 E(kin)=8880.407 temperature=515.257 | | Etotal =-14546.376 grad(E)=33.966 E(BOND)=2945.329 E(ANGL)=2228.839 | | E(DIHE)=656.897 E(IMPR)=113.610 E(VDW )=1787.738 E(ELEC)=-24073.577 | | E(HARM)=1690.407 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=83.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5554.814 E(kin)=8641.729 temperature=501.409 | | Etotal =-14196.544 grad(E)=35.135 E(BOND)=3185.554 E(ANGL)=2267.818 | | E(DIHE)=656.770 E(IMPR)=117.357 E(VDW )=1798.264 E(ELEC)=-24100.180 | | E(HARM)=1800.444 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=60.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.007 E(kin)=90.362 temperature=5.243 | | Etotal =107.701 grad(E)=0.474 E(BOND)=145.100 E(ANGL)=48.301 | | E(DIHE)=2.689 E(IMPR)=4.392 E(VDW )=33.421 E(ELEC)=116.937 | | E(HARM)=45.073 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5872.925 E(kin)=8466.439 temperature=491.238 | | Etotal =-14339.364 grad(E)=34.872 E(BOND)=3159.276 E(ANGL)=2223.712 | | E(DIHE)=658.145 E(IMPR)=119.720 E(VDW )=1790.444 E(ELEC)=-24133.952 | | E(HARM)=1766.706 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=60.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=992.604 E(kin)=357.743 temperature=20.757 | | Etotal =756.488 grad(E)=1.180 E(BOND)=191.215 E(ANGL)=121.667 | | E(DIHE)=7.315 E(IMPR)=8.280 E(VDW )=96.182 E(ELEC)=289.020 | | E(HARM)=358.010 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=6.755 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.00093 0.02082 -0.00001 ang. mom. [amu A/ps] :-192076.94132 -86565.51044 -72983.12354 kin. ener. [Kcal/mol] : 0.15009 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: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.01026 -0.01345 -0.00990 ang. mom. [amu A/ps] : -35608.82193-178156.71346 2098.89687 kin. ener. [Kcal/mol] : 0.13274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 766249 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)=-6319.877 E(kin)=8603.113 temperature=499.168 | | Etotal =-14922.990 grad(E)=33.519 E(BOND)=2945.329 E(ANGL)=2228.839 | | E(DIHE)=1970.690 E(IMPR)=113.610 E(VDW )=1787.738 E(ELEC)=-24073.577 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=83.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5159.939 E(kin)=8340.705 temperature=483.943 | | Etotal =-13500.643 grad(E)=35.132 E(BOND)=3126.632 E(ANGL)=2588.260 | | E(DIHE)=1827.968 E(IMPR)=145.143 E(VDW )=1446.297 E(ELEC)=-22730.060 | | E(HARM)=0.000 E(CDIH)=21.866 E(NCS )=0.000 E(NOE )=73.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5705.457 E(kin)=8467.748 temperature=491.314 | | Etotal =-14173.205 grad(E)=34.279 E(BOND)=3128.626 E(ANGL)=2331.910 | | E(DIHE)=1869.605 E(IMPR)=132.920 E(VDW )=1809.954 E(ELEC)=-23532.674 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=67.247 | | 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 50 steps ----------------------- | E(kin)+E(total)=392.401 E(kin)=123.577 temperature=7.170 | | Etotal =398.113 grad(E)=0.471 E(BOND)=104.248 E(ANGL)=91.380 | | E(DIHE)=36.833 E(IMPR)=8.733 E(VDW )=168.896 E(ELEC)=443.610 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=7.190 | | 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 763175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4292.614 E(kin)=8500.441 temperature=493.211 | | Etotal =-12793.056 grad(E)=36.321 E(BOND)=3181.219 E(ANGL)=2677.124 | | E(DIHE)=1828.074 E(IMPR)=176.720 E(VDW )=690.237 E(ELEC)=-21447.442 | | E(HARM)=0.000 E(CDIH)=21.862 E(NCS )=0.000 E(NOE )=79.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4689.158 E(kin)=8519.471 temperature=494.315 | | Etotal =-13208.630 grad(E)=35.211 E(BOND)=3203.440 E(ANGL)=2485.233 | | E(DIHE)=1823.136 E(IMPR)=162.071 E(VDW )=947.521 E(ELEC)=-21920.481 | | E(HARM)=0.000 E(CDIH)=18.283 E(NCS )=0.000 E(NOE )=72.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=243.126 E(kin)=83.401 temperature=4.839 | | Etotal =249.955 grad(E)=0.534 E(BOND)=100.397 E(ANGL)=71.488 | | E(DIHE)=10.997 E(IMPR)=17.912 E(VDW )=199.664 E(ELEC)=365.597 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5197.308 E(kin)=8493.610 temperature=492.814 | | Etotal =-13690.917 grad(E)=34.745 E(BOND)=3166.033 E(ANGL)=2408.571 | | E(DIHE)=1846.371 E(IMPR)=147.495 E(VDW )=1378.737 E(ELEC)=-22726.578 | | E(HARM)=0.000 E(CDIH)=18.745 E(NCS )=0.000 E(NOE )=69.708 | | 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 100 steps ----------------------- | E(kin)+E(total)=603.954 E(kin)=108.546 temperature=6.298 | | Etotal =585.736 grad(E)=0.686 E(BOND)=108.963 E(ANGL)=112.283 | | E(DIHE)=35.758 E(IMPR)=20.273 E(VDW )=469.195 E(ELEC)=902.783 | | E(HARM)=0.000 E(CDIH)=4.439 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 | ------------------------------------------------------------------------------- NBONDS: found 756438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3954.653 E(kin)=8649.887 temperature=501.882 | | Etotal =-12604.540 grad(E)=36.578 E(BOND)=3160.240 E(ANGL)=2692.506 | | E(DIHE)=1839.770 E(IMPR)=172.293 E(VDW )=515.035 E(ELEC)=-21071.565 | | E(HARM)=0.000 E(CDIH)=23.076 E(NCS )=0.000 E(NOE )=64.106 | | 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)=-4111.374 E(kin)=8581.104 temperature=497.891 | | Etotal =-12692.478 grad(E)=35.771 E(BOND)=3269.364 E(ANGL)=2595.479 | | E(DIHE)=1854.589 E(IMPR)=178.482 E(VDW )=608.235 E(ELEC)=-21290.805 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=71.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.451 E(kin)=93.677 temperature=5.435 | | Etotal =128.781 grad(E)=0.578 E(BOND)=101.237 E(ANGL)=90.478 | | E(DIHE)=14.267 E(IMPR)=8.352 E(VDW )=58.568 E(ELEC)=130.583 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=10.413 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4835.330 E(kin)=8522.774 temperature=494.507 | | Etotal =-13358.104 grad(E)=35.087 E(BOND)=3200.477 E(ANGL)=2470.874 | | E(DIHE)=1849.110 E(IMPR)=157.824 E(VDW )=1121.903 E(ELEC)=-22247.987 | | E(HARM)=0.000 E(CDIH)=19.539 E(NCS )=0.000 E(NOE )=70.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=713.204 E(kin)=111.719 temperature=6.482 | | Etotal =675.116 grad(E)=0.812 E(BOND)=117.065 E(ANGL)=137.466 | | E(DIHE)=30.582 E(IMPR)=22.597 E(VDW )=528.993 E(ELEC)=1003.557 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=9.633 | | 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 747703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3838.304 E(kin)=8649.879 temperature=501.881 | | Etotal =-12488.183 grad(E)=35.950 E(BOND)=3216.051 E(ANGL)=2590.084 | | E(DIHE)=1864.626 E(IMPR)=180.063 E(VDW )=637.110 E(ELEC)=-21072.631 | | E(HARM)=0.000 E(CDIH)=27.858 E(NCS )=0.000 E(NOE )=68.656 | | 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)=-3908.349 E(kin)=8603.204 temperature=499.173 | | Etotal =-12511.553 grad(E)=35.919 E(BOND)=3275.500 E(ANGL)=2598.089 | | E(DIHE)=1865.147 E(IMPR)=180.077 E(VDW )=603.864 E(ELEC)=-21126.115 | | E(HARM)=0.000 E(CDIH)=22.287 E(NCS )=0.000 E(NOE )=69.599 | | 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)=64.763 E(kin)=107.787 temperature=6.254 | | Etotal =127.672 grad(E)=0.796 E(BOND)=93.492 E(ANGL)=86.842 | | E(DIHE)=8.433 E(IMPR)=6.687 E(VDW )=35.497 E(ELEC)=63.956 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4603.585 E(kin)=8542.882 temperature=495.673 | | Etotal =-13146.466 grad(E)=35.295 E(BOND)=3219.232 E(ANGL)=2502.678 | | E(DIHE)=1853.119 E(IMPR)=163.387 E(VDW )=992.393 E(ELEC)=-21967.519 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=70.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=737.334 E(kin)=116.096 temperature=6.736 | | Etotal =693.025 grad(E)=0.885 E(BOND)=116.270 E(ANGL)=138.176 | | E(DIHE)=27.703 E(IMPR)=22.068 E(VDW )=510.400 E(ELEC)=996.170 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3826.883 E(kin)=8775.296 temperature=509.158 | | Etotal =-12602.178 grad(E)=35.007 E(BOND)=3166.011 E(ANGL)=2551.604 | | E(DIHE)=1849.196 E(IMPR)=178.004 E(VDW )=517.322 E(ELEC)=-20943.791 | | E(HARM)=0.000 E(CDIH)=21.970 E(NCS )=0.000 E(NOE )=57.506 | | 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)=-3818.947 E(kin)=8616.468 temperature=499.943 | | Etotal =-12435.415 grad(E)=36.002 E(BOND)=3286.649 E(ANGL)=2601.389 | | E(DIHE)=1859.795 E(IMPR)=176.096 E(VDW )=641.019 E(ELEC)=-21092.649 | | E(HARM)=0.000 E(CDIH)=21.951 E(NCS )=0.000 E(NOE )=70.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.242 E(kin)=90.582 temperature=5.256 | | Etotal =98.750 grad(E)=0.672 E(BOND)=85.714 E(ANGL)=78.161 | | E(DIHE)=7.451 E(IMPR)=5.495 E(VDW )=38.407 E(ELEC)=80.482 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=11.232 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4446.657 E(kin)=8557.599 temperature=496.527 | | Etotal =-13004.256 grad(E)=35.436 E(BOND)=3232.716 E(ANGL)=2522.420 | | E(DIHE)=1854.455 E(IMPR)=165.929 E(VDW )=922.118 E(ELEC)=-21792.545 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=70.080 | | 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 250 steps ----------------------- | E(kin)+E(total)=730.517 E(kin)=115.283 temperature=6.689 | | Etotal =683.427 grad(E)=0.892 E(BOND)=114.068 E(ANGL)=134.368 | | E(DIHE)=25.144 E(IMPR)=20.530 E(VDW )=477.971 E(ELEC)=957.937 | | E(HARM)=0.000 E(CDIH)=5.102 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 732569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3668.206 E(kin)=8645.024 temperature=501.600 | | Etotal =-12313.229 grad(E)=35.198 E(BOND)=3309.232 E(ANGL)=2528.066 | | E(DIHE)=1853.483 E(IMPR)=188.907 E(VDW )=523.964 E(ELEC)=-20803.347 | | E(HARM)=0.000 E(CDIH)=16.404 E(NCS )=0.000 E(NOE )=70.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.516 E(kin)=8594.183 temperature=498.650 | | Etotal =-12307.698 grad(E)=36.087 E(BOND)=3294.933 E(ANGL)=2598.761 | | E(DIHE)=1860.308 E(IMPR)=184.773 E(VDW )=550.818 E(ELEC)=-20887.943 | | E(HARM)=0.000 E(CDIH)=22.134 E(NCS )=0.000 E(NOE )=68.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.770 E(kin)=82.985 temperature=4.815 | | Etotal =104.072 grad(E)=0.630 E(BOND)=79.035 E(ANGL)=77.486 | | E(DIHE)=14.592 E(IMPR)=5.006 E(VDW )=43.812 E(ELEC)=85.648 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=7.501 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4324.467 E(kin)=8563.696 temperature=496.881 | | Etotal =-12888.163 grad(E)=35.545 E(BOND)=3243.085 E(ANGL)=2535.143 | | E(DIHE)=1855.430 E(IMPR)=169.070 E(VDW )=860.235 E(ELEC)=-21641.778 | | E(HARM)=0.000 E(CDIH)=20.831 E(NCS )=0.000 E(NOE )=69.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=721.248 E(kin)=111.394 temperature=6.463 | | Etotal =677.067 grad(E)=0.888 E(BOND)=111.453 E(ANGL)=129.830 | | E(DIHE)=23.814 E(IMPR)=20.118 E(VDW )=458.091 E(ELEC)=937.858 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=8.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3638.466 E(kin)=8571.593 temperature=497.339 | | Etotal =-12210.059 grad(E)=35.626 E(BOND)=3361.648 E(ANGL)=2655.900 | | E(DIHE)=1822.806 E(IMPR)=188.186 E(VDW )=542.557 E(ELEC)=-20880.149 | | E(HARM)=0.000 E(CDIH)=29.520 E(NCS )=0.000 E(NOE )=69.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.060 E(kin)=8613.373 temperature=499.763 | | Etotal =-12254.433 grad(E)=36.148 E(BOND)=3288.192 E(ANGL)=2603.683 | | E(DIHE)=1835.865 E(IMPR)=184.565 E(VDW )=530.839 E(ELEC)=-20790.251 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=71.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.676 E(kin)=80.440 temperature=4.667 | | Etotal =90.915 grad(E)=0.642 E(BOND)=74.677 E(ANGL)=76.339 | | E(DIHE)=13.734 E(IMPR)=6.125 E(VDW )=24.472 E(ELEC)=65.437 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=8.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4226.837 E(kin)=8570.793 temperature=497.293 | | Etotal =-12797.630 grad(E)=35.631 E(BOND)=3249.529 E(ANGL)=2544.935 | | E(DIHE)=1852.635 E(IMPR)=171.283 E(VDW )=813.179 E(ELEC)=-21520.131 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=70.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=709.372 E(kin)=108.915 temperature=6.319 | | Etotal =665.800 grad(E)=0.883 E(BOND)=108.134 E(ANGL)=125.919 | | E(DIHE)=23.662 E(IMPR)=19.536 E(VDW )=439.592 E(ELEC)=918.326 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3515.198 E(kin)=8607.730 temperature=499.436 | | Etotal =-12122.928 grad(E)=36.337 E(BOND)=3392.268 E(ANGL)=2709.435 | | E(DIHE)=1843.998 E(IMPR)=184.039 E(VDW )=560.571 E(ELEC)=-20898.915 | | E(HARM)=0.000 E(CDIH)=17.647 E(NCS )=0.000 E(NOE )=68.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3569.680 E(kin)=8605.982 temperature=499.334 | | Etotal =-12175.662 grad(E)=36.253 E(BOND)=3315.975 E(ANGL)=2617.188 | | E(DIHE)=1850.042 E(IMPR)=185.096 E(VDW )=583.516 E(ELEC)=-20826.565 | | E(HARM)=0.000 E(CDIH)=22.244 E(NCS )=0.000 E(NOE )=76.841 | | 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)=27.971 E(kin)=70.828 temperature=4.110 | | Etotal =81.750 grad(E)=0.572 E(BOND)=80.744 E(ANGL)=82.112 | | E(DIHE)=13.622 E(IMPR)=6.901 E(VDW )=26.262 E(ELEC)=68.714 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4144.693 E(kin)=8575.192 temperature=497.548 | | Etotal =-12719.884 grad(E)=35.709 E(BOND)=3257.835 E(ANGL)=2553.966 | | E(DIHE)=1852.311 E(IMPR)=173.010 E(VDW )=784.471 E(ELEC)=-21433.435 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=70.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=698.312 E(kin)=105.557 temperature=6.125 | | Etotal =656.524 grad(E)=0.875 E(BOND)=107.374 E(ANGL)=123.642 | | E(DIHE)=22.668 E(IMPR)=18.994 E(VDW )=418.259 E(ELEC)=889.444 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3560.904 E(kin)=8637.938 temperature=501.189 | | Etotal =-12198.842 grad(E)=36.321 E(BOND)=3354.415 E(ANGL)=2646.840 | | E(DIHE)=1827.431 E(IMPR)=181.930 E(VDW )=500.076 E(ELEC)=-20804.877 | | E(HARM)=0.000 E(CDIH)=25.531 E(NCS )=0.000 E(NOE )=69.812 | | 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)=-3547.924 E(kin)=8625.606 temperature=500.473 | | Etotal =-12173.530 grad(E)=36.190 E(BOND)=3303.585 E(ANGL)=2620.405 | | E(DIHE)=1842.525 E(IMPR)=191.047 E(VDW )=606.173 E(ELEC)=-20824.840 | | E(HARM)=0.000 E(CDIH)=21.588 E(NCS )=0.000 E(NOE )=65.987 | | 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)=20.329 E(kin)=68.769 temperature=3.990 | | Etotal =72.277 grad(E)=0.503 E(BOND)=71.327 E(ANGL)=66.496 | | E(DIHE)=10.946 E(IMPR)=7.623 E(VDW )=54.220 E(ELEC)=92.759 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4078.385 E(kin)=8580.793 temperature=497.873 | | Etotal =-12659.178 grad(E)=35.762 E(BOND)=3262.918 E(ANGL)=2561.348 | | E(DIHE)=1851.224 E(IMPR)=175.014 E(VDW )=764.660 E(ELEC)=-21365.814 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=70.382 | | 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 450 steps ----------------------- | E(kin)+E(total)=684.600 E(kin)=103.348 temperature=5.996 | | Etotal =642.802 grad(E)=0.855 E(BOND)=104.977 E(ANGL)=120.483 | | E(DIHE)=21.898 E(IMPR)=18.955 E(VDW )=398.710 E(ELEC)=860.667 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=8.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3520.017 E(kin)=8533.243 temperature=495.114 | | Etotal =-12053.261 grad(E)=36.690 E(BOND)=3385.936 E(ANGL)=2677.207 | | E(DIHE)=1843.213 E(IMPR)=170.691 E(VDW )=612.832 E(ELEC)=-20823.327 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=62.554 | | 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)=-3541.433 E(kin)=8611.014 temperature=499.626 | | Etotal =-12152.447 grad(E)=36.127 E(BOND)=3302.223 E(ANGL)=2627.281 | | E(DIHE)=1835.337 E(IMPR)=180.497 E(VDW )=535.475 E(ELEC)=-20730.000 | | E(HARM)=0.000 E(CDIH)=22.383 E(NCS )=0.000 E(NOE )=74.357 | | 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)=46.666 E(kin)=63.754 temperature=3.699 | | Etotal =78.795 grad(E)=0.417 E(BOND)=66.824 E(ANGL)=55.232 | | E(DIHE)=13.286 E(IMPR)=8.547 E(VDW )=32.507 E(ELEC)=59.070 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=11.020 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4024.690 E(kin)=8583.815 temperature=498.048 | | Etotal =-12608.505 grad(E)=35.799 E(BOND)=3266.849 E(ANGL)=2567.942 | | E(DIHE)=1849.635 E(IMPR)=175.562 E(VDW )=741.741 E(ELEC)=-21302.232 | | E(HARM)=0.000 E(CDIH)=21.219 E(NCS )=0.000 E(NOE )=70.779 | | 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 500 steps ----------------------- | E(kin)+E(total)=669.310 E(kin)=100.505 temperature=5.831 | | Etotal =628.972 grad(E)=0.829 E(BOND)=102.488 E(ANGL)=117.306 | | E(DIHE)=21.724 E(IMPR)=18.258 E(VDW )=384.585 E(ELEC)=838.693 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3478.273 E(kin)=8522.566 temperature=494.494 | | Etotal =-12000.839 grad(E)=36.570 E(BOND)=3388.109 E(ANGL)=2706.189 | | E(DIHE)=1837.793 E(IMPR)=183.769 E(VDW )=611.527 E(ELEC)=-20822.195 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=74.447 | | 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)=-3544.434 E(kin)=8611.871 temperature=499.676 | | Etotal =-12156.304 grad(E)=36.086 E(BOND)=3308.752 E(ANGL)=2633.985 | | E(DIHE)=1847.421 E(IMPR)=179.958 E(VDW )=612.929 E(ELEC)=-20826.273 | | E(HARM)=0.000 E(CDIH)=18.637 E(NCS )=0.000 E(NOE )=68.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.261 E(kin)=60.664 temperature=3.520 | | Etotal =70.540 grad(E)=0.283 E(BOND)=74.681 E(ANGL)=40.921 | | E(DIHE)=13.093 E(IMPR)=7.762 E(VDW )=19.574 E(ELEC)=66.639 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3981.030 E(kin)=8586.366 temperature=498.196 | | Etotal =-12567.396 grad(E)=35.825 E(BOND)=3270.658 E(ANGL)=2573.946 | | E(DIHE)=1849.434 E(IMPR)=175.962 E(VDW )=730.031 E(ELEC)=-21258.963 | | E(HARM)=0.000 E(CDIH)=20.984 E(NCS )=0.000 E(NOE )=70.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=653.008 E(kin)=97.891 temperature=5.680 | | Etotal =613.998 grad(E)=0.799 E(BOND)=101.000 E(ANGL)=114.116 | | E(DIHE)=21.095 E(IMPR)=17.610 E(VDW )=368.600 E(ELEC)=811.533 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=8.875 | | 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 718289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3481.639 E(kin)=8608.812 temperature=499.499 | | Etotal =-12090.451 grad(E)=36.312 E(BOND)=3377.877 E(ANGL)=2643.588 | | E(DIHE)=1811.016 E(IMPR)=182.839 E(VDW )=614.373 E(ELEC)=-20795.592 | | E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=61.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.214 E(kin)=8619.211 temperature=500.102 | | Etotal =-12146.425 grad(E)=36.124 E(BOND)=3291.843 E(ANGL)=2632.946 | | E(DIHE)=1832.987 E(IMPR)=177.093 E(VDW )=585.936 E(ELEC)=-20757.732 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=73.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.381 E(kin)=45.695 temperature=2.651 | | Etotal =57.499 grad(E)=0.188 E(BOND)=75.792 E(ANGL)=50.556 | | E(DIHE)=14.603 E(IMPR)=4.016 E(VDW )=28.787 E(ELEC)=56.602 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=8.734 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3943.212 E(kin)=8589.103 temperature=498.355 | | Etotal =-12532.315 grad(E)=35.850 E(BOND)=3272.424 E(ANGL)=2578.862 | | E(DIHE)=1848.063 E(IMPR)=176.056 E(VDW )=718.023 E(ELEC)=-21217.194 | | E(HARM)=0.000 E(CDIH)=20.620 E(NCS )=0.000 E(NOE )=70.830 | | 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 600 steps ----------------------- | E(kin)+E(total)=637.782 E(kin)=95.081 temperature=5.517 | | Etotal =599.492 grad(E)=0.772 E(BOND)=99.317 E(ANGL)=111.428 | | E(DIHE)=21.127 E(IMPR)=16.903 E(VDW )=355.245 E(ELEC)=789.406 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=8.911 | | 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 718357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3413.635 E(kin)=8560.874 temperature=496.717 | | Etotal =-11974.509 grad(E)=36.398 E(BOND)=3334.201 E(ANGL)=2701.542 | | E(DIHE)=1822.915 E(IMPR)=189.077 E(VDW )=740.078 E(ELEC)=-20865.254 | | E(HARM)=0.000 E(CDIH)=26.818 E(NCS )=0.000 E(NOE )=76.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3477.785 E(kin)=8608.567 temperature=499.484 | | Etotal =-12086.353 grad(E)=36.041 E(BOND)=3285.457 E(ANGL)=2656.001 | | E(DIHE)=1820.842 E(IMPR)=194.950 E(VDW )=598.054 E(ELEC)=-20735.423 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=72.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.210 E(kin)=42.222 temperature=2.450 | | Etotal =58.170 grad(E)=0.167 E(BOND)=71.127 E(ANGL)=38.198 | | E(DIHE)=9.887 E(IMPR)=6.964 E(VDW )=77.140 E(ELEC)=70.120 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3907.410 E(kin)=8590.600 temperature=498.442 | | Etotal =-12498.010 grad(E)=35.864 E(BOND)=3273.426 E(ANGL)=2584.796 | | E(DIHE)=1845.969 E(IMPR)=177.510 E(VDW )=708.795 E(ELEC)=-21180.135 | | E(HARM)=0.000 E(CDIH)=20.645 E(NCS )=0.000 E(NOE )=70.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=625.267 E(kin)=92.245 temperature=5.352 | | Etotal =588.326 grad(E)=0.745 E(BOND)=97.501 E(ANGL)=109.526 | | E(DIHE)=21.729 E(IMPR)=17.112 E(VDW )=343.469 E(ELEC)=769.470 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=8.726 | | 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 719019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3480.429 E(kin)=8637.271 temperature=501.150 | | Etotal =-12117.700 grad(E)=35.721 E(BOND)=3239.048 E(ANGL)=2725.707 | | E(DIHE)=1806.963 E(IMPR)=181.525 E(VDW )=619.323 E(ELEC)=-20783.509 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=71.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3491.556 E(kin)=8625.487 temperature=500.466 | | Etotal =-12117.043 grad(E)=36.043 E(BOND)=3303.137 E(ANGL)=2645.226 | | E(DIHE)=1822.226 E(IMPR)=188.253 E(VDW )=663.337 E(ELEC)=-20823.727 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=64.342 | | 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)=71.266 E(kin)=63.932 temperature=3.709 | | Etotal =86.198 grad(E)=0.239 E(BOND)=70.200 E(ANGL)=46.246 | | E(DIHE)=8.027 E(IMPR)=6.716 E(VDW )=42.950 E(ELEC)=71.294 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=11.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3877.706 E(kin)=8593.092 temperature=498.586 | | Etotal =-12470.798 grad(E)=35.877 E(BOND)=3275.548 E(ANGL)=2589.112 | | E(DIHE)=1844.273 E(IMPR)=178.277 E(VDW )=705.548 E(ELEC)=-21154.677 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=70.509 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=612.263 E(kin)=90.961 temperature=5.278 | | Etotal =575.813 grad(E)=0.722 E(BOND)=96.114 E(ANGL)=107.396 | | E(DIHE)=21.919 E(IMPR)=16.816 E(VDW )=331.381 E(ELEC)=747.383 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=9.135 | | 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 720534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3534.091 E(kin)=8641.126 temperature=501.373 | | Etotal =-12175.217 grad(E)=35.963 E(BOND)=3156.474 E(ANGL)=2661.250 | | E(DIHE)=1820.006 E(IMPR)=177.814 E(VDW )=543.023 E(ELEC)=-20632.270 | | E(HARM)=0.000 E(CDIH)=17.289 E(NCS )=0.000 E(NOE )=81.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3473.988 E(kin)=8626.225 temperature=500.509 | | Etotal =-12100.213 grad(E)=36.076 E(BOND)=3280.807 E(ANGL)=2601.311 | | E(DIHE)=1826.074 E(IMPR)=183.055 E(VDW )=617.490 E(ELEC)=-20696.116 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=66.075 | | 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)=27.406 E(kin)=42.570 temperature=2.470 | | Etotal =54.419 grad(E)=0.218 E(BOND)=75.183 E(ANGL)=33.532 | | E(DIHE)=8.331 E(IMPR)=7.312 E(VDW )=48.837 E(ELEC)=54.844 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3850.792 E(kin)=8595.301 temperature=498.715 | | Etotal =-12446.093 grad(E)=35.890 E(BOND)=3275.899 E(ANGL)=2589.926 | | E(DIHE)=1843.060 E(IMPR)=178.596 E(VDW )=699.677 E(ELEC)=-21124.106 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=70.213 | | 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 750 steps ----------------------- | E(kin)+E(total)=600.055 E(kin)=88.947 temperature=5.161 | | Etotal =564.092 grad(E)=0.701 E(BOND)=94.871 E(ANGL)=104.160 | | E(DIHE)=21.763 E(IMPR)=16.399 E(VDW )=321.144 E(ELEC)=731.182 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3381.454 E(kin)=8655.557 temperature=502.211 | | Etotal =-12037.011 grad(E)=36.334 E(BOND)=3257.432 E(ANGL)=2653.911 | | E(DIHE)=1808.427 E(IMPR)=196.694 E(VDW )=583.871 E(ELEC)=-20616.606 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=66.712 | | 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)=-3461.082 E(kin)=8599.155 temperature=498.938 | | Etotal =-12060.237 grad(E)=36.072 E(BOND)=3269.000 E(ANGL)=2643.250 | | E(DIHE)=1825.510 E(IMPR)=188.509 E(VDW )=549.539 E(ELEC)=-20622.411 | | E(HARM)=0.000 E(CDIH)=18.787 E(NCS )=0.000 E(NOE )=67.579 | | 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)=68.523 E(kin)=42.668 temperature=2.476 | | Etotal =76.345 grad(E)=0.188 E(BOND)=83.340 E(ANGL)=38.998 | | E(DIHE)=9.294 E(IMPR)=6.300 E(VDW )=49.133 E(ELEC)=52.503 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=11.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3826.435 E(kin)=8595.542 temperature=498.729 | | Etotal =-12421.977 grad(E)=35.902 E(BOND)=3275.468 E(ANGL)=2593.258 | | E(DIHE)=1841.963 E(IMPR)=179.215 E(VDW )=690.294 E(ELEC)=-21092.750 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=70.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=588.859 E(kin)=86.785 temperature=5.035 | | Etotal =554.437 grad(E)=0.682 E(BOND)=94.207 E(ANGL)=102.141 | | E(DIHE)=21.621 E(IMPR)=16.135 E(VDW )=313.304 E(ELEC)=718.424 | | E(HARM)=0.000 E(CDIH)=5.113 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 723595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3463.242 E(kin)=8709.898 temperature=505.364 | | Etotal =-12173.139 grad(E)=36.251 E(BOND)=3188.181 E(ANGL)=2591.390 | | E(DIHE)=1825.525 E(IMPR)=176.834 E(VDW )=613.591 E(ELEC)=-20644.176 | | E(HARM)=0.000 E(CDIH)=24.660 E(NCS )=0.000 E(NOE )=50.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.108 E(kin)=8630.623 temperature=500.764 | | Etotal =-12102.731 grad(E)=35.988 E(BOND)=3269.603 E(ANGL)=2633.313 | | E(DIHE)=1810.005 E(IMPR)=191.699 E(VDW )=591.055 E(ELEC)=-20688.835 | | E(HARM)=0.000 E(CDIH)=20.074 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.803 E(kin)=67.777 temperature=3.933 | | Etotal =61.507 grad(E)=0.306 E(BOND)=73.053 E(ANGL)=50.854 | | E(DIHE)=6.007 E(IMPR)=5.049 E(VDW )=40.350 E(ELEC)=64.305 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=7.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3805.592 E(kin)=8597.605 temperature=498.848 | | Etotal =-12403.197 grad(E)=35.907 E(BOND)=3275.123 E(ANGL)=2595.615 | | E(DIHE)=1840.083 E(IMPR)=179.949 E(VDW )=684.456 E(ELEC)=-21068.991 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=70.067 | | 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 850 steps ----------------------- | E(kin)+E(total)=577.360 E(kin)=86.180 temperature=5.000 | | Etotal =543.307 grad(E)=0.666 E(BOND)=93.106 E(ANGL)=100.300 | | E(DIHE)=22.330 E(IMPR)=15.974 E(VDW )=305.002 E(ELEC)=703.596 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=9.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3496.588 E(kin)=8612.105 temperature=499.690 | | Etotal =-12108.693 grad(E)=35.816 E(BOND)=3181.330 E(ANGL)=2573.308 | | E(DIHE)=1831.155 E(IMPR)=197.960 E(VDW )=673.402 E(ELEC)=-20652.105 | | E(HARM)=0.000 E(CDIH)=28.069 E(NCS )=0.000 E(NOE )=58.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.766 E(kin)=8617.259 temperature=499.989 | | Etotal =-12136.025 grad(E)=35.952 E(BOND)=3259.616 E(ANGL)=2589.798 | | E(DIHE)=1828.321 E(IMPR)=187.174 E(VDW )=604.264 E(ELEC)=-20688.501 | | E(HARM)=0.000 E(CDIH)=18.508 E(NCS )=0.000 E(NOE )=64.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.095 E(kin)=60.037 temperature=3.483 | | Etotal =64.734 grad(E)=0.287 E(BOND)=72.636 E(ANGL)=54.706 | | E(DIHE)=11.593 E(IMPR)=7.242 E(VDW )=70.383 E(ELEC)=52.759 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3789.657 E(kin)=8598.697 temperature=498.912 | | Etotal =-12388.355 grad(E)=35.909 E(BOND)=3274.261 E(ANGL)=2595.291 | | E(DIHE)=1839.430 E(IMPR)=180.351 E(VDW )=680.001 E(ELEC)=-21047.852 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=69.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=564.980 E(kin)=85.058 temperature=4.935 | | Etotal =531.754 grad(E)=0.651 E(BOND)=92.157 E(ANGL)=98.332 | | E(DIHE)=22.038 E(IMPR)=15.705 E(VDW )=297.441 E(ELEC)=689.417 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=9.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3441.021 E(kin)=8672.839 temperature=503.214 | | Etotal =-12113.860 grad(E)=35.854 E(BOND)=3131.783 E(ANGL)=2674.214 | | E(DIHE)=1824.924 E(IMPR)=193.179 E(VDW )=490.394 E(ELEC)=-20506.720 | | E(HARM)=0.000 E(CDIH)=22.686 E(NCS )=0.000 E(NOE )=55.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3425.133 E(kin)=8611.734 temperature=499.668 | | Etotal =-12036.867 grad(E)=36.042 E(BOND)=3240.112 E(ANGL)=2642.802 | | E(DIHE)=1815.589 E(IMPR)=195.966 E(VDW )=572.946 E(ELEC)=-20595.839 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=71.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.271 E(kin)=47.639 temperature=2.764 | | Etotal =45.442 grad(E)=0.174 E(BOND)=69.227 E(ANGL)=31.511 | | E(DIHE)=7.214 E(IMPR)=6.794 E(VDW )=54.438 E(ELEC)=53.688 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=10.914 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3770.472 E(kin)=8599.383 temperature=498.952 | | Etotal =-12369.855 grad(E)=35.916 E(BOND)=3272.464 E(ANGL)=2597.792 | | E(DIHE)=1838.175 E(IMPR)=181.173 E(VDW )=674.367 E(ELEC)=-21024.062 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=69.848 | | 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 950 steps ----------------------- | E(kin)+E(total)=555.938 E(kin)=83.559 temperature=4.848 | | Etotal =523.592 grad(E)=0.636 E(BOND)=91.412 E(ANGL)=96.567 | | E(DIHE)=22.163 E(IMPR)=15.756 E(VDW )=290.761 E(ELEC)=678.690 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=9.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3523.788 E(kin)=8677.518 temperature=503.485 | | Etotal =-12201.306 grad(E)=35.960 E(BOND)=3141.264 E(ANGL)=2599.594 | | E(DIHE)=1843.117 E(IMPR)=186.778 E(VDW )=702.073 E(ELEC)=-20759.463 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=68.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3476.116 E(kin)=8628.807 temperature=500.659 | | Etotal =-12104.923 grad(E)=35.982 E(BOND)=3260.312 E(ANGL)=2624.014 | | E(DIHE)=1833.915 E(IMPR)=193.721 E(VDW )=675.405 E(ELEC)=-20779.751 | | E(HARM)=0.000 E(CDIH)=19.688 E(NCS )=0.000 E(NOE )=67.773 | | 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)=28.937 E(kin)=53.678 temperature=3.115 | | Etotal =58.216 grad(E)=0.116 E(BOND)=63.966 E(ANGL)=43.650 | | E(DIHE)=10.683 E(IMPR)=4.775 E(VDW )=67.486 E(ELEC)=94.080 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=9.533 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3755.754 E(kin)=8600.855 temperature=499.037 | | Etotal =-12356.609 grad(E)=35.920 E(BOND)=3271.856 E(ANGL)=2599.103 | | E(DIHE)=1837.962 E(IMPR)=181.800 E(VDW )=674.418 E(ELEC)=-21011.847 | | E(HARM)=0.000 E(CDIH)=20.354 E(NCS )=0.000 E(NOE )=69.744 | | 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 1000 steps ----------------------- | E(kin)+E(total)=545.684 E(kin)=82.572 temperature=4.791 | | Etotal =513.755 grad(E)=0.620 E(BOND)=90.278 E(ANGL)=94.799 | | E(DIHE)=21.753 E(IMPR)=15.635 E(VDW )=283.800 E(ELEC)=663.978 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=9.356 | | 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 730195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3524.884 E(kin)=8681.911 temperature=503.740 | | Etotal =-12206.795 grad(E)=35.647 E(BOND)=3140.090 E(ANGL)=2603.903 | | E(DIHE)=1834.235 E(IMPR)=199.169 E(VDW )=704.185 E(ELEC)=-20758.050 | | E(HARM)=0.000 E(CDIH)=20.664 E(NCS )=0.000 E(NOE )=49.008 | | 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)=-3516.240 E(kin)=8617.826 temperature=500.022 | | Etotal =-12134.066 grad(E)=35.834 E(BOND)=3250.178 E(ANGL)=2601.257 | | E(DIHE)=1840.631 E(IMPR)=191.540 E(VDW )=723.681 E(ELEC)=-20823.374 | | E(HARM)=0.000 E(CDIH)=20.717 E(NCS )=0.000 E(NOE )=61.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.985 E(kin)=53.074 temperature=3.079 | | Etotal =55.994 grad(E)=0.211 E(BOND)=59.764 E(ANGL)=30.585 | | E(DIHE)=3.740 E(IMPR)=6.734 E(VDW )=20.660 E(ELEC)=49.944 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=5.943 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3744.349 E(kin)=8601.663 temperature=499.084 | | Etotal =-12346.011 grad(E)=35.915 E(BOND)=3270.824 E(ANGL)=2599.206 | | E(DIHE)=1838.089 E(IMPR)=182.264 E(VDW )=676.764 E(ELEC)=-21002.872 | | E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=69.343 | | 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 1050 steps ----------------------- | E(kin)+E(total)=535.005 E(kin)=81.490 temperature=4.728 | | Etotal =503.757 grad(E)=0.607 E(BOND)=89.181 E(ANGL)=92.756 | | E(DIHE)=21.252 E(IMPR)=15.468 E(VDW )=277.196 E(ELEC)=649.309 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=9.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3434.931 E(kin)=8614.672 temperature=499.839 | | Etotal =-12049.602 grad(E)=35.707 E(BOND)=3162.429 E(ANGL)=2652.467 | | E(DIHE)=1824.790 E(IMPR)=187.007 E(VDW )=510.589 E(ELEC)=-20479.674 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=73.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3467.672 E(kin)=8603.940 temperature=499.216 | | Etotal =-12071.612 grad(E)=35.841 E(BOND)=3244.664 E(ANGL)=2625.209 | | E(DIHE)=1831.773 E(IMPR)=199.475 E(VDW )=596.539 E(ELEC)=-20654.034 | | E(HARM)=0.000 E(CDIH)=18.271 E(NCS )=0.000 E(NOE )=66.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.674 E(kin)=53.944 temperature=3.130 | | Etotal =54.285 grad(E)=0.214 E(BOND)=55.193 E(ANGL)=34.229 | | E(DIHE)=8.543 E(IMPR)=4.526 E(VDW )=62.300 E(ELEC)=84.180 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=12.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3731.772 E(kin)=8601.766 temperature=499.090 | | Etotal =-12333.539 grad(E)=35.912 E(BOND)=3269.635 E(ANGL)=2600.388 | | E(DIHE)=1837.802 E(IMPR)=183.046 E(VDW )=673.118 E(ELEC)=-20987.015 | | E(HARM)=0.000 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=69.213 | | 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 1100 steps ----------------------- | E(kin)+E(total)=525.918 E(kin)=80.444 temperature=4.668 | | Etotal =495.618 grad(E)=0.595 E(BOND)=88.091 E(ANGL)=91.078 | | E(DIHE)=20.885 E(IMPR)=15.562 E(VDW )=271.663 E(ELEC)=638.781 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=9.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3439.024 E(kin)=8687.726 temperature=504.077 | | Etotal =-12126.749 grad(E)=35.815 E(BOND)=3194.633 E(ANGL)=2603.044 | | E(DIHE)=1813.403 E(IMPR)=201.250 E(VDW )=524.828 E(ELEC)=-20557.135 | | E(HARM)=0.000 E(CDIH)=25.243 E(NCS )=0.000 E(NOE )=67.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3382.431 E(kin)=8620.320 temperature=500.166 | | Etotal =-12002.751 grad(E)=35.956 E(BOND)=3258.233 E(ANGL)=2620.898 | | E(DIHE)=1826.121 E(IMPR)=197.303 E(VDW )=530.957 E(ELEC)=-20525.922 | | E(HARM)=0.000 E(CDIH)=20.200 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 50 steps ----------------------- | E(kin)+E(total)=23.648 E(kin)=50.543 temperature=2.933 | | Etotal =57.298 grad(E)=0.302 E(BOND)=56.145 E(ANGL)=36.270 | | E(DIHE)=4.678 E(IMPR)=6.228 E(VDW )=37.795 E(ELEC)=73.115 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.251 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3716.584 E(kin)=8602.573 temperature=499.137 | | Etotal =-12319.157 grad(E)=35.914 E(BOND)=3269.139 E(ANGL)=2601.279 | | E(DIHE)=1837.294 E(IMPR)=183.666 E(VDW )=666.937 E(ELEC)=-20966.968 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=69.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=519.292 E(kin)=79.469 temperature=4.611 | | Etotal =489.541 grad(E)=0.586 E(BOND)=86.977 E(ANGL)=89.494 | | E(DIHE)=20.587 E(IMPR)=15.550 E(VDW )=267.385 E(ELEC)=631.961 | | E(HARM)=0.000 E(CDIH)=5.285 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 730577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3451.211 E(kin)=8511.615 temperature=493.859 | | Etotal =-11962.827 grad(E)=36.032 E(BOND)=3229.855 E(ANGL)=2640.450 | | E(DIHE)=1805.575 E(IMPR)=209.255 E(VDW )=626.346 E(ELEC)=-20556.053 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=71.974 | | 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)=-3482.609 E(kin)=8616.028 temperature=499.917 | | Etotal =-12098.637 grad(E)=35.750 E(BOND)=3229.767 E(ANGL)=2613.745 | | E(DIHE)=1811.634 E(IMPR)=196.086 E(VDW )=590.034 E(ELEC)=-20624.062 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=65.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.874 E(kin)=46.270 temperature=2.685 | | Etotal =52.072 grad(E)=0.278 E(BOND)=62.633 E(ANGL)=46.100 | | E(DIHE)=6.873 E(IMPR)=7.906 E(VDW )=50.206 E(ELEC)=64.140 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=5.679 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3706.835 E(kin)=8603.134 temperature=499.169 | | Etotal =-12309.968 grad(E)=35.907 E(BOND)=3267.499 E(ANGL)=2601.799 | | E(DIHE)=1836.225 E(IMPR)=184.184 E(VDW )=663.732 E(ELEC)=-20952.680 | | E(HARM)=0.000 E(CDIH)=20.211 E(NCS )=0.000 E(NOE )=69.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=510.525 E(kin)=78.413 temperature=4.550 | | Etotal =481.373 grad(E)=0.577 E(BOND)=86.459 E(ANGL)=88.149 | | E(DIHE)=20.843 E(IMPR)=15.507 E(VDW )=262.406 E(ELEC)=622.575 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=9.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3383.899 E(kin)=8577.887 temperature=497.704 | | Etotal =-11961.787 grad(E)=36.333 E(BOND)=3232.614 E(ANGL)=2607.149 | | E(DIHE)=1816.252 E(IMPR)=202.347 E(VDW )=578.064 E(ELEC)=-20502.375 | | E(HARM)=0.000 E(CDIH)=23.628 E(NCS )=0.000 E(NOE )=80.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3376.662 E(kin)=8611.456 temperature=499.652 | | Etotal =-11988.117 grad(E)=35.842 E(BOND)=3239.364 E(ANGL)=2626.139 | | E(DIHE)=1814.009 E(IMPR)=199.334 E(VDW )=604.322 E(ELEC)=-20564.803 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=76.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.790 E(kin)=55.989 temperature=3.249 | | Etotal =57.932 grad(E)=0.331 E(BOND)=45.963 E(ANGL)=46.178 | | E(DIHE)=5.447 E(IMPR)=5.181 E(VDW )=31.073 E(ELEC)=51.487 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=7.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3693.628 E(kin)=8603.466 temperature=499.188 | | Etotal =-12297.094 grad(E)=35.905 E(BOND)=3266.373 E(ANGL)=2602.772 | | E(DIHE)=1835.336 E(IMPR)=184.790 E(VDW )=661.356 E(ELEC)=-20937.165 | | E(HARM)=0.000 E(CDIH)=20.085 E(NCS )=0.000 E(NOE )=69.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=504.413 E(kin)=77.658 temperature=4.506 | | Etotal =475.986 grad(E)=0.569 E(BOND)=85.388 E(ANGL)=86.991 | | E(DIHE)=20.909 E(IMPR)=15.516 E(VDW )=257.443 E(ELEC)=614.800 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=9.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3259.922 E(kin)=8649.883 temperature=501.882 | | Etotal =-11909.805 grad(E)=36.213 E(BOND)=3241.813 E(ANGL)=2638.400 | | E(DIHE)=1830.255 E(IMPR)=196.337 E(VDW )=563.881 E(ELEC)=-20469.042 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=74.163 | | 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)=-3286.806 E(kin)=8603.208 temperature=499.173 | | Etotal =-11890.013 grad(E)=36.020 E(BOND)=3250.570 E(ANGL)=2627.791 | | E(DIHE)=1821.697 E(IMPR)=197.274 E(VDW )=515.107 E(ELEC)=-20393.077 | | E(HARM)=0.000 E(CDIH)=19.371 E(NCS )=0.000 E(NOE )=71.253 | | 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)=57.518 E(kin)=50.318 temperature=2.920 | | Etotal =66.434 grad(E)=0.281 E(BOND)=52.455 E(ANGL)=46.814 | | E(DIHE)=10.944 E(IMPR)=3.523 E(VDW )=42.717 E(ELEC)=68.744 | | E(HARM)=0.000 E(CDIH)=3.329 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 1300 steps ----------------------------- | E(kin)+E(total)=-3677.981 E(kin)=8603.457 temperature=499.188 | | Etotal =-12281.437 grad(E)=35.909 E(BOND)=3265.766 E(ANGL)=2603.735 | | E(DIHE)=1834.812 E(IMPR)=185.270 E(VDW )=655.731 E(ELEC)=-20916.239 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=69.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=500.893 E(kin)=76.786 temperature=4.455 | | Etotal =473.442 grad(E)=0.562 E(BOND)=84.414 E(ANGL)=85.929 | | E(DIHE)=20.781 E(IMPR)=15.418 E(VDW )=254.143 E(ELEC)=612.022 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=9.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3351.951 E(kin)=8604.589 temperature=499.254 | | Etotal =-11956.539 grad(E)=36.164 E(BOND)=3274.686 E(ANGL)=2598.418 | | E(DIHE)=1811.007 E(IMPR)=172.007 E(VDW )=549.620 E(ELEC)=-20454.630 | | E(HARM)=0.000 E(CDIH)=25.014 E(NCS )=0.000 E(NOE )=67.339 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3375.977 E(kin)=8627.751 temperature=500.597 | | Etotal =-12003.727 grad(E)=35.993 E(BOND)=3239.895 E(ANGL)=2598.533 | | E(DIHE)=1805.869 E(IMPR)=188.277 E(VDW )=527.661 E(ELEC)=-20457.958 | | E(HARM)=0.000 E(CDIH)=21.657 E(NCS )=0.000 E(NOE )=72.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.833 E(kin)=58.688 temperature=3.405 | | Etotal =56.466 grad(E)=0.275 E(BOND)=52.046 E(ANGL)=46.932 | | E(DIHE)=9.529 E(IMPR)=8.451 E(VDW )=28.723 E(ELEC)=37.252 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3666.795 E(kin)=8604.356 temperature=499.240 | | Etotal =-12271.152 grad(E)=35.912 E(BOND)=3264.807 E(ANGL)=2603.542 | | E(DIHE)=1833.740 E(IMPR)=185.381 E(VDW )=650.988 E(ELEC)=-20899.265 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=69.538 | | 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 1350 steps ----------------------- | E(kin)+E(total)=494.887 E(kin)=76.331 temperature=4.429 | | Etotal =467.669 grad(E)=0.554 E(BOND)=83.582 E(ANGL)=84.811 | | E(DIHE)=21.192 E(IMPR)=15.228 E(VDW )=250.624 E(ELEC)=606.828 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=9.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3287.556 E(kin)=8616.491 temperature=499.944 | | Etotal =-11904.048 grad(E)=35.913 E(BOND)=3184.015 E(ANGL)=2592.584 | | E(DIHE)=1849.957 E(IMPR)=195.663 E(VDW )=450.568 E(ELEC)=-20267.011 | | E(HARM)=0.000 E(CDIH)=22.874 E(NCS )=0.000 E(NOE )=67.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3299.678 E(kin)=8609.144 temperature=499.518 | | Etotal =-11908.823 grad(E)=36.046 E(BOND)=3251.431 E(ANGL)=2583.414 | | E(DIHE)=1819.860 E(IMPR)=182.835 E(VDW )=469.441 E(ELEC)=-20306.116 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=68.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.246 E(kin)=44.899 temperature=2.605 | | Etotal =52.310 grad(E)=0.143 E(BOND)=51.212 E(ANGL)=45.095 | | E(DIHE)=10.380 E(IMPR)=7.988 E(VDW )=65.900 E(ELEC)=83.416 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=9.361 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3653.684 E(kin)=8604.527 temperature=499.250 | | Etotal =-12258.211 grad(E)=35.917 E(BOND)=3264.330 E(ANGL)=2602.823 | | E(DIHE)=1833.244 E(IMPR)=185.290 E(VDW )=644.504 E(ELEC)=-20878.081 | | E(HARM)=0.000 E(CDIH)=20.160 E(NCS )=0.000 E(NOE )=69.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=490.775 E(kin)=75.439 temperature=4.377 | | Etotal =464.243 grad(E)=0.545 E(BOND)=82.682 E(ANGL)=83.801 | | E(DIHE)=21.061 E(IMPR)=15.037 E(VDW )=248.715 E(ELEC)=606.180 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=9.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3210.035 E(kin)=8562.035 temperature=496.784 | | Etotal =-11772.070 grad(E)=36.182 E(BOND)=3244.520 E(ANGL)=2632.027 | | E(DIHE)=1822.815 E(IMPR)=196.393 E(VDW )=539.903 E(ELEC)=-20299.200 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=71.824 | | 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)=-3327.134 E(kin)=8607.015 temperature=499.394 | | Etotal =-11934.149 grad(E)=36.020 E(BOND)=3238.151 E(ANGL)=2577.147 | | E(DIHE)=1829.742 E(IMPR)=191.150 E(VDW )=529.895 E(ELEC)=-20390.331 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=69.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.875 E(kin)=59.686 temperature=3.463 | | Etotal =80.147 grad(E)=0.173 E(BOND)=55.170 E(ANGL)=41.055 | | E(DIHE)=11.244 E(IMPR)=6.172 E(VDW )=47.681 E(ELEC)=61.203 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=10.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3642.424 E(kin)=8604.613 temperature=499.255 | | Etotal =-12247.037 grad(E)=35.920 E(BOND)=3263.427 E(ANGL)=2601.938 | | E(DIHE)=1833.123 E(IMPR)=185.492 E(VDW )=640.552 E(ELEC)=-20861.262 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=69.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=485.972 E(kin)=74.953 temperature=4.349 | | Etotal =460.226 grad(E)=0.537 E(BOND)=82.027 E(ANGL)=82.828 | | E(DIHE)=20.809 E(IMPR)=14.858 E(VDW )=245.442 E(ELEC)=602.356 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=9.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3299.904 E(kin)=8627.275 temperature=500.570 | | Etotal =-11927.179 grad(E)=36.066 E(BOND)=3275.443 E(ANGL)=2603.329 | | E(DIHE)=1838.594 E(IMPR)=184.864 E(VDW )=646.211 E(ELEC)=-20566.399 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=76.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3251.542 E(kin)=8631.865 temperature=500.836 | | Etotal =-11883.407 grad(E)=35.980 E(BOND)=3233.479 E(ANGL)=2566.929 | | E(DIHE)=1817.706 E(IMPR)=185.330 E(VDW )=535.153 E(ELEC)=-20307.115 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=68.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.776 E(kin)=56.179 temperature=3.260 | | Etotal =66.404 grad(E)=0.230 E(BOND)=52.255 E(ANGL)=42.444 | | E(DIHE)=13.362 E(IMPR)=6.271 E(VDW )=71.029 E(ELEC)=92.714 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=9.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3629.394 E(kin)=8605.521 temperature=499.308 | | Etotal =-12234.916 grad(E)=35.922 E(BOND)=3262.429 E(ANGL)=2600.771 | | E(DIHE)=1832.609 E(IMPR)=185.487 E(VDW )=637.039 E(ELEC)=-20842.791 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=69.487 | | 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 1500 steps ----------------------- | E(kin)+E(total)=482.991 E(kin)=74.564 temperature=4.326 | | Etotal =457.335 grad(E)=0.530 E(BOND)=81.388 E(ANGL)=82.045 | | E(DIHE)=20.789 E(IMPR)=14.654 E(VDW )=242.404 E(ELEC)=600.766 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=9.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3406.426 E(kin)=8608.652 temperature=499.489 | | Etotal =-12015.078 grad(E)=36.046 E(BOND)=3233.720 E(ANGL)=2603.523 | | E(DIHE)=1809.032 E(IMPR)=180.960 E(VDW )=603.288 E(ELEC)=-20534.428 | | E(HARM)=0.000 E(CDIH)=17.066 E(NCS )=0.000 E(NOE )=71.762 | | 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)=-3331.727 E(kin)=8630.566 temperature=500.761 | | Etotal =-11962.293 grad(E)=35.854 E(BOND)=3215.245 E(ANGL)=2592.241 | | E(DIHE)=1823.743 E(IMPR)=184.087 E(VDW )=599.762 E(ELEC)=-20475.642 | | E(HARM)=0.000 E(CDIH)=22.141 E(NCS )=0.000 E(NOE )=76.130 | | 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)=30.536 E(kin)=48.316 temperature=2.803 | | Etotal =60.216 grad(E)=0.194 E(BOND)=43.868 E(ANGL)=60.822 | | E(DIHE)=12.231 E(IMPR)=7.433 E(VDW )=21.808 E(ELEC)=43.277 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=8.134 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3619.792 E(kin)=8606.329 temperature=499.355 | | Etotal =-12226.121 grad(E)=35.920 E(BOND)=3260.907 E(ANGL)=2600.496 | | E(DIHE)=1832.323 E(IMPR)=185.442 E(VDW )=635.836 E(ELEC)=-20830.947 | | E(HARM)=0.000 E(CDIH)=20.120 E(NCS )=0.000 E(NOE )=69.702 | | 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 1550 steps ----------------------- | E(kin)+E(total)=478.070 E(kin)=73.995 temperature=4.293 | | Etotal =452.599 grad(E)=0.522 E(BOND)=80.882 E(ANGL)=81.461 | | E(DIHE)=20.629 E(IMPR)=14.479 E(VDW )=238.585 E(ELEC)=594.597 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=9.432 | | 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 725551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3373.436 E(kin)=8595.702 temperature=498.738 | | Etotal =-11969.138 grad(E)=35.900 E(BOND)=3262.840 E(ANGL)=2555.610 | | E(DIHE)=1809.266 E(IMPR)=190.909 E(VDW )=491.396 E(ELEC)=-20380.870 | | E(HARM)=0.000 E(CDIH)=22.263 E(NCS )=0.000 E(NOE )=79.448 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3377.452 E(kin)=8612.120 temperature=499.691 | | Etotal =-11989.572 grad(E)=35.824 E(BOND)=3213.893 E(ANGL)=2588.379 | | E(DIHE)=1822.510 E(IMPR)=183.657 E(VDW )=553.039 E(ELEC)=-20445.728 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=72.298 | | 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)=21.285 E(kin)=48.004 temperature=2.785 | | Etotal =48.693 grad(E)=0.263 E(BOND)=54.927 E(ANGL)=47.002 | | E(DIHE)=10.659 E(IMPR)=3.488 E(VDW )=33.128 E(ELEC)=46.519 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=4.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3612.219 E(kin)=8606.510 temperature=499.365 | | Etotal =-12218.729 grad(E)=35.917 E(BOND)=3259.437 E(ANGL)=2600.117 | | E(DIHE)=1832.017 E(IMPR)=185.386 E(VDW )=633.249 E(ELEC)=-20818.909 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=69.783 | | 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 1600 steps ----------------------- | E(kin)+E(total)=472.442 E(kin)=73.330 temperature=4.255 | | Etotal =447.451 grad(E)=0.516 E(BOND)=80.614 E(ANGL)=80.635 | | E(DIHE)=20.462 E(IMPR)=14.268 E(VDW )=235.342 E(ELEC)=589.116 | | E(HARM)=0.000 E(CDIH)=5.357 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 725837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3435.079 E(kin)=8592.796 temperature=498.569 | | Etotal =-12027.875 grad(E)=35.941 E(BOND)=3176.681 E(ANGL)=2604.350 | | E(DIHE)=1816.688 E(IMPR)=175.193 E(VDW )=525.041 E(ELEC)=-20421.982 | | E(HARM)=0.000 E(CDIH)=27.225 E(NCS )=0.000 E(NOE )=68.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3382.876 E(kin)=8624.972 temperature=500.436 | | Etotal =-12007.848 grad(E)=35.864 E(BOND)=3212.985 E(ANGL)=2559.840 | | E(DIHE)=1816.890 E(IMPR)=189.918 E(VDW )=517.182 E(ELEC)=-20402.476 | | E(HARM)=0.000 E(CDIH)=22.643 E(NCS )=0.000 E(NOE )=75.170 | | 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)=29.212 E(kin)=44.429 temperature=2.578 | | Etotal =52.957 grad(E)=0.167 E(BOND)=50.094 E(ANGL)=37.942 | | E(DIHE)=5.249 E(IMPR)=4.999 E(VDW )=53.534 E(ELEC)=61.673 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=6.668 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3605.269 E(kin)=8607.070 temperature=499.398 | | Etotal =-12212.339 grad(E)=35.916 E(BOND)=3258.030 E(ANGL)=2598.897 | | E(DIHE)=1831.558 E(IMPR)=185.523 E(VDW )=629.732 E(ELEC)=-20806.290 | | E(HARM)=0.000 E(CDIH)=20.265 E(NCS )=0.000 E(NOE )=69.946 | | 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 1650 steps ----------------------- | E(kin)+E(total)=466.914 E(kin)=72.692 temperature=4.218 | | Etotal =442.195 grad(E)=0.509 E(BOND)=80.257 E(ANGL)=79.976 | | E(DIHE)=20.337 E(IMPR)=14.098 E(VDW )=232.788 E(ELEC)=584.595 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3324.382 E(kin)=8711.338 temperature=505.447 | | Etotal =-12035.720 grad(E)=35.955 E(BOND)=3132.149 E(ANGL)=2576.542 | | E(DIHE)=1806.918 E(IMPR)=176.100 E(VDW )=574.193 E(ELEC)=-20390.447 | | E(HARM)=0.000 E(CDIH)=20.287 E(NCS )=0.000 E(NOE )=68.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.191 E(kin)=8606.639 temperature=499.373 | | Etotal =-11920.830 grad(E)=35.990 E(BOND)=3229.576 E(ANGL)=2556.472 | | E(DIHE)=1803.457 E(IMPR)=181.999 E(VDW )=635.485 E(ELEC)=-20419.912 | | E(HARM)=0.000 E(CDIH)=23.421 E(NCS )=0.000 E(NOE )=68.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.845 E(kin)=64.786 temperature=3.759 | | Etotal =74.727 grad(E)=0.222 E(BOND)=65.283 E(ANGL)=46.055 | | E(DIHE)=9.176 E(IMPR)=3.997 E(VDW )=50.907 E(ELEC)=40.985 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=7.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3596.708 E(kin)=8607.057 temperature=499.397 | | Etotal =-12203.765 grad(E)=35.918 E(BOND)=3257.193 E(ANGL)=2597.649 | | E(DIHE)=1830.732 E(IMPR)=185.420 E(VDW )=629.901 E(ELEC)=-20794.926 | | E(HARM)=0.000 E(CDIH)=20.358 E(NCS )=0.000 E(NOE )=69.909 | | 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 1700 steps ----------------------- | E(kin)+E(total)=462.744 E(kin)=72.472 temperature=4.205 | | Etotal =438.607 grad(E)=0.504 E(BOND)=80.001 E(ANGL)=79.510 | | E(DIHE)=20.650 E(IMPR)=13.919 E(VDW )=229.507 E(ELEC)=579.665 | | E(HARM)=0.000 E(CDIH)=5.364 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 727021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3362.347 E(kin)=8593.303 temperature=498.599 | | Etotal =-11955.650 grad(E)=35.922 E(BOND)=3256.056 E(ANGL)=2576.919 | | E(DIHE)=1808.958 E(IMPR)=193.106 E(VDW )=499.146 E(ELEC)=-20375.049 | | E(HARM)=0.000 E(CDIH)=25.979 E(NCS )=0.000 E(NOE )=59.236 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3395.652 E(kin)=8619.915 temperature=500.143 | | Etotal =-12015.567 grad(E)=35.842 E(BOND)=3217.252 E(ANGL)=2516.222 | | E(DIHE)=1800.907 E(IMPR)=176.518 E(VDW )=552.142 E(ELEC)=-20369.743 | | E(HARM)=0.000 E(CDIH)=22.363 E(NCS )=0.000 E(NOE )=68.772 | | 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)=36.327 E(kin)=54.216 temperature=3.146 | | Etotal =59.743 grad(E)=0.192 E(BOND)=58.114 E(ANGL)=36.954 | | E(DIHE)=8.223 E(IMPR)=7.296 E(VDW )=20.422 E(ELEC)=42.371 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3590.964 E(kin)=8607.425 temperature=499.418 | | Etotal =-12198.388 grad(E)=35.916 E(BOND)=3256.052 E(ANGL)=2595.322 | | E(DIHE)=1829.880 E(IMPR)=185.165 E(VDW )=627.679 E(ELEC)=-20782.778 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=69.876 | | 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 1750 steps ----------------------- | E(kin)+E(total)=457.355 E(kin)=72.046 temperature=4.180 | | Etotal =433.549 grad(E)=0.498 E(BOND)=79.738 E(ANGL)=79.776 | | E(DIHE)=20.997 E(IMPR)=13.854 E(VDW )=226.602 E(ELEC)=575.743 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=9.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3276.774 E(kin)=8676.938 temperature=503.451 | | Etotal =-11953.712 grad(E)=35.891 E(BOND)=3243.683 E(ANGL)=2500.702 | | E(DIHE)=1816.175 E(IMPR)=173.811 E(VDW )=580.809 E(ELEC)=-20349.087 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=70.587 | | 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)=-3327.785 E(kin)=8607.935 temperature=499.448 | | Etotal =-11935.719 grad(E)=35.948 E(BOND)=3225.989 E(ANGL)=2544.625 | | E(DIHE)=1815.667 E(IMPR)=182.507 E(VDW )=522.907 E(ELEC)=-20307.170 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=62.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.095 E(kin)=58.548 temperature=3.397 | | Etotal =82.953 grad(E)=0.177 E(BOND)=41.904 E(ANGL)=52.028 | | E(DIHE)=6.639 E(IMPR)=6.043 E(VDW )=28.312 E(ELEC)=40.514 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3583.653 E(kin)=8607.439 temperature=499.419 | | Etotal =-12191.092 grad(E)=35.917 E(BOND)=3255.217 E(ANGL)=2593.914 | | E(DIHE)=1829.485 E(IMPR)=185.091 E(VDW )=624.769 E(ELEC)=-20769.566 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=69.666 | | 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 1800 steps ----------------------- | E(kin)+E(total)=453.157 E(kin)=71.706 temperature=4.160 | | Etotal =429.881 grad(E)=0.491 E(BOND)=79.086 E(ANGL)=79.574 | | E(DIHE)=20.864 E(IMPR)=13.704 E(VDW )=224.145 E(ELEC)=573.085 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=9.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3379.655 E(kin)=8587.740 temperature=498.276 | | Etotal =-11967.394 grad(E)=35.820 E(BOND)=3253.269 E(ANGL)=2571.791 | | E(DIHE)=1816.549 E(IMPR)=182.671 E(VDW )=493.000 E(ELEC)=-20363.778 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=61.106 | | 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)=-3339.058 E(kin)=8628.047 temperature=500.615 | | Etotal =-11967.105 grad(E)=35.931 E(BOND)=3206.059 E(ANGL)=2527.283 | | E(DIHE)=1823.243 E(IMPR)=179.885 E(VDW )=495.234 E(ELEC)=-20292.782 | | E(HARM)=0.000 E(CDIH)=18.186 E(NCS )=0.000 E(NOE )=75.786 | | 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)=40.070 E(kin)=47.499 temperature=2.756 | | Etotal =56.582 grad(E)=0.173 E(BOND)=48.569 E(ANGL)=39.609 | | E(DIHE)=9.571 E(IMPR)=4.455 E(VDW )=36.857 E(ELEC)=41.002 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=9.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3577.042 E(kin)=8607.996 temperature=499.451 | | Etotal =-12185.038 grad(E)=35.917 E(BOND)=3253.888 E(ANGL)=2592.113 | | E(DIHE)=1829.316 E(IMPR)=184.951 E(VDW )=621.268 E(ELEC)=-20756.680 | | E(HARM)=0.000 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=69.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=448.796 E(kin)=71.238 temperature=4.133 | | Etotal =425.686 grad(E)=0.486 E(BOND)=78.822 E(ANGL)=79.499 | | E(DIHE)=20.665 E(IMPR)=13.564 E(VDW )=222.173 E(ELEC)=570.590 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=9.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3401.749 E(kin)=8709.695 temperature=505.352 | | Etotal =-12111.444 grad(E)=35.446 E(BOND)=3206.111 E(ANGL)=2445.140 | | E(DIHE)=1826.644 E(IMPR)=192.783 E(VDW )=526.178 E(ELEC)=-20381.043 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=60.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3420.157 E(kin)=8623.298 temperature=500.339 | | Etotal =-12043.455 grad(E)=35.827 E(BOND)=3202.018 E(ANGL)=2520.033 | | E(DIHE)=1820.298 E(IMPR)=177.985 E(VDW )=560.444 E(ELEC)=-20414.359 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=69.751 | | 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)=36.699 E(kin)=51.267 temperature=2.975 | | Etotal =56.655 grad(E)=0.195 E(BOND)=48.417 E(ANGL)=50.918 | | E(DIHE)=11.184 E(IMPR)=5.618 E(VDW )=38.363 E(ELEC)=31.423 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=14.893 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3572.914 E(kin)=8608.398 temperature=499.475 | | Etotal =-12181.312 grad(E)=35.915 E(BOND)=3252.523 E(ANGL)=2590.216 | | E(DIHE)=1829.079 E(IMPR)=184.767 E(VDW )=619.667 E(ELEC)=-20747.672 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=69.829 | | 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 1900 steps ----------------------- | E(kin)+E(total)=443.603 E(kin)=70.827 temperature=4.110 | | Etotal =420.759 grad(E)=0.480 E(BOND)=78.613 E(ANGL)=79.719 | | E(DIHE)=20.523 E(IMPR)=13.461 E(VDW )=219.535 E(ELEC)=565.715 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=9.434 | | 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 727695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3233.523 E(kin)=8633.079 temperature=500.907 | | Etotal =-11866.602 grad(E)=35.515 E(BOND)=3224.358 E(ANGL)=2501.928 | | E(DIHE)=1810.975 E(IMPR)=168.003 E(VDW )=474.307 E(ELEC)=-20123.530 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=69.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3347.543 E(kin)=8594.140 temperature=498.647 | | Etotal =-11941.683 grad(E)=35.851 E(BOND)=3183.755 E(ANGL)=2549.483 | | E(DIHE)=1834.485 E(IMPR)=185.834 E(VDW )=467.225 E(ELEC)=-20246.839 | | E(HARM)=0.000 E(CDIH)=16.341 E(NCS )=0.000 E(NOE )=68.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.210 E(kin)=49.051 temperature=2.846 | | Etotal =87.321 grad(E)=0.280 E(BOND)=55.208 E(ANGL)=44.294 | | E(DIHE)=8.552 E(IMPR)=7.472 E(VDW )=25.899 E(ELEC)=72.747 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3567.135 E(kin)=8608.033 temperature=499.453 | | Etotal =-12175.168 grad(E)=35.913 E(BOND)=3250.760 E(ANGL)=2589.172 | | E(DIHE)=1829.218 E(IMPR)=184.795 E(VDW )=615.758 E(ELEC)=-20734.830 | | E(HARM)=0.000 E(CDIH)=20.177 E(NCS )=0.000 E(NOE )=69.783 | | 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 1950 steps ----------------------- | E(kin)+E(total)=439.449 E(kin)=70.389 temperature=4.084 | | Etotal =417.288 grad(E)=0.476 E(BOND)=78.854 E(ANGL)=79.271 | | E(DIHE)=20.322 E(IMPR)=13.342 E(VDW )=218.077 E(ELEC)=564.119 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=9.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3388.223 E(kin)=8603.716 temperature=499.203 | | Etotal =-11991.940 grad(E)=35.673 E(BOND)=3182.356 E(ANGL)=2483.705 | | E(DIHE)=1800.802 E(IMPR)=188.238 E(VDW )=488.853 E(ELEC)=-20238.812 | | E(HARM)=0.000 E(CDIH)=31.188 E(NCS )=0.000 E(NOE )=71.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3312.272 E(kin)=8635.911 temperature=501.071 | | Etotal =-11948.183 grad(E)=35.919 E(BOND)=3198.963 E(ANGL)=2518.191 | | E(DIHE)=1810.325 E(IMPR)=178.753 E(VDW )=475.622 E(ELEC)=-20221.825 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=72.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.702 E(kin)=56.014 temperature=3.250 | | Etotal =91.118 grad(E)=0.327 E(BOND)=46.945 E(ANGL)=48.731 | | E(DIHE)=5.897 E(IMPR)=8.436 E(VDW )=12.995 E(ELEC)=65.155 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=5.088 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3560.763 E(kin)=8608.730 temperature=499.494 | | Etotal =-12169.493 grad(E)=35.913 E(BOND)=3249.465 E(ANGL)=2587.397 | | E(DIHE)=1828.745 E(IMPR)=184.644 E(VDW )=612.255 E(ELEC)=-20722.005 | | E(HARM)=0.000 E(CDIH)=20.142 E(NCS )=0.000 E(NOE )=69.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=435.915 E(kin)=70.201 temperature=4.073 | | Etotal =413.811 grad(E)=0.473 E(BOND)=78.632 E(ANGL)=79.429 | | E(DIHE)=20.303 E(IMPR)=13.275 E(VDW )=216.452 E(ELEC)=562.846 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=9.292 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5782 SELRPN: 0 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.00401 0.01335 -0.05146 ang. mom. [amu A/ps] : -54624.10912-140569.61609 265281.72765 kin. ener. [Kcal/mol] : 0.98192 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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 14870 exclusions, 5050 interactions(1-4) and 9820 GB exclusions NBONDS: found 727363 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)=-376.787 E(kin)=8827.069 temperature=512.162 | | Etotal =-9203.856 grad(E)=45.618 E(BOND)=4635.243 E(ANGL)=2543.071 | | E(DIHE)=3001.337 E(IMPR)=263.534 E(VDW )=488.853 E(ELEC)=-20238.812 | | E(HARM)=0.000 E(CDIH)=31.188 E(NCS )=0.000 E(NOE )=71.731 | | 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 727573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1923.454 E(kin)=8627.294 temperature=500.571 | | Etotal =-10550.748 grad(E)=39.875 E(BOND)=3375.074 E(ANGL)=2443.446 | | E(DIHE)=2911.852 E(IMPR)=233.573 E(VDW )=455.006 E(ELEC)=-20053.482 | | E(HARM)=0.000 E(CDIH)=18.474 E(NCS )=0.000 E(NOE )=65.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1635.137 E(kin)=8792.479 temperature=510.155 | | Etotal =-10427.616 grad(E)=39.881 E(BOND)=3374.911 E(ANGL)=2498.730 | | E(DIHE)=2937.440 E(IMPR)=234.534 E(VDW )=513.774 E(ELEC)=-20094.832 | | E(HARM)=0.000 E(CDIH)=24.280 E(NCS )=0.000 E(NOE )=83.546 | | 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)=343.507 E(kin)=291.963 temperature=16.940 | | Etotal =194.064 grad(E)=1.172 E(BOND)=163.230 E(ANGL)=72.824 | | E(DIHE)=28.650 E(IMPR)=7.475 E(VDW )=36.767 E(ELEC)=71.150 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1871.453 E(kin)=8695.486 temperature=504.528 | | Etotal =-10566.939 grad(E)=39.179 E(BOND)=3240.360 E(ANGL)=2528.953 | | E(DIHE)=2910.056 E(IMPR)=220.077 E(VDW )=381.357 E(ELEC)=-19929.636 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=62.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1936.077 E(kin)=8611.511 temperature=499.655 | | Etotal =-10547.588 grad(E)=39.393 E(BOND)=3296.711 E(ANGL)=2493.549 | | E(DIHE)=2916.995 E(IMPR)=224.367 E(VDW )=426.566 E(ELEC)=-19998.606 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=71.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.464 E(kin)=84.064 temperature=4.878 | | Etotal =98.611 grad(E)=0.197 E(BOND)=66.235 E(ANGL)=54.817 | | E(DIHE)=10.789 E(IMPR)=4.613 E(VDW )=23.237 E(ELEC)=54.737 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1785.607 E(kin)=8701.995 temperature=504.905 | | Etotal =-10487.602 grad(E)=39.637 E(BOND)=3335.811 E(ANGL)=2496.140 | | E(DIHE)=2927.218 E(IMPR)=229.451 E(VDW )=470.170 E(ELEC)=-20046.719 | | E(HARM)=0.000 E(CDIH)=22.948 E(NCS )=0.000 E(NOE )=77.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=289.013 E(kin)=233.113 temperature=13.526 | | Etotal =165.199 grad(E)=0.875 E(BOND)=130.554 E(ANGL)=64.504 | | E(DIHE)=23.939 E(IMPR)=8.026 E(VDW )=53.359 E(ELEC)=79.650 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=10.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1975.578 E(kin)=8686.849 temperature=504.026 | | Etotal =-10662.427 grad(E)=39.188 E(BOND)=3244.082 E(ANGL)=2493.660 | | E(DIHE)=2874.606 E(IMPR)=238.616 E(VDW )=400.748 E(ELEC)=-20007.187 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=85.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.353 E(kin)=8631.209 temperature=500.798 | | Etotal =-10598.563 grad(E)=39.276 E(BOND)=3271.520 E(ANGL)=2483.938 | | E(DIHE)=2883.387 E(IMPR)=230.321 E(VDW )=435.427 E(ELEC)=-20014.003 | | E(HARM)=0.000 E(CDIH)=24.259 E(NCS )=0.000 E(NOE )=86.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.420 E(kin)=59.037 temperature=3.425 | | Etotal =56.141 grad(E)=0.194 E(BOND)=49.776 E(ANGL)=29.111 | | E(DIHE)=14.063 E(IMPR)=10.461 E(VDW )=37.859 E(ELEC)=51.801 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=12.479 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1846.189 E(kin)=8678.400 temperature=503.536 | | Etotal =-10524.589 grad(E)=39.517 E(BOND)=3314.381 E(ANGL)=2492.072 | | E(DIHE)=2912.608 E(IMPR)=229.741 E(VDW )=458.589 E(ELEC)=-20035.813 | | E(HARM)=0.000 E(CDIH)=23.385 E(NCS )=0.000 E(NOE )=80.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=251.882 E(kin)=196.222 temperature=11.385 | | Etotal =148.258 grad(E)=0.743 E(BOND)=114.487 E(ANGL)=55.583 | | E(DIHE)=29.579 E(IMPR)=8.922 E(VDW )=51.421 E(ELEC)=73.223 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=12.232 | | 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 727393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2021.461 E(kin)=8591.385 temperature=498.487 | | Etotal =-10612.846 grad(E)=38.746 E(BOND)=3251.843 E(ANGL)=2516.577 | | E(DIHE)=2901.334 E(IMPR)=219.830 E(VDW )=445.313 E(ELEC)=-20043.252 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=78.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2016.943 E(kin)=8620.187 temperature=500.159 | | Etotal =-10637.130 grad(E)=39.094 E(BOND)=3250.098 E(ANGL)=2485.318 | | E(DIHE)=2886.953 E(IMPR)=227.670 E(VDW )=406.069 E(ELEC)=-19994.787 | | E(HARM)=0.000 E(CDIH)=21.133 E(NCS )=0.000 E(NOE )=80.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.099 E(kin)=51.329 temperature=2.978 | | Etotal =57.018 grad(E)=0.221 E(BOND)=41.051 E(ANGL)=47.082 | | E(DIHE)=6.914 E(IMPR)=9.761 E(VDW )=20.451 E(ELEC)=46.086 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=12.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1888.878 E(kin)=8663.847 temperature=502.692 | | Etotal =-10552.724 grad(E)=39.411 E(BOND)=3298.310 E(ANGL)=2490.384 | | E(DIHE)=2906.194 E(IMPR)=229.223 E(VDW )=445.459 E(ELEC)=-20025.557 | | E(HARM)=0.000 E(CDIH)=22.822 E(NCS )=0.000 E(NOE )=80.441 | | 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)=230.920 E(kin)=173.699 temperature=10.078 | | Etotal =140.260 grad(E)=0.678 E(BOND)=105.007 E(ANGL)=53.664 | | E(DIHE)=28.134 E(IMPR)=9.183 E(VDW )=51.038 E(ELEC)=69.770 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=12.290 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.02000 0.07400 -0.00771 ang. mom. [amu A/ps] :-145170.65266-274824.91432 159648.98259 kin. ener. [Kcal/mol] : 2.05065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2497.299 E(kin)=8030.780 temperature=465.960 | | Etotal =-10528.079 grad(E)=38.078 E(BOND)=3180.498 E(ANGL)=2584.757 | | E(DIHE)=2901.334 E(IMPR)=307.762 E(VDW )=445.313 E(ELEC)=-20043.252 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=78.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2873.227 E(kin)=8194.407 temperature=475.454 | | Etotal =-11067.634 grad(E)=36.308 E(BOND)=2836.678 E(ANGL)=2297.884 | | E(DIHE)=2877.316 E(IMPR)=260.607 E(VDW )=448.620 E(ELEC)=-19910.623 | | E(HARM)=0.000 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=97.969 | | 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)=-2815.539 E(kin)=8233.178 temperature=477.704 | | Etotal =-11048.716 grad(E)=36.112 E(BOND)=2877.612 E(ANGL)=2334.518 | | E(DIHE)=2895.209 E(IMPR)=270.791 E(VDW )=408.927 E(ELEC)=-19936.057 | | E(HARM)=0.000 E(CDIH)=19.442 E(NCS )=0.000 E(NOE )=80.841 | | 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)=105.531 E(kin)=94.192 temperature=5.465 | | Etotal =88.983 grad(E)=0.570 E(BOND)=57.596 E(ANGL)=67.664 | | E(DIHE)=9.540 E(IMPR)=13.589 E(VDW )=18.875 E(ELEC)=32.862 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=10.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2889.221 E(kin)=8159.002 temperature=473.400 | | Etotal =-11048.223 grad(E)=36.076 E(BOND)=2884.489 E(ANGL)=2369.001 | | E(DIHE)=2901.653 E(IMPR)=259.895 E(VDW )=460.932 E(ELEC)=-19998.395 | | E(HARM)=0.000 E(CDIH)=12.249 E(NCS )=0.000 E(NOE )=61.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.575 E(kin)=8187.038 temperature=475.027 | | Etotal =-11021.613 grad(E)=36.136 E(BOND)=2872.982 E(ANGL)=2319.347 | | E(DIHE)=2900.860 E(IMPR)=258.420 E(VDW )=447.615 E(ELEC)=-19916.267 | | E(HARM)=0.000 E(CDIH)=18.599 E(NCS )=0.000 E(NOE )=76.832 | | 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)=31.919 E(kin)=58.810 temperature=3.412 | | Etotal =64.374 grad(E)=0.296 E(BOND)=45.241 E(ANGL)=33.398 | | E(DIHE)=9.038 E(IMPR)=6.694 E(VDW )=16.488 E(ELEC)=34.726 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=12.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2825.057 E(kin)=8210.108 temperature=476.365 | | Etotal =-11035.165 grad(E)=36.124 E(BOND)=2875.297 E(ANGL)=2326.933 | | E(DIHE)=2898.034 E(IMPR)=264.605 E(VDW )=428.271 E(ELEC)=-19926.162 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=78.836 | | 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 100 steps ----------------------- | E(kin)+E(total)=78.539 E(kin)=81.839 temperature=4.748 | | Etotal =78.833 grad(E)=0.454 E(BOND)=51.840 E(ANGL)=53.893 | | E(DIHE)=9.713 E(IMPR)=12.369 E(VDW )=26.234 E(ELEC)=35.225 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=12.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2895.693 E(kin)=8167.634 temperature=473.901 | | Etotal =-11063.327 grad(E)=35.834 E(BOND)=2843.938 E(ANGL)=2301.068 | | E(DIHE)=2896.771 E(IMPR)=241.562 E(VDW )=466.503 E(ELEC)=-19904.025 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=70.551 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2893.680 E(kin)=8186.874 temperature=475.017 | | Etotal =-11080.554 grad(E)=36.041 E(BOND)=2851.685 E(ANGL)=2321.692 | | E(DIHE)=2893.175 E(IMPR)=246.490 E(VDW )=490.276 E(ELEC)=-19981.670 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=79.531 | | 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)=15.883 E(kin)=42.664 temperature=2.475 | | Etotal =42.421 grad(E)=0.163 E(BOND)=40.913 E(ANGL)=31.117 | | E(DIHE)=6.898 E(IMPR)=6.612 E(VDW )=28.573 E(ELEC)=48.334 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=9.246 | | 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)=-2847.931 E(kin)=8202.363 temperature=475.916 | | Etotal =-11050.295 grad(E)=36.096 E(BOND)=2867.426 E(ANGL)=2325.186 | | E(DIHE)=2896.415 E(IMPR)=258.567 E(VDW )=448.939 E(ELEC)=-19944.665 | | E(HARM)=0.000 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=79.068 | | 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 150 steps ----------------------- | E(kin)+E(total)=72.407 E(kin)=72.054 temperature=4.181 | | Etotal =72.116 grad(E)=0.385 E(BOND)=49.734 E(ANGL)=47.594 | | E(DIHE)=9.165 E(IMPR)=13.765 E(VDW )=39.816 E(ELEC)=47.860 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=11.174 | | 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 729987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2861.850 E(kin)=8160.735 temperature=473.500 | | Etotal =-11022.585 grad(E)=35.792 E(BOND)=2861.580 E(ANGL)=2329.827 | | E(DIHE)=2913.293 E(IMPR)=259.303 E(VDW )=385.596 E(ELEC)=-19887.663 | | E(HARM)=0.000 E(CDIH)=22.166 E(NCS )=0.000 E(NOE )=93.313 | | 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)=-2834.522 E(kin)=8181.758 temperature=474.720 | | Etotal =-11016.279 grad(E)=36.078 E(BOND)=2865.036 E(ANGL)=2325.092 | | E(DIHE)=2909.007 E(IMPR)=252.555 E(VDW )=494.806 E(ELEC)=-19960.181 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=80.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.701 E(kin)=55.196 temperature=3.203 | | Etotal =52.884 grad(E)=0.227 E(BOND)=50.545 E(ANGL)=25.355 | | E(DIHE)=8.989 E(IMPR)=8.951 E(VDW )=43.211 E(ELEC)=36.015 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2844.579 E(kin)=8197.212 temperature=475.617 | | Etotal =-11041.791 grad(E)=36.092 E(BOND)=2866.829 E(ANGL)=2325.162 | | E(DIHE)=2899.563 E(IMPR)=257.064 E(VDW )=460.406 E(ELEC)=-19948.544 | | E(HARM)=0.000 E(CDIH)=18.400 E(NCS )=0.000 E(NOE )=79.330 | | 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 200 steps ----------------------- | E(kin)+E(total)=63.990 E(kin)=68.812 temperature=3.993 | | Etotal =69.402 grad(E)=0.352 E(BOND)=49.948 E(ANGL)=43.123 | | E(DIHE)=10.627 E(IMPR)=12.997 E(VDW )=45.280 E(ELEC)=45.688 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=10.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.03748 0.00015 -0.00077 ang. mom. [amu A/ps] : 319138.49819 147717.54582 238571.39397 kin. ener. [Kcal/mol] : 0.48551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3145.980 E(kin)=7764.401 temperature=450.504 | | Etotal =-10910.381 grad(E)=35.353 E(BOND)=2808.096 E(ANGL)=2391.794 | | E(DIHE)=2913.293 E(IMPR)=363.024 E(VDW )=385.596 E(ELEC)=-19887.663 | | E(HARM)=0.000 E(CDIH)=22.166 E(NCS )=0.000 E(NOE )=93.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3698.829 E(kin)=7832.180 temperature=454.437 | | Etotal =-11531.009 grad(E)=33.777 E(BOND)=2631.889 E(ANGL)=2172.379 | | E(DIHE)=2889.282 E(IMPR)=270.610 E(VDW )=464.891 E(ELEC)=-20043.593 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=69.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.218 E(kin)=7822.786 temperature=453.892 | | Etotal =-11341.005 grad(E)=34.247 E(BOND)=2664.956 E(ANGL)=2206.727 | | E(DIHE)=2898.498 E(IMPR)=300.435 E(VDW )=443.186 E(ELEC)=-19947.208 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=76.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.364 E(kin)=64.444 temperature=3.739 | | Etotal =118.395 grad(E)=0.237 E(BOND)=39.241 E(ANGL)=42.903 | | E(DIHE)=12.367 E(IMPR)=16.715 E(VDW )=35.963 E(ELEC)=82.153 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3729.910 E(kin)=7697.007 temperature=446.594 | | Etotal =-11426.916 grad(E)=34.133 E(BOND)=2630.308 E(ANGL)=2208.930 | | E(DIHE)=2879.220 E(IMPR)=302.614 E(VDW )=435.492 E(ELEC)=-19983.457 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=84.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.486 E(kin)=7756.931 temperature=450.071 | | Etotal =-11528.417 grad(E)=33.975 E(BOND)=2627.181 E(ANGL)=2166.112 | | E(DIHE)=2888.589 E(IMPR)=273.690 E(VDW )=435.298 E(ELEC)=-20010.748 | | E(HARM)=0.000 E(CDIH)=15.762 E(NCS )=0.000 E(NOE )=75.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.611 E(kin)=49.166 temperature=2.853 | | Etotal =54.753 grad(E)=0.220 E(BOND)=38.306 E(ANGL)=37.162 | | E(DIHE)=6.441 E(IMPR)=10.396 E(VDW )=11.230 E(ELEC)=28.820 | | E(HARM)=0.000 E(CDIH)=3.797 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3644.852 E(kin)=7789.858 temperature=451.981 | | Etotal =-11434.711 grad(E)=34.111 E(BOND)=2646.069 E(ANGL)=2186.420 | | E(DIHE)=2893.544 E(IMPR)=287.062 E(VDW )=439.242 E(ELEC)=-19978.978 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=75.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.408 E(kin)=66.102 temperature=3.835 | | Etotal =131.486 grad(E)=0.266 E(BOND)=43.132 E(ANGL)=44.980 | | E(DIHE)=11.034 E(IMPR)=19.302 E(VDW )=26.931 E(ELEC)=69.276 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=8.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3788.250 E(kin)=7770.516 temperature=450.859 | | Etotal =-11558.766 grad(E)=34.341 E(BOND)=2673.208 E(ANGL)=2197.403 | | E(DIHE)=2874.441 E(IMPR)=289.377 E(VDW )=544.465 E(ELEC)=-20225.081 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=81.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.374 E(kin)=7766.709 temperature=450.638 | | Etotal =-11500.082 grad(E)=34.022 E(BOND)=2643.861 E(ANGL)=2179.433 | | E(DIHE)=2866.374 E(IMPR)=285.597 E(VDW )=507.052 E(ELEC)=-20080.618 | | E(HARM)=0.000 E(CDIH)=16.415 E(NCS )=0.000 E(NOE )=81.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.855 E(kin)=53.695 temperature=3.115 | | Etotal =66.666 grad(E)=0.321 E(BOND)=38.965 E(ANGL)=27.731 | | E(DIHE)=9.448 E(IMPR)=8.816 E(VDW )=45.996 E(ELEC)=74.406 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3674.359 E(kin)=7782.142 temperature=451.534 | | Etotal =-11456.501 grad(E)=34.081 E(BOND)=2645.333 E(ANGL)=2184.091 | | E(DIHE)=2884.487 E(IMPR)=286.574 E(VDW )=461.845 E(ELEC)=-20012.858 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=77.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.180 E(kin)=63.191 temperature=3.666 | | Etotal =118.139 grad(E)=0.289 E(BOND)=41.802 E(ANGL)=40.199 | | E(DIHE)=16.582 E(IMPR)=16.576 E(VDW )=47.016 E(ELEC)=85.677 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=8.687 | | 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 729465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3697.939 E(kin)=7723.358 temperature=448.123 | | Etotal =-11421.297 grad(E)=34.302 E(BOND)=2691.836 E(ANGL)=2184.860 | | E(DIHE)=2891.957 E(IMPR)=284.401 E(VDW )=431.249 E(ELEC)=-20010.703 | | E(HARM)=0.000 E(CDIH)=25.887 E(NCS )=0.000 E(NOE )=79.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3761.370 E(kin)=7743.261 temperature=449.278 | | Etotal =-11504.631 grad(E)=33.950 E(BOND)=2636.639 E(ANGL)=2177.263 | | E(DIHE)=2877.646 E(IMPR)=287.886 E(VDW )=483.420 E(ELEC)=-20061.511 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=78.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.934 E(kin)=39.021 temperature=2.264 | | Etotal =52.614 grad(E)=0.244 E(BOND)=38.077 E(ANGL)=35.007 | | E(DIHE)=10.498 E(IMPR)=9.207 E(VDW )=33.541 E(ELEC)=64.957 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.316 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3696.112 E(kin)=7772.422 temperature=450.970 | | Etotal =-11468.534 grad(E)=34.049 E(BOND)=2643.159 E(ANGL)=2182.384 | | E(DIHE)=2882.777 E(IMPR)=286.902 E(VDW )=467.239 E(ELEC)=-20025.021 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=78.113 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.346 E(kin)=60.489 temperature=3.510 | | Etotal =107.675 grad(E)=0.284 E(BOND)=41.075 E(ANGL)=39.078 | | E(DIHE)=15.574 E(IMPR)=15.086 E(VDW )=45.016 E(ELEC)=83.691 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.840 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.02763 -0.08680 0.00309 ang. mom. [amu A/ps] :-304683.61450-282372.06596 118420.93031 kin. ener. [Kcal/mol] : 2.87001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3904.835 E(kin)=7391.244 temperature=428.853 | | Etotal =-11296.080 grad(E)=33.975 E(BOND)=2646.366 E(ANGL)=2241.786 | | E(DIHE)=2891.957 E(IMPR)=398.161 E(VDW )=431.249 E(ELEC)=-20010.703 | | E(HARM)=0.000 E(CDIH)=25.887 E(NCS )=0.000 E(NOE )=79.216 | | 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 730362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4589.047 E(kin)=7461.374 temperature=432.922 | | Etotal =-12050.421 grad(E)=32.269 E(BOND)=2418.317 E(ANGL)=2023.595 | | E(DIHE)=2866.496 E(IMPR)=309.164 E(VDW )=559.165 E(ELEC)=-20323.655 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=74.422 | | 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)=-4333.036 E(kin)=7409.186 temperature=429.894 | | Etotal =-11742.222 grad(E)=32.959 E(BOND)=2504.353 E(ANGL)=2098.814 | | E(DIHE)=2868.565 E(IMPR)=329.129 E(VDW )=523.042 E(ELEC)=-20168.607 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=86.673 | | 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 50 steps ----------------------- | E(kin)+E(total)=190.279 E(kin)=60.759 temperature=3.525 | | Etotal =161.425 grad(E)=0.297 E(BOND)=47.942 E(ANGL)=49.151 | | E(DIHE)=10.477 E(IMPR)=22.411 E(VDW )=61.448 E(ELEC)=147.102 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4670.177 E(kin)=7340.997 temperature=425.938 | | Etotal =-12011.174 grad(E)=32.209 E(BOND)=2421.585 E(ANGL)=2042.391 | | E(DIHE)=2860.524 E(IMPR)=313.701 E(VDW )=525.733 E(ELEC)=-20258.430 | | E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=68.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4650.992 E(kin)=7330.513 temperature=425.329 | | Etotal =-11981.505 grad(E)=32.618 E(BOND)=2467.244 E(ANGL)=2051.948 | | E(DIHE)=2859.299 E(IMPR)=310.134 E(VDW )=550.823 E(ELEC)=-20317.741 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=80.578 | | 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)=26.146 E(kin)=39.174 temperature=2.273 | | Etotal =44.011 grad(E)=0.258 E(BOND)=35.563 E(ANGL)=31.943 | | E(DIHE)=10.952 E(IMPR)=5.944 E(VDW )=33.295 E(ELEC)=39.756 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=5.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4492.014 E(kin)=7369.850 temperature=427.612 | | Etotal =-11861.864 grad(E)=32.789 E(BOND)=2485.798 E(ANGL)=2075.381 | | E(DIHE)=2863.932 E(IMPR)=319.631 E(VDW )=536.933 E(ELEC)=-20243.174 | | E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=83.625 | | 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 100 steps ----------------------- | E(kin)+E(total)=209.090 E(kin)=64.502 temperature=3.743 | | Etotal =168.260 grad(E)=0.326 E(BOND)=46.107 E(ANGL)=47.615 | | E(DIHE)=11.676 E(IMPR)=18.947 E(VDW )=51.334 E(ELEC)=131.034 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4743.455 E(kin)=7323.643 temperature=424.931 | | Etotal =-12067.098 grad(E)=32.412 E(BOND)=2421.557 E(ANGL)=2055.316 | | E(DIHE)=2862.444 E(IMPR)=318.474 E(VDW )=519.933 E(ELEC)=-20331.491 | | E(HARM)=0.000 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=69.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4657.415 E(kin)=7335.004 temperature=425.590 | | Etotal =-11992.419 grad(E)=32.622 E(BOND)=2467.114 E(ANGL)=2052.003 | | E(DIHE)=2873.920 E(IMPR)=300.124 E(VDW )=539.250 E(ELEC)=-20317.251 | | E(HARM)=0.000 E(CDIH)=16.711 E(NCS )=0.000 E(NOE )=75.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.516 E(kin)=47.253 temperature=2.742 | | Etotal =64.717 grad(E)=0.259 E(BOND)=29.861 E(ANGL)=39.980 | | E(DIHE)=9.891 E(IMPR)=10.020 E(VDW )=17.334 E(ELEC)=44.624 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=10.352 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4547.148 E(kin)=7358.234 temperature=426.938 | | Etotal =-11905.382 grad(E)=32.733 E(BOND)=2479.570 E(ANGL)=2067.588 | | E(DIHE)=2867.261 E(IMPR)=313.129 E(VDW )=537.705 E(ELEC)=-20267.866 | | E(HARM)=0.000 E(CDIH)=16.243 E(NCS )=0.000 E(NOE )=80.987 | | 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 150 steps ----------------------- | E(kin)+E(total)=188.997 E(kin)=61.545 temperature=3.571 | | Etotal =155.107 grad(E)=0.315 E(BOND)=42.332 E(ANGL)=46.537 | | E(DIHE)=12.069 E(IMPR)=18.904 E(VDW )=43.106 E(ELEC)=115.455 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=9.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4756.528 E(kin)=7268.042 temperature=421.705 | | Etotal =-12024.570 grad(E)=32.504 E(BOND)=2435.907 E(ANGL)=2076.424 | | E(DIHE)=2888.315 E(IMPR)=320.995 E(VDW )=450.525 E(ELEC)=-20291.581 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=80.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4756.993 E(kin)=7325.332 temperature=425.029 | | Etotal =-12082.325 grad(E)=32.525 E(BOND)=2452.103 E(ANGL)=2035.281 | | E(DIHE)=2867.146 E(IMPR)=312.917 E(VDW )=502.001 E(ELEC)=-20343.288 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=75.818 | | 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)=29.703 E(kin)=35.154 temperature=2.040 | | Etotal =43.575 grad(E)=0.160 E(BOND)=34.103 E(ANGL)=28.299 | | E(DIHE)=13.272 E(IMPR)=4.327 E(VDW )=37.243 E(ELEC)=26.165 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=5.335 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4599.609 E(kin)=7350.009 temperature=426.461 | | Etotal =-11949.618 grad(E)=32.681 E(BOND)=2472.703 E(ANGL)=2059.512 | | E(DIHE)=2867.233 E(IMPR)=313.076 E(VDW )=528.779 E(ELEC)=-20286.722 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=79.694 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.795 E(kin)=57.903 temperature=3.360 | | Etotal =156.169 grad(E)=0.298 E(BOND)=42.145 E(ANGL)=44.946 | | E(DIHE)=12.381 E(IMPR)=16.514 E(VDW )=44.490 E(ELEC)=105.996 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=8.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.02817 0.00698 -0.02110 ang. mom. [amu A/ps] : 82814.03611 130717.68126-308402.95550 kin. ener. [Kcal/mol] : 0.44478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4881.302 E(kin)=7004.167 temperature=406.394 | | Etotal =-11885.469 grad(E)=32.255 E(BOND)=2392.490 E(ANGL)=2130.545 | | E(DIHE)=2888.315 E(IMPR)=449.392 E(VDW )=450.525 E(ELEC)=-20291.581 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=80.827 | | 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 738076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5508.387 E(kin)=6907.004 temperature=400.757 | | Etotal =-12415.391 grad(E)=31.441 E(BOND)=2313.428 E(ANGL)=1956.399 | | E(DIHE)=2893.076 E(IMPR)=313.845 E(VDW )=548.645 E(ELEC)=-20530.839 | | E(HARM)=0.000 E(CDIH)=19.859 E(NCS )=0.000 E(NOE )=70.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5309.362 E(kin)=6969.230 temperature=404.367 | | Etotal =-12278.592 grad(E)=31.680 E(BOND)=2361.856 E(ANGL)=1971.569 | | E(DIHE)=2884.212 E(IMPR)=351.382 E(VDW )=481.465 E(ELEC)=-20421.768 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=76.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.787 E(kin)=59.603 temperature=3.458 | | Etotal =136.003 grad(E)=0.290 E(BOND)=46.563 E(ANGL)=42.629 | | E(DIHE)=8.272 E(IMPR)=30.711 E(VDW )=22.479 E(ELEC)=64.363 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5692.695 E(kin)=6943.708 temperature=402.886 | | Etotal =-12636.403 grad(E)=31.025 E(BOND)=2317.962 E(ANGL)=1936.493 | | E(DIHE)=2889.779 E(IMPR)=314.512 E(VDW )=587.544 E(ELEC)=-20770.451 | | E(HARM)=0.000 E(CDIH)=11.741 E(NCS )=0.000 E(NOE )=76.016 | | 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)=-5611.329 E(kin)=6916.524 temperature=401.309 | | Etotal =-12527.853 grad(E)=31.353 E(BOND)=2322.082 E(ANGL)=1937.944 | | E(DIHE)=2878.150 E(IMPR)=324.986 E(VDW )=604.912 E(ELEC)=-20689.738 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=76.432 | | 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)=51.681 E(kin)=34.120 temperature=1.980 | | Etotal =58.252 grad(E)=0.255 E(BOND)=29.554 E(ANGL)=30.539 | | E(DIHE)=8.704 E(IMPR)=15.679 E(VDW )=20.040 E(ELEC)=57.355 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5460.346 E(kin)=6942.877 temperature=402.838 | | Etotal =-12403.223 grad(E)=31.517 E(BOND)=2341.969 E(ANGL)=1954.757 | | E(DIHE)=2881.181 E(IMPR)=338.184 E(VDW )=543.189 E(ELEC)=-20555.753 | | E(HARM)=0.000 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=76.248 | | 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)=201.630 E(kin)=55.252 temperature=3.206 | | Etotal =162.720 grad(E)=0.318 E(BOND)=43.775 E(ANGL)=40.714 | | E(DIHE)=9.015 E(IMPR)=27.725 E(VDW )=65.293 E(ELEC)=147.201 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5863.150 E(kin)=6875.536 temperature=398.931 | | Etotal =-12738.686 grad(E)=31.170 E(BOND)=2294.902 E(ANGL)=1951.956 | | E(DIHE)=2865.243 E(IMPR)=326.613 E(VDW )=537.081 E(ELEC)=-20799.932 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=68.571 | | 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)=-5772.847 E(kin)=6914.161 temperature=401.172 | | Etotal =-12687.008 grad(E)=31.193 E(BOND)=2306.930 E(ANGL)=1915.076 | | E(DIHE)=2873.121 E(IMPR)=322.879 E(VDW )=585.506 E(ELEC)=-20777.428 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=72.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.858 E(kin)=34.434 temperature=1.998 | | Etotal =53.072 grad(E)=0.169 E(BOND)=26.647 E(ANGL)=33.949 | | E(DIHE)=7.233 E(IMPR)=11.873 E(VDW )=31.018 E(ELEC)=28.913 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=9.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5564.513 E(kin)=6933.305 temperature=402.283 | | Etotal =-12497.818 grad(E)=31.409 E(BOND)=2330.289 E(ANGL)=1941.530 | | E(DIHE)=2878.494 E(IMPR)=333.082 E(VDW )=557.294 E(ELEC)=-20629.645 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=75.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.174 E(kin)=51.124 temperature=2.966 | | Etotal =191.017 grad(E)=0.317 E(BOND)=42.273 E(ANGL)=42.885 | | E(DIHE)=9.277 E(IMPR)=24.728 E(VDW )=59.672 E(ELEC)=160.138 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5780.850 E(kin)=6927.178 temperature=401.927 | | Etotal =-12708.028 grad(E)=31.145 E(BOND)=2309.443 E(ANGL)=1904.854 | | E(DIHE)=2873.789 E(IMPR)=340.697 E(VDW )=656.275 E(ELEC)=-20889.307 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=83.148 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5820.588 E(kin)=6884.911 temperature=399.475 | | Etotal =-12705.499 grad(E)=31.168 E(BOND)=2305.216 E(ANGL)=1924.735 | | E(DIHE)=2879.720 E(IMPR)=333.937 E(VDW )=602.002 E(ELEC)=-20836.441 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=73.010 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.217 E(kin)=32.503 temperature=1.886 | | Etotal =36.558 grad(E)=0.189 E(BOND)=21.257 E(ANGL)=25.458 | | E(DIHE)=9.510 E(IMPR)=9.492 E(VDW )=26.136 E(ELEC)=22.198 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=6.230 | | 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)=-5628.532 E(kin)=6921.206 temperature=401.581 | | Etotal =-12549.738 grad(E)=31.349 E(BOND)=2324.021 E(ANGL)=1937.331 | | E(DIHE)=2878.801 E(IMPR)=333.296 E(VDW )=568.471 E(ELEC)=-20681.344 | | E(HARM)=0.000 E(CDIH)=15.071 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 200 steps ----------------------- | E(kin)+E(total)=222.375 E(kin)=51.609 temperature=2.994 | | Etotal =189.174 grad(E)=0.308 E(BOND)=39.637 E(ANGL)=39.928 | | E(DIHE)=9.351 E(IMPR)=21.938 E(VDW )=56.711 E(ELEC)=165.453 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=8.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.05298 0.03734 -0.06110 ang. mom. [amu A/ps] :-101372.70333 -69774.58297-195248.91787 kin. ener. [Kcal/mol] : 2.74157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6123.434 E(kin)=6431.844 temperature=373.187 | | Etotal =-12555.278 grad(E)=30.997 E(BOND)=2271.036 E(ANGL)=1959.732 | | E(DIHE)=2873.789 E(IMPR)=476.976 E(VDW )=656.275 E(ELEC)=-20889.307 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=83.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6470.240 E(kin)=6476.753 temperature=375.793 | | Etotal =-12946.994 grad(E)=30.315 E(BOND)=2203.191 E(ANGL)=1774.015 | | E(DIHE)=2861.737 E(IMPR)=322.091 E(VDW )=615.556 E(ELEC)=-20810.770 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=72.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6326.738 E(kin)=6506.312 temperature=377.508 | | Etotal =-12833.049 grad(E)=30.337 E(BOND)=2198.623 E(ANGL)=1843.950 | | E(DIHE)=2879.632 E(IMPR)=364.651 E(VDW )=590.286 E(ELEC)=-20797.758 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=73.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.497 E(kin)=50.121 temperature=2.908 | | Etotal =87.997 grad(E)=0.229 E(BOND)=36.301 E(ANGL)=46.936 | | E(DIHE)=10.818 E(IMPR)=32.876 E(VDW )=46.907 E(ELEC)=29.496 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6642.563 E(kin)=6446.654 temperature=374.046 | | Etotal =-13089.217 grad(E)=29.857 E(BOND)=2163.888 E(ANGL)=1778.373 | | E(DIHE)=2891.838 E(IMPR)=329.012 E(VDW )=661.288 E(ELEC)=-21002.670 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=79.252 | | 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)=-6570.942 E(kin)=6482.507 temperature=376.127 | | Etotal =-13053.449 grad(E)=30.107 E(BOND)=2177.659 E(ANGL)=1764.442 | | E(DIHE)=2869.314 E(IMPR)=322.363 E(VDW )=655.000 E(ELEC)=-20931.900 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=76.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.805 E(kin)=41.631 temperature=2.415 | | Etotal =73.864 grad(E)=0.226 E(BOND)=31.558 E(ANGL)=26.452 | | E(DIHE)=9.274 E(IMPR)=11.512 E(VDW )=19.288 E(ELEC)=84.512 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=7.629 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6448.840 E(kin)=6494.410 temperature=376.817 | | Etotal =-12943.249 grad(E)=30.222 E(BOND)=2188.141 E(ANGL)=1804.196 | | E(DIHE)=2874.473 E(IMPR)=343.507 E(VDW )=622.643 E(ELEC)=-20864.829 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=75.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.812 E(kin)=47.584 temperature=2.761 | | Etotal =136.908 grad(E)=0.255 E(BOND)=35.591 E(ANGL)=55.061 | | E(DIHE)=11.319 E(IMPR)=32.462 E(VDW )=48.302 E(ELEC)=92.221 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6623.235 E(kin)=6535.471 temperature=379.200 | | Etotal =-13158.705 grad(E)=29.861 E(BOND)=2138.841 E(ANGL)=1730.047 | | E(DIHE)=2874.586 E(IMPR)=324.881 E(VDW )=611.219 E(ELEC)=-20924.310 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=74.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6617.635 E(kin)=6463.233 temperature=375.008 | | Etotal =-13080.868 grad(E)=30.054 E(BOND)=2174.369 E(ANGL)=1791.286 | | E(DIHE)=2875.391 E(IMPR)=332.043 E(VDW )=660.794 E(ELEC)=-21008.167 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=79.387 | | 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)=15.448 E(kin)=39.118 temperature=2.270 | | Etotal =38.499 grad(E)=0.153 E(BOND)=34.929 E(ANGL)=28.218 | | E(DIHE)=12.648 E(IMPR)=9.771 E(VDW )=24.161 E(ELEC)=35.701 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6505.105 E(kin)=6484.017 temperature=376.214 | | Etotal =-12989.122 grad(E)=30.166 E(BOND)=2183.551 E(ANGL)=1799.893 | | E(DIHE)=2874.779 E(IMPR)=339.686 E(VDW )=635.360 E(ELEC)=-20912.608 | | E(HARM)=0.000 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=76.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.154 E(kin)=47.282 temperature=2.743 | | Etotal =131.143 grad(E)=0.239 E(BOND)=35.963 E(ANGL)=48.204 | | E(DIHE)=11.787 E(IMPR)=27.632 E(VDW )=45.535 E(ELEC)=103.249 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.891 | | 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 736425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6690.383 E(kin)=6407.473 temperature=371.773 | | Etotal =-13097.856 grad(E)=30.037 E(BOND)=2122.993 E(ANGL)=1845.813 | | E(DIHE)=2886.039 E(IMPR)=329.144 E(VDW )=649.415 E(ELEC)=-21015.507 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=66.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6652.071 E(kin)=6468.309 temperature=375.303 | | Etotal =-13120.379 grad(E)=29.944 E(BOND)=2166.372 E(ANGL)=1784.032 | | E(DIHE)=2877.856 E(IMPR)=321.379 E(VDW )=619.894 E(ELEC)=-20977.275 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=76.710 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.334 E(kin)=37.893 temperature=2.199 | | Etotal =40.319 grad(E)=0.167 E(BOND)=33.250 E(ANGL)=26.330 | | E(DIHE)=6.751 E(IMPR)=11.542 E(VDW )=22.802 E(ELEC)=44.303 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=11.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6541.846 E(kin)=6480.090 temperature=375.986 | | Etotal =-13021.936 grad(E)=30.110 E(BOND)=2179.256 E(ANGL)=1795.927 | | E(DIHE)=2875.548 E(IMPR)=335.109 E(VDW )=631.494 E(ELEC)=-20928.775 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=76.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.493 E(kin)=45.628 temperature=2.647 | | Etotal =128.591 grad(E)=0.243 E(BOND)=36.079 E(ANGL)=44.308 | | E(DIHE)=10.834 E(IMPR)=25.861 E(VDW )=41.592 E(ELEC)=96.281 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=8.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.02467 0.01935 -0.02333 ang. mom. [amu A/ps] : 13650.23269 208890.13646-137090.55443 kin. ener. [Kcal/mol] : 0.52764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6825.638 E(kin)=6121.529 temperature=355.182 | | Etotal =-12947.167 grad(E)=29.952 E(BOND)=2087.744 E(ANGL)=1900.093 | | E(DIHE)=2886.039 E(IMPR)=460.801 E(VDW )=649.415 E(ELEC)=-21015.507 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=66.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7501.001 E(kin)=6081.718 temperature=352.872 | | Etotal =-13582.719 grad(E)=29.184 E(BOND)=2054.352 E(ANGL)=1705.275 | | E(DIHE)=2852.971 E(IMPR)=332.087 E(VDW )=751.482 E(ELEC)=-21366.690 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=73.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7248.502 E(kin)=6114.660 temperature=354.783 | | Etotal =-13363.162 grad(E)=29.655 E(BOND)=2112.198 E(ANGL)=1753.231 | | E(DIHE)=2871.818 E(IMPR)=344.547 E(VDW )=672.956 E(ELEC)=-21204.124 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=73.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.959 E(kin)=55.992 temperature=3.249 | | Etotal =189.565 grad(E)=0.315 E(BOND)=43.946 E(ANGL)=59.079 | | E(DIHE)=11.875 E(IMPR)=37.302 E(VDW )=61.218 E(ELEC)=117.748 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=7.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7497.416 E(kin)=6031.092 temperature=349.935 | | Etotal =-13528.508 grad(E)=29.175 E(BOND)=2110.281 E(ANGL)=1688.212 | | E(DIHE)=2902.118 E(IMPR)=361.255 E(VDW )=589.752 E(ELEC)=-21263.843 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=73.893 | | 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)=-7493.634 E(kin)=6030.516 temperature=349.901 | | Etotal =-13524.150 grad(E)=29.344 E(BOND)=2087.803 E(ANGL)=1696.704 | | E(DIHE)=2878.011 E(IMPR)=338.530 E(VDW )=710.998 E(ELEC)=-21322.987 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=73.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.499 E(kin)=29.612 temperature=1.718 | | Etotal =34.227 grad(E)=0.171 E(BOND)=26.867 E(ANGL)=28.334 | | E(DIHE)=12.717 E(IMPR)=24.151 E(VDW )=42.834 E(ELEC)=33.774 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7371.068 E(kin)=6072.588 temperature=352.342 | | Etotal =-13443.656 grad(E)=29.499 E(BOND)=2100.000 E(ANGL)=1724.967 | | E(DIHE)=2874.915 E(IMPR)=341.538 E(VDW )=691.977 E(ELEC)=-21263.555 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=73.896 | | 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 100 steps ----------------------- | E(kin)+E(total)=198.607 E(kin)=61.450 temperature=3.565 | | Etotal =158.216 grad(E)=0.297 E(BOND)=38.410 E(ANGL)=54.271 | | E(DIHE)=12.687 E(IMPR)=31.566 E(VDW )=56.151 E(ELEC)=105.046 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=5.328 | | 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 737353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7599.802 E(kin)=5983.480 temperature=347.172 | | Etotal =-13583.282 grad(E)=29.374 E(BOND)=2099.866 E(ANGL)=1695.718 | | E(DIHE)=2878.360 E(IMPR)=321.026 E(VDW )=740.611 E(ELEC)=-21407.729 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=74.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7557.111 E(kin)=6044.948 temperature=350.739 | | Etotal =-13602.059 grad(E)=29.275 E(BOND)=2078.465 E(ANGL)=1698.183 | | E(DIHE)=2879.481 E(IMPR)=330.958 E(VDW )=640.412 E(ELEC)=-21313.914 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=70.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.119 E(kin)=33.896 temperature=1.967 | | Etotal =42.997 grad(E)=0.261 E(BOND)=33.788 E(ANGL)=22.098 | | E(DIHE)=8.235 E(IMPR)=10.838 E(VDW )=42.069 E(ELEC)=73.181 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=3.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7433.082 E(kin)=6063.375 temperature=351.808 | | Etotal =-13496.457 grad(E)=29.425 E(BOND)=2092.822 E(ANGL)=1716.039 | | E(DIHE)=2876.437 E(IMPR)=338.012 E(VDW )=674.789 E(ELEC)=-21280.341 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=72.925 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.288 E(kin)=55.409 temperature=3.215 | | Etotal =151.263 grad(E)=0.305 E(BOND)=38.303 E(ANGL)=47.810 | | E(DIHE)=11.599 E(IMPR)=26.987 E(VDW )=57.296 E(ELEC)=98.515 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=4.911 | | 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 737700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7680.516 E(kin)=5984.177 temperature=347.213 | | Etotal =-13664.692 grad(E)=29.461 E(BOND)=2110.143 E(ANGL)=1706.869 | | E(DIHE)=2881.113 E(IMPR)=341.861 E(VDW )=777.650 E(ELEC)=-21580.982 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=76.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7660.048 E(kin)=6041.868 temperature=350.560 | | Etotal =-13701.917 grad(E)=29.133 E(BOND)=2083.881 E(ANGL)=1707.138 | | E(DIHE)=2872.597 E(IMPR)=331.966 E(VDW )=776.086 E(ELEC)=-21563.973 | | E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=76.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.338 E(kin)=40.330 temperature=2.340 | | Etotal =57.898 grad(E)=0.154 E(BOND)=36.708 E(ANGL)=20.673 | | E(DIHE)=11.960 E(IMPR)=10.936 E(VDW )=26.846 E(ELEC)=58.053 | | E(HARM)=0.000 E(CDIH)=2.895 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7489.824 E(kin)=6057.998 temperature=351.496 | | Etotal =-13547.822 grad(E)=29.352 E(BOND)=2090.587 E(ANGL)=1713.814 | | E(DIHE)=2875.477 E(IMPR)=336.500 E(VDW )=700.113 E(ELEC)=-21351.249 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=73.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.912 E(kin)=52.877 temperature=3.068 | | Etotal =160.977 grad(E)=0.303 E(BOND)=38.108 E(ANGL)=42.849 | | E(DIHE)=11.808 E(IMPR)=24.145 E(VDW )=67.574 E(ELEC)=152.333 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.03080 0.01425 0.02635 ang. mom. [amu A/ps] :-229798.70649 148238.10262-239512.26233 kin. ener. [Kcal/mol] : 0.63765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7866.159 E(kin)=5647.608 temperature=327.684 | | Etotal =-13513.767 grad(E)=29.496 E(BOND)=2074.978 E(ANGL)=1756.215 | | E(DIHE)=2881.113 E(IMPR)=478.605 E(VDW )=777.650 E(ELEC)=-21580.982 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=76.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8457.509 E(kin)=5548.487 temperature=321.933 | | Etotal =-14005.996 grad(E)=28.312 E(BOND)=2057.542 E(ANGL)=1590.989 | | E(DIHE)=2888.249 E(IMPR)=301.998 E(VDW )=752.938 E(ELEC)=-21696.792 | | E(HARM)=0.000 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=83.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8305.685 E(kin)=5671.114 temperature=329.048 | | Etotal =-13976.799 grad(E)=28.236 E(BOND)=2007.163 E(ANGL)=1625.619 | | E(DIHE)=2880.200 E(IMPR)=335.746 E(VDW )=723.783 E(ELEC)=-21639.379 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=76.455 | | 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)=180.898 E(kin)=73.303 temperature=4.253 | | Etotal =127.598 grad(E)=0.403 E(BOND)=35.213 E(ANGL)=47.244 | | E(DIHE)=10.100 E(IMPR)=36.277 E(VDW )=22.524 E(ELEC)=61.702 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8531.695 E(kin)=5632.763 temperature=326.823 | | Etotal =-14164.458 grad(E)=27.965 E(BOND)=2045.290 E(ANGL)=1587.536 | | E(DIHE)=2873.575 E(IMPR)=336.179 E(VDW )=733.514 E(ELEC)=-21834.746 | | E(HARM)=0.000 E(CDIH)=15.976 E(NCS )=0.000 E(NOE )=78.217 | | 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)=-8488.693 E(kin)=5612.377 temperature=325.640 | | Etotal =-14101.070 grad(E)=27.987 E(BOND)=1977.963 E(ANGL)=1588.784 | | E(DIHE)=2882.960 E(IMPR)=320.718 E(VDW )=728.797 E(ELEC)=-21682.954 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=69.363 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.109 E(kin)=30.002 temperature=1.741 | | Etotal =38.563 grad(E)=0.204 E(BOND)=40.200 E(ANGL)=30.421 | | E(DIHE)=7.802 E(IMPR)=9.364 E(VDW )=20.857 E(ELEC)=57.651 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=5.479 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8397.189 E(kin)=5641.745 temperature=327.344 | | Etotal =-14038.935 grad(E)=28.111 E(BOND)=1992.563 E(ANGL)=1607.202 | | E(DIHE)=2881.580 E(IMPR)=328.232 E(VDW )=726.290 E(ELEC)=-21661.167 | | E(HARM)=0.000 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=72.909 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.120 E(kin)=63.240 temperature=3.669 | | Etotal =112.894 grad(E)=0.343 E(BOND)=40.511 E(ANGL)=43.794 | | E(DIHE)=9.129 E(IMPR)=27.537 E(VDW )=21.851 E(ELEC)=63.562 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=6.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8640.880 E(kin)=5654.985 temperature=328.112 | | Etotal =-14295.866 grad(E)=27.536 E(BOND)=1961.528 E(ANGL)=1594.033 | | E(DIHE)=2862.589 E(IMPR)=297.971 E(VDW )=759.876 E(ELEC)=-21876.114 | | E(HARM)=0.000 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=87.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8608.366 E(kin)=5614.259 temperature=325.749 | | Etotal =-14222.625 grad(E)=27.818 E(BOND)=1962.327 E(ANGL)=1562.176 | | E(DIHE)=2877.546 E(IMPR)=308.917 E(VDW )=794.200 E(ELEC)=-21818.449 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=75.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.751 E(kin)=35.267 temperature=2.046 | | Etotal =32.317 grad(E)=0.213 E(BOND)=43.326 E(ANGL)=29.747 | | E(DIHE)=10.434 E(IMPR)=13.623 E(VDW )=29.138 E(ELEC)=47.538 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8467.581 E(kin)=5632.583 temperature=326.813 | | Etotal =-14100.165 grad(E)=28.014 E(BOND)=1982.485 E(ANGL)=1592.193 | | E(DIHE)=2880.235 E(IMPR)=321.794 E(VDW )=748.926 E(ELEC)=-21713.594 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=73.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.426 E(kin)=56.997 temperature=3.307 | | Etotal =127.840 grad(E)=0.336 E(BOND)=43.852 E(ANGL)=44.990 | | E(DIHE)=9.771 E(IMPR)=25.501 E(VDW )=40.326 E(ELEC)=94.573 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=7.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8644.876 E(kin)=5644.465 temperature=327.502 | | Etotal =-14289.341 grad(E)=27.701 E(BOND)=1936.208 E(ANGL)=1583.186 | | E(DIHE)=2882.820 E(IMPR)=291.524 E(VDW )=751.096 E(ELEC)=-21821.902 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=71.607 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8666.306 E(kin)=5602.127 temperature=325.045 | | Etotal =-14268.433 grad(E)=27.730 E(BOND)=1968.148 E(ANGL)=1592.344 | | E(DIHE)=2865.654 E(IMPR)=297.536 E(VDW )=825.807 E(ELEC)=-21909.270 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=78.586 | | 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)=14.807 E(kin)=24.339 temperature=1.412 | | Etotal =26.574 grad(E)=0.146 E(BOND)=36.005 E(ANGL)=24.926 | | E(DIHE)=6.800 E(IMPR)=10.572 E(VDW )=47.549 E(ELEC)=61.242 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=7.102 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8517.263 E(kin)=5624.969 temperature=326.371 | | Etotal =-14142.232 grad(E)=27.943 E(BOND)=1978.900 E(ANGL)=1592.231 | | E(DIHE)=2876.590 E(IMPR)=315.729 E(VDW )=768.147 E(ELEC)=-21762.513 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=75.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.803 E(kin)=52.521 temperature=3.047 | | Etotal =133.202 grad(E)=0.324 E(BOND)=42.484 E(ANGL)=40.907 | | E(DIHE)=11.092 E(IMPR)=25.020 E(VDW )=53.787 E(ELEC)=121.757 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00381 -0.02055 -0.00294 ang. mom. [amu A/ps] : 4166.62878 82703.45917 24274.14278 kin. ener. [Kcal/mol] : 0.15394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8953.589 E(kin)=5204.799 temperature=301.992 | | Etotal =-14158.388 grad(E)=27.814 E(BOND)=1904.434 E(ANGL)=1631.749 | | E(DIHE)=2882.820 E(IMPR)=405.688 E(VDW )=751.096 E(ELEC)=-21821.902 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=71.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9397.143 E(kin)=5267.962 temperature=305.657 | | Etotal =-14665.105 grad(E)=26.609 E(BOND)=1808.967 E(ANGL)=1503.308 | | E(DIHE)=2867.945 E(IMPR)=301.970 E(VDW )=834.067 E(ELEC)=-22061.575 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=68.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9213.700 E(kin)=5225.912 temperature=303.217 | | Etotal =-14439.612 grad(E)=27.197 E(BOND)=1905.932 E(ANGL)=1520.504 | | E(DIHE)=2877.392 E(IMPR)=313.723 E(VDW )=777.455 E(ELEC)=-21920.047 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=71.696 | | 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)=130.440 E(kin)=42.223 temperature=2.450 | | Etotal =121.790 grad(E)=0.332 E(BOND)=40.518 E(ANGL)=31.381 | | E(DIHE)=6.465 E(IMPR)=28.303 E(VDW )=41.825 E(ELEC)=105.252 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=7.217 | | 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 742746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9530.374 E(kin)=5150.720 temperature=298.854 | | Etotal =-14681.095 grad(E)=26.886 E(BOND)=1854.333 E(ANGL)=1458.381 | | E(DIHE)=2889.621 E(IMPR)=304.705 E(VDW )=832.204 E(ELEC)=-22122.352 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=85.684 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9467.509 E(kin)=5184.429 temperature=300.810 | | Etotal =-14651.938 grad(E)=26.856 E(BOND)=1881.789 E(ANGL)=1465.314 | | E(DIHE)=2884.886 E(IMPR)=300.272 E(VDW )=823.660 E(ELEC)=-22092.575 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=73.203 | | 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)=31.086 E(kin)=30.342 temperature=1.760 | | Etotal =42.227 grad(E)=0.175 E(BOND)=30.566 E(ANGL)=25.591 | | E(DIHE)=15.127 E(IMPR)=9.584 E(VDW )=22.028 E(ELEC)=32.954 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9340.605 E(kin)=5205.170 temperature=302.013 | | Etotal =-14545.775 grad(E)=27.026 E(BOND)=1893.860 E(ANGL)=1492.909 | | E(DIHE)=2881.139 E(IMPR)=306.998 E(VDW )=800.558 E(ELEC)=-22006.311 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=72.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.415 E(kin)=42.213 temperature=2.449 | | Etotal =139.924 grad(E)=0.315 E(BOND)=37.864 E(ANGL)=39.766 | | E(DIHE)=12.221 E(IMPR)=22.174 E(VDW )=40.632 E(ELEC)=116.291 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9583.435 E(kin)=5169.674 temperature=299.954 | | Etotal =-14753.109 grad(E)=26.732 E(BOND)=1844.050 E(ANGL)=1492.991 | | E(DIHE)=2873.446 E(IMPR)=306.248 E(VDW )=838.044 E(ELEC)=-22186.444 | | E(HARM)=0.000 E(CDIH)=16.529 E(NCS )=0.000 E(NOE )=62.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9603.000 E(kin)=5177.498 temperature=300.408 | | Etotal =-14780.499 grad(E)=26.679 E(BOND)=1868.647 E(ANGL)=1448.446 | | E(DIHE)=2883.627 E(IMPR)=307.007 E(VDW )=857.249 E(ELEC)=-22222.273 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=64.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.842 E(kin)=38.841 temperature=2.254 | | Etotal =48.502 grad(E)=0.166 E(BOND)=35.675 E(ANGL)=23.608 | | E(DIHE)=4.131 E(IMPR)=12.275 E(VDW )=20.729 E(ELEC)=42.995 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=9.252 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9428.070 E(kin)=5195.946 temperature=301.478 | | Etotal =-14624.016 grad(E)=26.911 E(BOND)=1885.456 E(ANGL)=1478.088 | | E(DIHE)=2881.969 E(IMPR)=307.001 E(VDW )=819.455 E(ELEC)=-22078.298 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=69.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.672 E(kin)=43.139 temperature=2.503 | | Etotal =161.493 grad(E)=0.320 E(BOND)=39.004 E(ANGL)=40.980 | | E(DIHE)=10.326 E(IMPR)=19.443 E(VDW )=44.250 E(ELEC)=141.408 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=8.747 | | 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 745957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9655.937 E(kin)=5148.268 temperature=298.712 | | Etotal =-14804.204 grad(E)=26.821 E(BOND)=1867.529 E(ANGL)=1458.929 | | E(DIHE)=2887.006 E(IMPR)=281.413 E(VDW )=844.552 E(ELEC)=-22234.232 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=74.404 | | 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)=-9625.000 E(kin)=5179.231 temperature=300.508 | | Etotal =-14804.231 grad(E)=26.676 E(BOND)=1865.347 E(ANGL)=1460.821 | | E(DIHE)=2885.179 E(IMPR)=297.092 E(VDW )=828.276 E(ELEC)=-22225.074 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=72.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.882 E(kin)=33.035 temperature=1.917 | | Etotal =38.428 grad(E)=0.125 E(BOND)=34.670 E(ANGL)=22.651 | | E(DIHE)=8.774 E(IMPR)=14.673 E(VDW )=14.019 E(ELEC)=26.098 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=9.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9477.302 E(kin)=5191.768 temperature=301.236 | | Etotal =-14669.070 grad(E)=26.852 E(BOND)=1880.429 E(ANGL)=1473.771 | | E(DIHE)=2882.771 E(IMPR)=304.524 E(VDW )=821.660 E(ELEC)=-22114.992 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=70.437 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.701 E(kin)=41.484 temperature=2.407 | | Etotal =161.303 grad(E)=0.302 E(BOND)=38.953 E(ANGL)=37.996 | | E(DIHE)=10.058 E(IMPR)=18.861 E(VDW )=39.145 E(ELEC)=138.589 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=9.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.00785 0.01666 -0.01911 ang. mom. [amu A/ps] : 57432.22705 88807.46542 60106.01508 kin. ener. [Kcal/mol] : 0.24336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10031.640 E(kin)=4667.265 temperature=270.803 | | Etotal =-14698.905 grad(E)=27.017 E(BOND)=1837.151 E(ANGL)=1503.679 | | E(DIHE)=2887.006 E(IMPR)=372.340 E(VDW )=844.552 E(ELEC)=-22234.232 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=74.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10458.021 E(kin)=4763.667 temperature=276.396 | | Etotal =-15221.688 grad(E)=26.130 E(BOND)=1760.132 E(ANGL)=1354.665 | | E(DIHE)=2890.941 E(IMPR)=288.758 E(VDW )=908.223 E(ELEC)=-22506.107 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=67.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10287.953 E(kin)=4793.852 temperature=278.148 | | Etotal =-15081.806 grad(E)=26.326 E(BOND)=1820.879 E(ANGL)=1379.670 | | E(DIHE)=2886.729 E(IMPR)=291.030 E(VDW )=849.240 E(ELEC)=-22395.515 | | E(HARM)=0.000 E(CDIH)=13.225 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.878 E(kin)=43.285 temperature=2.511 | | Etotal =124.116 grad(E)=0.280 E(BOND)=39.469 E(ANGL)=30.775 | | E(DIHE)=5.699 E(IMPR)=15.416 E(VDW )=36.428 E(ELEC)=115.676 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10686.352 E(kin)=4751.966 temperature=275.718 | | Etotal =-15438.318 grad(E)=25.730 E(BOND)=1742.579 E(ANGL)=1285.692 | | E(DIHE)=2886.461 E(IMPR)=259.192 E(VDW )=933.704 E(ELEC)=-22638.761 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=76.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10557.528 E(kin)=4766.669 temperature=276.571 | | Etotal =-15324.197 grad(E)=25.979 E(BOND)=1792.756 E(ANGL)=1340.514 | | E(DIHE)=2883.479 E(IMPR)=280.329 E(VDW )=920.945 E(ELEC)=-22622.089 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=67.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.642 E(kin)=33.065 temperature=1.919 | | Etotal =81.450 grad(E)=0.258 E(BOND)=33.155 E(ANGL)=27.002 | | E(DIHE)=4.635 E(IMPR)=12.091 E(VDW )=26.218 E(ELEC)=67.340 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.701 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10422.741 E(kin)=4780.261 temperature=277.359 | | Etotal =-15203.001 grad(E)=26.152 E(BOND)=1806.817 E(ANGL)=1360.092 | | E(DIHE)=2885.104 E(IMPR)=285.680 E(VDW )=885.092 E(ELEC)=-22508.802 | | E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=70.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.886 E(kin)=40.843 temperature=2.370 | | Etotal =160.337 grad(E)=0.320 E(BOND)=39.068 E(ANGL)=34.949 | | E(DIHE)=5.443 E(IMPR)=14.851 E(VDW )=47.881 E(ELEC)=147.620 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.850 | | 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 751166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10657.462 E(kin)=4751.011 temperature=275.662 | | Etotal =-15408.473 grad(E)=25.788 E(BOND)=1730.706 E(ANGL)=1355.490 | | E(DIHE)=2869.639 E(IMPR)=271.596 E(VDW )=948.805 E(ELEC)=-22663.288 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=69.756 | | 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)=-10643.488 E(kin)=4736.262 temperature=274.806 | | Etotal =-15379.750 grad(E)=25.848 E(BOND)=1783.220 E(ANGL)=1324.984 | | E(DIHE)=2873.668 E(IMPR)=272.967 E(VDW )=935.153 E(ELEC)=-22650.857 | | E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=69.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.776 E(kin)=24.916 temperature=1.446 | | Etotal =27.134 grad(E)=0.080 E(BOND)=22.600 E(ANGL)=19.564 | | E(DIHE)=9.856 E(IMPR)=9.117 E(VDW )=15.559 E(ELEC)=22.124 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10496.323 E(kin)=4765.595 temperature=276.508 | | Etotal =-15261.918 grad(E)=26.051 E(BOND)=1798.952 E(ANGL)=1348.390 | | E(DIHE)=2881.292 E(IMPR)=281.442 E(VDW )=901.779 E(ELEC)=-22556.154 | | E(HARM)=0.000 E(CDIH)=12.463 E(NCS )=0.000 E(NOE )=69.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.477 E(kin)=41.824 temperature=2.427 | | Etotal =155.969 grad(E)=0.302 E(BOND)=36.215 E(ANGL)=34.868 | | E(DIHE)=9.011 E(IMPR)=14.514 E(VDW )=46.540 E(ELEC)=138.475 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=5.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10727.168 E(kin)=4796.603 temperature=278.307 | | Etotal =-15523.770 grad(E)=25.436 E(BOND)=1735.068 E(ANGL)=1309.160 | | E(DIHE)=2881.856 E(IMPR)=272.742 E(VDW )=970.821 E(ELEC)=-22777.365 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=74.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10706.284 E(kin)=4748.855 temperature=275.537 | | Etotal =-15455.139 grad(E)=25.763 E(BOND)=1780.560 E(ANGL)=1322.647 | | E(DIHE)=2869.251 E(IMPR)=272.819 E(VDW )=1014.294 E(ELEC)=-22799.267 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=73.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.473 E(kin)=22.373 temperature=1.298 | | Etotal =30.812 grad(E)=0.150 E(BOND)=30.865 E(ANGL)=20.858 | | E(DIHE)=8.762 E(IMPR)=14.021 E(VDW )=31.613 E(ELEC)=45.520 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10548.813 E(kin)=4761.410 temperature=276.265 | | Etotal =-15310.223 grad(E)=25.979 E(BOND)=1794.354 E(ANGL)=1341.954 | | E(DIHE)=2878.282 E(IMPR)=279.286 E(VDW )=929.908 E(ELEC)=-22616.932 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=70.694 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.323 E(kin)=38.596 temperature=2.239 | | Etotal =159.631 grad(E)=0.299 E(BOND)=35.850 E(ANGL)=33.836 | | E(DIHE)=10.357 E(IMPR)=14.869 E(VDW )=65.177 E(ELEC)=161.188 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00436 0.03780 0.02319 ang. mom. [amu A/ps] : -90157.44511 52739.27115 -48594.79415 kin. ener. [Kcal/mol] : 0.68592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11049.871 E(kin)=4372.938 temperature=253.726 | | Etotal =-15422.809 grad(E)=25.868 E(BOND)=1707.806 E(ANGL)=1350.792 | | E(DIHE)=2881.856 E(IMPR)=359.333 E(VDW )=970.821 E(ELEC)=-22777.365 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=74.481 | | 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 755639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11554.268 E(kin)=4305.184 temperature=249.794 | | Etotal =-15859.452 grad(E)=24.843 E(BOND)=1671.382 E(ANGL)=1204.223 | | E(DIHE)=2872.611 E(IMPR)=296.699 E(VDW )=929.421 E(ELEC)=-22923.155 | | E(HARM)=0.000 E(CDIH)=11.484 E(NCS )=0.000 E(NOE )=77.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11376.427 E(kin)=4368.930 temperature=253.493 | | Etotal =-15745.357 grad(E)=25.017 E(BOND)=1702.877 E(ANGL)=1249.937 | | E(DIHE)=2874.244 E(IMPR)=276.791 E(VDW )=935.724 E(ELEC)=-22871.134 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=73.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.579 E(kin)=38.532 temperature=2.236 | | Etotal =115.432 grad(E)=0.280 E(BOND)=33.282 E(ANGL)=31.208 | | E(DIHE)=6.739 E(IMPR)=18.830 E(VDW )=16.585 E(ELEC)=54.526 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11650.048 E(kin)=4294.240 temperature=249.159 | | Etotal =-15944.288 grad(E)=24.710 E(BOND)=1678.779 E(ANGL)=1181.538 | | E(DIHE)=2884.419 E(IMPR)=289.075 E(VDW )=986.322 E(ELEC)=-23050.048 | | E(HARM)=0.000 E(CDIH)=10.360 E(NCS )=0.000 E(NOE )=75.267 | | 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)=-11653.179 E(kin)=4320.089 temperature=250.659 | | Etotal =-15973.269 grad(E)=24.580 E(BOND)=1676.605 E(ANGL)=1211.739 | | E(DIHE)=2876.107 E(IMPR)=263.962 E(VDW )=954.229 E(ELEC)=-23041.308 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=72.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.413 E(kin)=31.318 temperature=1.817 | | Etotal =40.581 grad(E)=0.175 E(BOND)=31.507 E(ANGL)=21.445 | | E(DIHE)=6.149 E(IMPR)=12.176 E(VDW )=20.450 E(ELEC)=47.334 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11514.803 E(kin)=4344.510 temperature=252.076 | | Etotal =-15859.313 grad(E)=24.799 E(BOND)=1689.741 E(ANGL)=1230.838 | | E(DIHE)=2875.175 E(IMPR)=270.377 E(VDW )=944.977 E(ELEC)=-22956.221 | | E(HARM)=0.000 E(CDIH)=12.504 E(NCS )=0.000 E(NOE )=73.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.430 E(kin)=42.768 temperature=2.481 | | Etotal =143.079 grad(E)=0.320 E(BOND)=34.968 E(ANGL)=32.889 | | E(DIHE)=6.517 E(IMPR)=17.104 E(VDW )=20.790 E(ELEC)=99.230 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=4.568 | | 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 758046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11680.758 E(kin)=4293.541 temperature=249.119 | | Etotal =-15974.299 grad(E)=24.618 E(BOND)=1618.174 E(ANGL)=1208.385 | | E(DIHE)=2883.366 E(IMPR)=248.725 E(VDW )=982.267 E(ELEC)=-22989.280 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=59.335 | | 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)=-11665.549 E(kin)=4312.380 temperature=250.212 | | Etotal =-15977.929 grad(E)=24.542 E(BOND)=1668.270 E(ANGL)=1218.610 | | E(DIHE)=2882.249 E(IMPR)=265.903 E(VDW )=972.639 E(ELEC)=-23066.183 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=70.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.355 E(kin)=23.514 temperature=1.364 | | Etotal =30.284 grad(E)=0.211 E(BOND)=31.687 E(ANGL)=25.502 | | E(DIHE)=5.709 E(IMPR)=11.796 E(VDW )=22.659 E(ELEC)=33.104 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=4.979 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11565.052 E(kin)=4333.800 temperature=251.455 | | Etotal =-15898.852 grad(E)=24.713 E(BOND)=1682.584 E(ANGL)=1226.762 | | E(DIHE)=2877.533 E(IMPR)=268.886 E(VDW )=954.197 E(ELEC)=-22992.875 | | E(HARM)=0.000 E(CDIH)=11.741 E(NCS )=0.000 E(NOE )=72.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.328 E(kin)=40.412 temperature=2.345 | | Etotal =130.691 grad(E)=0.313 E(BOND)=35.387 E(ANGL)=31.163 | | E(DIHE)=7.092 E(IMPR)=15.680 E(VDW )=25.087 E(ELEC)=98.065 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11773.504 E(kin)=4288.787 temperature=248.843 | | Etotal =-16062.292 grad(E)=24.677 E(BOND)=1643.264 E(ANGL)=1229.497 | | E(DIHE)=2871.328 E(IMPR)=274.860 E(VDW )=1097.986 E(ELEC)=-23260.528 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=68.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11717.287 E(kin)=4320.518 temperature=250.684 | | Etotal =-16037.805 grad(E)=24.489 E(BOND)=1668.055 E(ANGL)=1212.792 | | E(DIHE)=2875.172 E(IMPR)=259.455 E(VDW )=1056.610 E(ELEC)=-23189.145 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=65.786 | | 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)=52.709 E(kin)=31.709 temperature=1.840 | | Etotal =61.175 grad(E)=0.202 E(BOND)=29.749 E(ANGL)=25.210 | | E(DIHE)=6.455 E(IMPR)=10.127 E(VDW )=32.891 E(ELEC)=80.668 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11603.111 E(kin)=4330.479 temperature=251.262 | | Etotal =-15933.590 grad(E)=24.657 E(BOND)=1678.952 E(ANGL)=1223.269 | | E(DIHE)=2876.943 E(IMPR)=266.528 E(VDW )=979.801 E(ELEC)=-23041.942 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=70.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.945 E(kin)=38.849 temperature=2.254 | | Etotal =131.780 grad(E)=0.305 E(BOND)=34.642 E(ANGL)=30.395 | | E(DIHE)=7.014 E(IMPR)=15.057 E(VDW )=52.048 E(ELEC)=126.737 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=5.707 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.00274 -0.00022 -0.02059 ang. mom. [amu A/ps] : 74121.45724-141027.81655 -89365.26885 kin. ener. [Kcal/mol] : 0.14910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12067.012 E(kin)=3890.505 temperature=225.734 | | Etotal =-15957.517 grad(E)=25.334 E(BOND)=1618.812 E(ANGL)=1270.554 | | E(DIHE)=2871.328 E(IMPR)=363.030 E(VDW )=1097.986 E(ELEC)=-23260.528 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=68.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12569.095 E(kin)=3898.859 temperature=226.219 | | Etotal =-16467.954 grad(E)=24.227 E(BOND)=1562.930 E(ANGL)=1166.834 | | E(DIHE)=2872.791 E(IMPR)=257.986 E(VDW )=1054.868 E(ELEC)=-23459.638 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=64.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12384.841 E(kin)=3939.388 temperature=228.570 | | Etotal =-16324.229 grad(E)=24.326 E(BOND)=1613.165 E(ANGL)=1179.690 | | E(DIHE)=2872.604 E(IMPR)=257.093 E(VDW )=1029.717 E(ELEC)=-23356.042 | | E(HARM)=0.000 E(CDIH)=12.947 E(NCS )=0.000 E(NOE )=66.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.561 E(kin)=36.332 temperature=2.108 | | Etotal =126.887 grad(E)=0.286 E(BOND)=29.156 E(ANGL)=20.641 | | E(DIHE)=3.818 E(IMPR)=19.052 E(VDW )=35.886 E(ELEC)=53.365 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12687.598 E(kin)=3913.438 temperature=227.065 | | Etotal =-16601.035 grad(E)=23.926 E(BOND)=1591.463 E(ANGL)=1125.321 | | E(DIHE)=2883.370 E(IMPR)=256.036 E(VDW )=1185.415 E(ELEC)=-23728.724 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=76.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12633.677 E(kin)=3892.361 temperature=225.842 | | Etotal =-16526.037 grad(E)=24.004 E(BOND)=1593.655 E(ANGL)=1132.925 | | E(DIHE)=2878.322 E(IMPR)=258.915 E(VDW )=1078.151 E(ELEC)=-23550.413 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=71.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.497 E(kin)=27.525 temperature=1.597 | | Etotal =48.041 grad(E)=0.165 E(BOND)=23.748 E(ANGL)=16.558 | | E(DIHE)=4.366 E(IMPR)=6.071 E(VDW )=50.267 E(ELEC)=78.049 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=5.815 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12509.259 E(kin)=3915.874 temperature=227.206 | | Etotal =-16425.133 grad(E)=24.165 E(BOND)=1603.410 E(ANGL)=1156.307 | | E(DIHE)=2875.463 E(IMPR)=258.004 E(VDW )=1053.934 E(ELEC)=-23453.228 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=68.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.144 E(kin)=39.897 temperature=2.315 | | Etotal =139.233 grad(E)=0.284 E(BOND)=28.323 E(ANGL)=29.947 | | E(DIHE)=4.999 E(IMPR)=14.169 E(VDW )=49.937 E(ELEC)=117.961 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=5.379 | | 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 765934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12763.068 E(kin)=3935.165 temperature=228.325 | | Etotal =-16698.233 grad(E)=23.615 E(BOND)=1542.753 E(ANGL)=1112.607 | | E(DIHE)=2866.177 E(IMPR)=239.285 E(VDW )=1152.594 E(ELEC)=-23697.735 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12742.103 E(kin)=3886.975 temperature=225.529 | | Etotal =-16629.078 grad(E)=23.854 E(BOND)=1581.360 E(ANGL)=1135.851 | | E(DIHE)=2867.309 E(IMPR)=246.845 E(VDW )=1162.286 E(ELEC)=-23703.966 | | E(HARM)=0.000 E(CDIH)=12.473 E(NCS )=0.000 E(NOE )=68.765 | | 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)=27.483 E(kin)=26.295 temperature=1.526 | | Etotal =34.138 grad(E)=0.168 E(BOND)=25.677 E(ANGL)=22.853 | | E(DIHE)=10.248 E(IMPR)=8.985 E(VDW )=9.471 E(ELEC)=27.145 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12586.873 E(kin)=3906.241 temperature=226.647 | | Etotal =-16493.114 grad(E)=24.061 E(BOND)=1596.060 E(ANGL)=1149.489 | | E(DIHE)=2872.745 E(IMPR)=254.284 E(VDW )=1090.051 E(ELEC)=-23536.807 | | E(HARM)=0.000 E(CDIH)=12.153 E(NCS )=0.000 E(NOE )=68.911 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.854 E(kin)=38.435 temperature=2.230 | | Etotal =150.184 grad(E)=0.291 E(BOND)=29.370 E(ANGL)=29.410 | | E(DIHE)=8.151 E(IMPR)=13.727 E(VDW )=65.584 E(ELEC)=153.275 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12785.037 E(kin)=3848.078 temperature=223.272 | | Etotal =-16633.115 grad(E)=23.717 E(BOND)=1583.556 E(ANGL)=1121.446 | | E(DIHE)=2857.050 E(IMPR)=261.011 E(VDW )=1146.484 E(ELEC)=-23694.755 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=80.724 | | 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)=-12767.467 E(kin)=3878.681 temperature=225.048 | | Etotal =-16646.149 grad(E)=23.818 E(BOND)=1576.979 E(ANGL)=1125.866 | | E(DIHE)=2867.359 E(IMPR)=251.317 E(VDW )=1129.275 E(ELEC)=-23681.617 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=73.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.267 E(kin)=26.550 temperature=1.541 | | Etotal =31.248 grad(E)=0.148 E(BOND)=25.584 E(ANGL)=25.463 | | E(DIHE)=6.614 E(IMPR)=9.068 E(VDW )=24.523 E(ELEC)=29.864 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=3.966 | | 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)=-12632.022 E(kin)=3899.351 temperature=226.247 | | Etotal =-16531.373 grad(E)=24.000 E(BOND)=1591.290 E(ANGL)=1143.583 | | E(DIHE)=2871.399 E(IMPR)=253.542 E(VDW )=1099.857 E(ELEC)=-23573.010 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=69.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.497 E(kin)=37.770 temperature=2.191 | | Etotal =146.805 grad(E)=0.283 E(BOND)=29.646 E(ANGL)=30.256 | | E(DIHE)=8.137 E(IMPR)=12.788 E(VDW )=60.537 E(ELEC)=147.563 | | E(HARM)=0.000 E(CDIH)=2.649 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.00382 -0.02650 -0.01894 ang. mom. [amu A/ps] :-108204.19333-289041.87586 -11530.82548 kin. ener. [Kcal/mol] : 0.37161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13174.965 E(kin)=3421.862 temperature=198.543 | | Etotal =-16596.827 grad(E)=23.891 E(BOND)=1560.141 E(ANGL)=1159.957 | | E(DIHE)=2857.050 E(IMPR)=282.203 E(VDW )=1146.484 E(ELEC)=-23694.755 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=80.724 | | 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 770222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13631.635 E(kin)=3488.888 temperature=202.432 | | Etotal =-17120.523 grad(E)=22.556 E(BOND)=1458.768 E(ANGL)=1022.446 | | E(DIHE)=2867.848 E(IMPR)=234.978 E(VDW )=1148.701 E(ELEC)=-23940.668 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=74.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13455.010 E(kin)=3503.409 temperature=203.274 | | Etotal =-16958.418 grad(E)=22.914 E(BOND)=1507.682 E(ANGL)=1059.345 | | E(DIHE)=2862.657 E(IMPR)=228.901 E(VDW )=1135.345 E(ELEC)=-23837.479 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=73.578 | | 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)=140.518 E(kin)=31.911 temperature=1.852 | | Etotal =119.795 grad(E)=0.249 E(BOND)=28.983 E(ANGL)=28.802 | | E(DIHE)=9.451 E(IMPR)=8.357 E(VDW )=15.314 E(ELEC)=86.379 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=3.898 | | 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 770115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13705.133 E(kin)=3447.556 temperature=200.033 | | Etotal =-17152.689 grad(E)=22.524 E(BOND)=1502.115 E(ANGL)=1020.458 | | E(DIHE)=2867.134 E(IMPR)=229.787 E(VDW )=1235.905 E(ELEC)=-24091.518 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=74.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13667.121 E(kin)=3454.947 temperature=200.462 | | Etotal =-17122.068 grad(E)=22.621 E(BOND)=1486.426 E(ANGL)=1029.136 | | E(DIHE)=2862.067 E(IMPR)=221.938 E(VDW )=1181.062 E(ELEC)=-23983.555 | | E(HARM)=0.000 E(CDIH)=11.250 E(NCS )=0.000 E(NOE )=69.608 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.725 E(kin)=20.216 temperature=1.173 | | Etotal =24.144 grad(E)=0.140 E(BOND)=18.357 E(ANGL)=13.361 | | E(DIHE)=6.104 E(IMPR)=8.855 E(VDW )=18.122 E(ELEC)=38.528 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=5.743 | | 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)=-13561.065 E(kin)=3479.178 temperature=201.868 | | Etotal =-17040.243 grad(E)=22.767 E(BOND)=1497.054 E(ANGL)=1044.240 | | E(DIHE)=2862.362 E(IMPR)=225.419 E(VDW )=1158.204 E(ELEC)=-23910.517 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=71.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.653 E(kin)=36.064 temperature=2.093 | | Etotal =119.005 grad(E)=0.249 E(BOND)=26.485 E(ANGL)=27.059 | | E(DIHE)=7.961 E(IMPR)=9.287 E(VDW )=28.354 E(ELEC)=99.033 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13776.520 E(kin)=3457.985 temperature=200.638 | | Etotal =-17234.505 grad(E)=22.225 E(BOND)=1499.465 E(ANGL)=998.268 | | E(DIHE)=2874.589 E(IMPR)=215.859 E(VDW )=1281.406 E(ELEC)=-24184.304 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=67.307 | | 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)=-13740.497 E(kin)=3455.426 temperature=200.490 | | Etotal =-17195.923 grad(E)=22.522 E(BOND)=1485.704 E(ANGL)=1021.143 | | E(DIHE)=2872.012 E(IMPR)=225.806 E(VDW )=1255.619 E(ELEC)=-24135.613 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=66.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.706 E(kin)=16.312 temperature=0.946 | | Etotal =28.257 grad(E)=0.152 E(BOND)=22.710 E(ANGL)=19.761 | | E(DIHE)=5.664 E(IMPR)=8.674 E(VDW )=13.014 E(ELEC)=25.174 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13620.876 E(kin)=3471.260 temperature=201.409 | | Etotal =-17092.136 grad(E)=22.686 E(BOND)=1493.270 E(ANGL)=1036.541 | | E(DIHE)=2865.579 E(IMPR)=225.548 E(VDW )=1190.675 E(ELEC)=-23985.549 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=69.839 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.633 E(kin)=32.881 temperature=1.908 | | Etotal =122.855 grad(E)=0.250 E(BOND)=25.849 E(ANGL)=27.145 | | E(DIHE)=8.581 E(IMPR)=9.089 E(VDW )=51.974 E(ELEC)=134.198 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13770.361 E(kin)=3444.441 temperature=199.853 | | Etotal =-17214.802 grad(E)=22.444 E(BOND)=1526.465 E(ANGL)=998.202 | | E(DIHE)=2868.169 E(IMPR)=227.442 E(VDW )=1287.176 E(ELEC)=-24212.199 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=77.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13778.178 E(kin)=3446.432 temperature=199.968 | | Etotal =-17224.610 grad(E)=22.449 E(BOND)=1480.721 E(ANGL)=1019.932 | | E(DIHE)=2866.530 E(IMPR)=223.723 E(VDW )=1256.046 E(ELEC)=-24151.906 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=66.965 | | 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)=7.082 E(kin)=17.638 temperature=1.023 | | Etotal =18.759 grad(E)=0.169 E(BOND)=30.696 E(ANGL)=17.892 | | E(DIHE)=6.893 E(IMPR)=9.560 E(VDW )=32.107 E(ELEC)=46.167 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=3.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13660.201 E(kin)=3465.053 temperature=201.049 | | Etotal =-17125.255 grad(E)=22.626 E(BOND)=1490.133 E(ANGL)=1032.389 | | E(DIHE)=2865.817 E(IMPR)=225.092 E(VDW )=1207.018 E(ELEC)=-24027.139 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=69.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.145 E(kin)=31.689 temperature=1.839 | | Etotal =121.238 grad(E)=0.254 E(BOND)=27.681 E(ANGL)=26.161 | | E(DIHE)=8.202 E(IMPR)=9.243 E(VDW )=55.542 E(ELEC)=138.668 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.123 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.01919 0.02165 0.03149 ang. mom. [amu A/ps] :-133262.99689 -99254.63494 -44007.77158 kin. ener. [Kcal/mol] : 0.63182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14149.575 E(kin)=3042.748 temperature=176.546 | | Etotal =-17192.324 grad(E)=22.521 E(BOND)=1503.652 E(ANGL)=1032.884 | | E(DIHE)=2868.169 E(IMPR)=238.051 E(VDW )=1287.176 E(ELEC)=-24212.199 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=77.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14644.332 E(kin)=3085.417 temperature=179.021 | | Etotal =-17729.750 grad(E)=21.025 E(BOND)=1381.204 E(ANGL)=932.172 | | E(DIHE)=2867.286 E(IMPR)=202.834 E(VDW )=1257.264 E(ELEC)=-24440.441 | | E(HARM)=0.000 E(CDIH)=10.989 E(NCS )=0.000 E(NOE )=58.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14454.929 E(kin)=3077.144 temperature=178.541 | | Etotal =-17532.073 grad(E)=21.555 E(BOND)=1410.379 E(ANGL)=956.182 | | E(DIHE)=2868.291 E(IMPR)=211.638 E(VDW )=1257.203 E(ELEC)=-24311.177 | | E(HARM)=0.000 E(CDIH)=11.409 E(NCS )=0.000 E(NOE )=64.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.165 E(kin)=33.011 temperature=1.915 | | Etotal =128.665 grad(E)=0.301 E(BOND)=26.993 E(ANGL)=20.982 | | E(DIHE)=5.130 E(IMPR)=10.662 E(VDW )=20.337 E(ELEC)=69.552 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14714.485 E(kin)=3003.006 temperature=174.240 | | Etotal =-17717.491 grad(E)=21.117 E(BOND)=1409.409 E(ANGL)=932.782 | | E(DIHE)=2856.595 E(IMPR)=204.263 E(VDW )=1323.650 E(ELEC)=-24524.487 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=71.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14693.984 E(kin)=3022.851 temperature=175.391 | | Etotal =-17716.835 grad(E)=21.125 E(BOND)=1391.222 E(ANGL)=930.744 | | E(DIHE)=2865.483 E(IMPR)=199.737 E(VDW )=1292.874 E(ELEC)=-24473.491 | | E(HARM)=0.000 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=66.207 | | 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)=22.488 E(kin)=19.384 temperature=1.125 | | Etotal =25.565 grad(E)=0.119 E(BOND)=23.281 E(ANGL)=14.884 | | E(DIHE)=6.681 E(IMPR)=5.863 E(VDW )=24.000 E(ELEC)=36.480 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14574.456 E(kin)=3049.998 temperature=176.966 | | Etotal =-17624.454 grad(E)=21.340 E(BOND)=1400.801 E(ANGL)=943.463 | | E(DIHE)=2866.887 E(IMPR)=205.687 E(VDW )=1275.038 E(ELEC)=-24392.334 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=65.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.669 E(kin)=38.337 temperature=2.224 | | Etotal =130.913 grad(E)=0.314 E(BOND)=26.964 E(ANGL)=22.196 | | E(DIHE)=6.119 E(IMPR)=10.461 E(VDW )=28.512 E(ELEC)=98.339 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14739.745 E(kin)=3051.479 temperature=177.052 | | Etotal =-17791.224 grad(E)=21.097 E(BOND)=1404.414 E(ANGL)=897.859 | | E(DIHE)=2868.829 E(IMPR)=199.194 E(VDW )=1302.382 E(ELEC)=-24542.223 | | E(HARM)=0.000 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=67.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14725.998 E(kin)=3020.709 temperature=175.267 | | Etotal =-17746.706 grad(E)=21.078 E(BOND)=1378.609 E(ANGL)=931.914 | | E(DIHE)=2867.666 E(IMPR)=199.455 E(VDW )=1274.823 E(ELEC)=-24477.600 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=67.713 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.372 E(kin)=20.075 temperature=1.165 | | Etotal =21.869 grad(E)=0.149 E(BOND)=24.108 E(ANGL)=18.765 | | E(DIHE)=4.135 E(IMPR)=9.133 E(VDW )=24.911 E(ELEC)=29.614 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=3.935 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14624.970 E(kin)=3040.235 temperature=176.400 | | Etotal =-17665.205 grad(E)=21.253 E(BOND)=1393.403 E(ANGL)=939.613 | | E(DIHE)=2867.146 E(IMPR)=203.610 E(VDW )=1274.966 E(ELEC)=-24420.756 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=65.974 | | 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)=149.473 E(kin)=36.122 temperature=2.096 | | Etotal =122.091 grad(E)=0.297 E(BOND)=28.069 E(ANGL)=21.805 | | E(DIHE)=5.550 E(IMPR)=10.459 E(VDW )=27.364 E(ELEC)=91.406 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14774.601 E(kin)=3013.117 temperature=174.826 | | Etotal =-17787.718 grad(E)=20.923 E(BOND)=1409.417 E(ANGL)=910.107 | | E(DIHE)=2868.583 E(IMPR)=203.021 E(VDW )=1347.476 E(ELEC)=-24605.369 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=70.871 | | 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)=-14757.835 E(kin)=3018.952 temperature=175.165 | | Etotal =-17776.787 grad(E)=21.025 E(BOND)=1382.631 E(ANGL)=915.120 | | E(DIHE)=2872.205 E(IMPR)=198.455 E(VDW )=1343.284 E(ELEC)=-24566.265 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=65.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.319 E(kin)=17.109 temperature=0.993 | | Etotal =19.628 grad(E)=0.156 E(BOND)=22.134 E(ANGL)=9.172 | | E(DIHE)=3.646 E(IMPR)=5.937 E(VDW )=19.641 E(ELEC)=30.289 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14658.186 E(kin)=3034.914 temperature=176.091 | | Etotal =-17693.100 grad(E)=21.196 E(BOND)=1390.710 E(ANGL)=933.490 | | E(DIHE)=2868.411 E(IMPR)=202.321 E(VDW )=1292.046 E(ELEC)=-24457.133 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=65.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.750 E(kin)=33.715 temperature=1.956 | | Etotal =116.664 grad(E)=0.286 E(BOND)=27.113 E(ANGL)=22.139 | | E(DIHE)=5.588 E(IMPR)=9.790 E(VDW )=39.156 E(ELEC)=102.301 | | E(HARM)=0.000 E(CDIH)=2.185 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.01643 -0.01066 0.01160 ang. mom. [amu A/ps] : -60836.38818 7617.67235 -48269.31653 kin. ener. [Kcal/mol] : 0.17900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15166.038 E(kin)=2591.131 temperature=150.342 | | Etotal =-17757.169 grad(E)=21.068 E(BOND)=1399.069 E(ANGL)=942.890 | | E(DIHE)=2868.583 E(IMPR)=211.136 E(VDW )=1347.476 E(ELEC)=-24605.369 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=70.871 | | 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 777507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15623.339 E(kin)=2614.683 temperature=151.709 | | Etotal =-18238.023 grad(E)=19.412 E(BOND)=1314.547 E(ANGL)=816.583 | | E(DIHE)=2862.357 E(IMPR)=177.059 E(VDW )=1344.591 E(ELEC)=-24826.659 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=63.382 | | 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)=-15444.907 E(kin)=2640.953 temperature=153.233 | | Etotal =-18085.859 grad(E)=19.838 E(BOND)=1308.134 E(ANGL)=844.064 | | E(DIHE)=2870.305 E(IMPR)=184.070 E(VDW )=1329.949 E(ELEC)=-24699.332 | | E(HARM)=0.000 E(CDIH)=10.943 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 50 steps ----------------------- | E(kin)+E(total)=134.301 E(kin)=31.906 temperature=1.851 | | Etotal =114.835 grad(E)=0.307 E(BOND)=33.848 E(ANGL)=29.594 | | E(DIHE)=5.790 E(IMPR)=7.823 E(VDW )=13.440 E(ELEC)=62.936 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=1.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15735.127 E(kin)=2607.310 temperature=151.281 | | Etotal =-18342.437 grad(E)=19.075 E(BOND)=1317.125 E(ANGL)=788.231 | | E(DIHE)=2863.817 E(IMPR)=187.466 E(VDW )=1408.854 E(ELEC)=-24987.921 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=69.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15676.828 E(kin)=2598.148 temperature=150.749 | | Etotal =-18274.976 grad(E)=19.432 E(BOND)=1297.539 E(ANGL)=822.425 | | E(DIHE)=2863.399 E(IMPR)=177.263 E(VDW )=1394.798 E(ELEC)=-24908.616 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=68.603 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.678 E(kin)=20.808 temperature=1.207 | | Etotal =37.770 grad(E)=0.221 E(BOND)=37.390 E(ANGL)=18.687 | | E(DIHE)=2.341 E(IMPR)=5.593 E(VDW )=16.865 E(ELEC)=51.306 | | E(HARM)=0.000 E(CDIH)=1.470 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15560.867 E(kin)=2619.550 temperature=151.991 | | Etotal =-18180.418 grad(E)=19.635 E(BOND)=1302.837 E(ANGL)=833.244 | | E(DIHE)=2866.852 E(IMPR)=180.666 E(VDW )=1362.374 E(ELEC)=-24803.974 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=67.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.446 E(kin)=34.402 temperature=1.996 | | Etotal =127.468 grad(E)=0.336 E(BOND)=36.054 E(ANGL)=27.010 | | E(DIHE)=5.606 E(IMPR)=7.605 E(VDW )=35.831 E(ELEC)=119.359 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.698 | | 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 778656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15742.106 E(kin)=2593.123 temperature=150.458 | | Etotal =-18335.229 grad(E)=19.429 E(BOND)=1326.164 E(ANGL)=822.490 | | E(DIHE)=2858.350 E(IMPR)=173.141 E(VDW )=1447.927 E(ELEC)=-25032.606 | | E(HARM)=0.000 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=57.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15721.833 E(kin)=2586.788 temperature=150.090 | | Etotal =-18308.621 grad(E)=19.360 E(BOND)=1290.227 E(ANGL)=817.963 | | E(DIHE)=2861.806 E(IMPR)=178.272 E(VDW )=1417.606 E(ELEC)=-24952.676 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=66.970 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.024 E(kin)=21.031 temperature=1.220 | | Etotal =24.652 grad(E)=0.220 E(BOND)=33.977 E(ANGL)=17.781 | | E(DIHE)=5.353 E(IMPR)=6.472 E(VDW )=13.150 E(ELEC)=36.262 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15614.522 E(kin)=2608.630 temperature=151.357 | | Etotal =-18223.152 grad(E)=19.544 E(BOND)=1298.633 E(ANGL)=828.151 | | E(DIHE)=2865.170 E(IMPR)=179.868 E(VDW )=1380.784 E(ELEC)=-24853.541 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=67.193 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.246 E(kin)=34.278 temperature=1.989 | | Etotal =121.191 grad(E)=0.329 E(BOND)=35.871 E(ANGL)=25.370 | | E(DIHE)=6.014 E(IMPR)=7.334 E(VDW )=39.893 E(ELEC)=121.860 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=3.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15711.657 E(kin)=2587.387 temperature=150.125 | | Etotal =-18299.044 grad(E)=19.530 E(BOND)=1340.134 E(ANGL)=824.260 | | E(DIHE)=2851.655 E(IMPR)=186.369 E(VDW )=1368.168 E(ELEC)=-24953.977 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=71.404 | | 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)=-15730.415 E(kin)=2581.308 temperature=149.772 | | Etotal =-18311.724 grad(E)=19.340 E(BOND)=1285.000 E(ANGL)=814.979 | | E(DIHE)=2857.735 E(IMPR)=180.362 E(VDW )=1414.245 E(ELEC)=-24942.170 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=66.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.685 E(kin)=19.389 temperature=1.125 | | Etotal =24.473 grad(E)=0.171 E(BOND)=35.348 E(ANGL)=14.362 | | E(DIHE)=4.458 E(IMPR)=5.108 E(VDW )=24.761 E(ELEC)=43.775 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15643.496 E(kin)=2601.799 temperature=150.961 | | Etotal =-18245.295 grad(E)=19.493 E(BOND)=1295.225 E(ANGL)=824.858 | | E(DIHE)=2863.311 E(IMPR)=179.992 E(VDW )=1389.150 E(ELEC)=-24875.698 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=67.097 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.685 E(kin)=33.394 temperature=1.938 | | Etotal =112.410 grad(E)=0.310 E(BOND)=36.225 E(ANGL)=23.808 | | E(DIHE)=6.516 E(IMPR)=6.849 E(VDW )=39.456 E(ELEC)=114.409 | | E(HARM)=0.000 E(CDIH)=1.542 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.03569 -0.00929 -0.02804 ang. mom. [amu A/ps] : -17798.21981 -57132.14909 -14109.82449 kin. ener. [Kcal/mol] : 0.74148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16098.143 E(kin)=2163.540 temperature=125.532 | | Etotal =-18261.684 grad(E)=19.729 E(BOND)=1340.134 E(ANGL)=855.041 | | E(DIHE)=2851.655 E(IMPR)=192.948 E(VDW )=1368.168 E(ELEC)=-24953.977 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=71.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16590.875 E(kin)=2153.975 temperature=124.977 | | Etotal =-18744.850 grad(E)=18.302 E(BOND)=1263.627 E(ANGL)=729.395 | | E(DIHE)=2862.479 E(IMPR)=174.785 E(VDW )=1398.500 E(ELEC)=-25247.293 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=61.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16405.554 E(kin)=2214.243 temperature=128.474 | | Etotal =-18619.797 grad(E)=18.457 E(BOND)=1205.095 E(ANGL)=755.599 | | E(DIHE)=2853.517 E(IMPR)=172.155 E(VDW )=1359.818 E(ELEC)=-25047.528 | | E(HARM)=0.000 E(CDIH)=11.495 E(NCS )=0.000 E(NOE )=70.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.466 E(kin)=33.500 temperature=1.944 | | Etotal =127.230 grad(E)=0.369 E(BOND)=34.228 E(ANGL)=28.733 | | E(DIHE)=3.744 E(IMPR)=8.065 E(VDW )=37.477 E(ELEC)=114.287 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16661.746 E(kin)=2157.250 temperature=125.167 | | Etotal =-18818.996 grad(E)=17.973 E(BOND)=1222.092 E(ANGL)=719.830 | | E(DIHE)=2856.516 E(IMPR)=165.218 E(VDW )=1512.816 E(ELEC)=-25374.666 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=69.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16620.795 E(kin)=2162.730 temperature=125.485 | | Etotal =-18783.526 grad(E)=18.014 E(BOND)=1187.979 E(ANGL)=720.836 | | E(DIHE)=2863.760 E(IMPR)=166.818 E(VDW )=1450.628 E(ELEC)=-25248.285 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=64.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.494 E(kin)=14.621 temperature=0.848 | | Etotal =24.551 grad(E)=0.185 E(BOND)=37.468 E(ANGL)=12.527 | | E(DIHE)=3.280 E(IMPR)=5.651 E(VDW )=33.433 E(ELEC)=65.608 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16513.175 E(kin)=2188.487 temperature=126.980 | | Etotal =-18701.662 grad(E)=18.236 E(BOND)=1196.537 E(ANGL)=738.217 | | E(DIHE)=2858.639 E(IMPR)=169.486 E(VDW )=1405.223 E(ELEC)=-25147.906 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=67.070 | | 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)=152.280 E(kin)=36.488 temperature=2.117 | | Etotal =122.869 grad(E)=0.367 E(BOND)=36.891 E(ANGL)=28.167 | | E(DIHE)=6.214 E(IMPR)=7.457 E(VDW )=57.643 E(ELEC)=136.963 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=4.839 | | 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 781286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16628.268 E(kin)=2168.102 temperature=125.797 | | Etotal =-18796.370 grad(E)=17.780 E(BOND)=1187.693 E(ANGL)=710.771 | | E(DIHE)=2849.757 E(IMPR)=167.715 E(VDW )=1550.987 E(ELEC)=-25340.978 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=67.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16658.894 E(kin)=2149.815 temperature=124.736 | | Etotal =-18808.709 grad(E)=17.952 E(BOND)=1192.464 E(ANGL)=717.691 | | E(DIHE)=2856.965 E(IMPR)=161.642 E(VDW )=1527.764 E(ELEC)=-25343.907 | | E(HARM)=0.000 E(CDIH)=10.124 E(NCS )=0.000 E(NOE )=68.548 | | 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)=16.392 E(kin)=17.255 temperature=1.001 | | Etotal =25.701 grad(E)=0.180 E(BOND)=37.133 E(ANGL)=14.121 | | E(DIHE)=4.151 E(IMPR)=5.038 E(VDW )=18.896 E(ELEC)=31.483 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=1.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16561.748 E(kin)=2175.596 temperature=126.232 | | Etotal =-18737.344 grad(E)=18.141 E(BOND)=1195.179 E(ANGL)=731.375 | | E(DIHE)=2858.081 E(IMPR)=166.871 E(VDW )=1446.070 E(ELEC)=-25213.240 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=67.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.365 E(kin)=36.320 temperature=2.107 | | Etotal =113.275 grad(E)=0.344 E(BOND)=37.022 E(ANGL)=26.249 | | E(DIHE)=5.667 E(IMPR)=7.695 E(VDW )=75.307 E(ELEC)=146.196 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16635.894 E(kin)=2141.610 temperature=124.260 | | Etotal =-18777.504 grad(E)=18.257 E(BOND)=1201.799 E(ANGL)=745.419 | | E(DIHE)=2854.452 E(IMPR)=159.870 E(VDW )=1490.943 E(ELEC)=-25306.182 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=66.721 | | 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)=-16643.947 E(kin)=2155.586 temperature=125.071 | | Etotal =-18799.533 grad(E)=18.003 E(BOND)=1185.969 E(ANGL)=726.767 | | E(DIHE)=2855.806 E(IMPR)=166.022 E(VDW )=1513.177 E(ELEC)=-25324.977 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=67.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.549 E(kin)=16.155 temperature=0.937 | | Etotal =17.317 grad(E)=0.175 E(BOND)=37.172 E(ANGL)=13.111 | | E(DIHE)=2.808 E(IMPR)=6.108 E(VDW )=12.920 E(ELEC)=31.132 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=1.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16582.298 E(kin)=2170.594 temperature=125.942 | | Etotal =-18752.891 grad(E)=18.107 E(BOND)=1192.877 E(ANGL)=730.223 | | E(DIHE)=2857.512 E(IMPR)=166.659 E(VDW )=1462.847 E(ELEC)=-25241.174 | | E(HARM)=0.000 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=67.492 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.415 E(kin)=33.611 temperature=1.950 | | Etotal =102.096 grad(E)=0.316 E(BOND)=37.273 E(ANGL)=23.743 | | E(DIHE)=5.199 E(IMPR)=7.340 E(VDW )=71.690 E(ELEC)=136.430 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.03395 -0.00777 0.01409 ang. mom. [amu A/ps] : 76316.15045 -28051.57263 -18533.60311 kin. ener. [Kcal/mol] : 0.48764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17024.643 E(kin)=1728.750 temperature=100.305 | | Etotal =-18753.393 grad(E)=18.381 E(BOND)=1201.799 E(ANGL)=769.530 | | E(DIHE)=2854.452 E(IMPR)=159.870 E(VDW )=1490.943 E(ELEC)=-25306.182 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=66.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17543.134 E(kin)=1737.192 temperature=100.795 | | Etotal =-19280.326 grad(E)=16.418 E(BOND)=1107.830 E(ANGL)=629.039 | | E(DIHE)=2850.990 E(IMPR)=145.267 E(VDW )=1514.838 E(ELEC)=-25602.923 | | E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=64.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17348.378 E(kin)=1786.550 temperature=103.659 | | Etotal =-19134.929 grad(E)=16.716 E(BOND)=1117.794 E(ANGL)=648.806 | | E(DIHE)=2850.310 E(IMPR)=149.049 E(VDW )=1486.704 E(ELEC)=-25462.430 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=66.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.582 E(kin)=35.049 temperature=2.034 | | Etotal =135.766 grad(E)=0.467 E(BOND)=24.999 E(ANGL)=29.254 | | E(DIHE)=3.230 E(IMPR)=5.252 E(VDW )=13.183 E(ELEC)=103.109 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17594.211 E(kin)=1730.890 temperature=100.429 | | Etotal =-19325.101 grad(E)=15.926 E(BOND)=1117.184 E(ANGL)=617.582 | | E(DIHE)=2861.389 E(IMPR)=139.692 E(VDW )=1574.710 E(ELEC)=-25711.269 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=66.263 | | 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)=-17583.432 E(kin)=1729.015 temperature=100.321 | | Etotal =-19312.448 grad(E)=16.193 E(BOND)=1095.167 E(ANGL)=621.293 | | E(DIHE)=2854.877 E(IMPR)=144.269 E(VDW )=1563.396 E(ELEC)=-25666.488 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=65.617 | | 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)=14.780 E(kin)=13.795 temperature=0.800 | | Etotal =16.317 grad(E)=0.208 E(BOND)=19.634 E(ANGL)=15.982 | | E(DIHE)=3.629 E(IMPR)=4.823 E(VDW )=19.053 E(ELEC)=35.145 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=2.297 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17465.905 E(kin)=1757.783 temperature=101.990 | | Etotal =-19223.688 grad(E)=16.455 E(BOND)=1106.480 E(ANGL)=635.049 | | E(DIHE)=2852.594 E(IMPR)=146.659 E(VDW )=1525.050 E(ELEC)=-25564.459 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=66.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.753 E(kin)=39.204 temperature=2.275 | | Etotal =131.254 grad(E)=0.446 E(BOND)=25.163 E(ANGL)=27.292 | | E(DIHE)=4.125 E(IMPR)=5.580 E(VDW )=41.699 E(ELEC)=127.841 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17610.382 E(kin)=1739.120 temperature=100.907 | | Etotal =-19349.502 grad(E)=16.024 E(BOND)=1099.825 E(ANGL)=615.520 | | E(DIHE)=2857.788 E(IMPR)=134.365 E(VDW )=1528.573 E(ELEC)=-25661.094 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=64.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17607.421 E(kin)=1725.809 temperature=100.135 | | Etotal =-19333.230 grad(E)=16.150 E(BOND)=1089.870 E(ANGL)=616.413 | | E(DIHE)=2855.424 E(IMPR)=143.056 E(VDW )=1552.399 E(ELEC)=-25665.706 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=66.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.103 E(kin)=11.653 temperature=0.676 | | Etotal =12.607 grad(E)=0.161 E(BOND)=17.877 E(ANGL)=13.146 | | E(DIHE)=2.917 E(IMPR)=5.650 E(VDW )=16.258 E(ELEC)=23.860 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17513.077 E(kin)=1747.125 temperature=101.371 | | Etotal =-19260.202 grad(E)=16.353 E(BOND)=1100.943 E(ANGL)=628.837 | | E(DIHE)=2853.537 E(IMPR)=145.458 E(VDW )=1534.167 E(ELEC)=-25598.208 | | E(HARM)=0.000 E(CDIH)=8.776 E(NCS )=0.000 E(NOE )=66.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.479 E(kin)=36.015 temperature=2.090 | | Etotal =119.183 grad(E)=0.402 E(BOND)=24.289 E(ANGL)=25.127 | | E(DIHE)=3.995 E(IMPR)=5.855 E(VDW )=37.597 E(ELEC)=115.600 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17603.393 E(kin)=1724.797 temperature=100.076 | | Etotal =-19328.190 grad(E)=16.300 E(BOND)=1109.444 E(ANGL)=624.177 | | E(DIHE)=2855.580 E(IMPR)=150.779 E(VDW )=1501.561 E(ELEC)=-25645.058 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=66.893 | | 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)=-17601.644 E(kin)=1722.670 temperature=99.952 | | Etotal =-19324.314 grad(E)=16.175 E(BOND)=1091.500 E(ANGL)=623.174 | | E(DIHE)=2855.153 E(IMPR)=138.458 E(VDW )=1498.913 E(ELEC)=-25604.999 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=64.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.379 E(kin)=8.737 temperature=0.507 | | Etotal =9.250 grad(E)=0.109 E(BOND)=20.037 E(ANGL)=11.641 | | E(DIHE)=4.622 E(IMPR)=5.818 E(VDW )=21.822 E(ELEC)=28.881 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17535.219 E(kin)=1741.011 temperature=101.017 | | Etotal =-19276.230 grad(E)=16.308 E(BOND)=1098.583 E(ANGL)=627.421 | | E(DIHE)=2853.941 E(IMPR)=143.708 E(VDW )=1525.353 E(ELEC)=-25599.906 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=65.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.041 E(kin)=33.227 temperature=1.928 | | Etotal =106.984 grad(E)=0.361 E(BOND)=23.655 E(ANGL)=22.658 | | E(DIHE)=4.219 E(IMPR)=6.585 E(VDW )=37.580 E(ELEC)=101.191 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.731 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.02891 -0.00252 -0.01579 ang. mom. [amu A/ps] : 44958.79432 -10076.03859 95535.32646 kin. ener. [Kcal/mol] : 0.37705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18051.321 E(kin)=1276.868 temperature=74.086 | | Etotal =-19328.190 grad(E)=16.300 E(BOND)=1109.444 E(ANGL)=624.177 | | E(DIHE)=2855.580 E(IMPR)=150.779 E(VDW )=1501.561 E(ELEC)=-25645.058 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=66.893 | | 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 783819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18489.432 E(kin)=1328.208 temperature=77.065 | | Etotal =-19817.640 grad(E)=14.038 E(BOND)=999.660 E(ANGL)=537.241 | | E(DIHE)=2845.141 E(IMPR)=128.105 E(VDW )=1590.113 E(ELEC)=-25989.435 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=62.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18324.634 E(kin)=1346.496 temperature=78.126 | | Etotal =-19671.131 grad(E)=14.587 E(BOND)=1010.699 E(ANGL)=560.316 | | E(DIHE)=2849.243 E(IMPR)=126.665 E(VDW )=1526.953 E(ELEC)=-25817.613 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=63.694 | | 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)=134.407 E(kin)=30.513 temperature=1.770 | | Etotal =113.244 grad(E)=0.435 E(BOND)=22.943 E(ANGL)=19.854 | | E(DIHE)=6.036 E(IMPR)=5.014 E(VDW )=33.414 E(ELEC)=103.621 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=1.809 | | 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 784264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18568.617 E(kin)=1306.340 temperature=75.796 | | Etotal =-19874.957 grad(E)=13.856 E(BOND)=1013.935 E(ANGL)=513.338 | | E(DIHE)=2854.145 E(IMPR)=121.115 E(VDW )=1657.008 E(ELEC)=-26107.311 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=64.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18540.540 E(kin)=1301.654 temperature=75.524 | | Etotal =-19842.194 grad(E)=14.042 E(BOND)=993.819 E(ANGL)=526.782 | | E(DIHE)=2847.068 E(IMPR)=121.048 E(VDW )=1651.156 E(ELEC)=-26054.654 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=64.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.104 E(kin)=12.312 temperature=0.714 | | Etotal =19.018 grad(E)=0.197 E(BOND)=17.233 E(ANGL)=10.529 | | E(DIHE)=4.150 E(IMPR)=3.316 E(VDW )=30.045 E(ELEC)=42.651 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=3.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18432.587 E(kin)=1324.075 temperature=76.825 | | Etotal =-19756.662 grad(E)=14.315 E(BOND)=1002.259 E(ANGL)=543.549 | | E(DIHE)=2848.155 E(IMPR)=123.857 E(VDW )=1589.054 E(ELEC)=-25936.133 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=64.132 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.461 E(kin)=32.311 temperature=1.875 | | Etotal =117.935 grad(E)=0.434 E(BOND)=21.975 E(ANGL)=23.101 | | E(DIHE)=5.293 E(IMPR)=5.095 E(VDW )=69.758 E(ELEC)=142.567 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18589.809 E(kin)=1307.282 temperature=75.851 | | Etotal =-19897.091 grad(E)=13.766 E(BOND)=1005.143 E(ANGL)=527.516 | | E(DIHE)=2845.680 E(IMPR)=118.740 E(VDW )=1586.970 E(ELEC)=-26052.833 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=61.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18574.837 E(kin)=1295.320 temperature=75.157 | | Etotal =-19870.157 grad(E)=13.939 E(BOND)=990.000 E(ANGL)=524.661 | | E(DIHE)=2852.658 E(IMPR)=120.078 E(VDW )=1657.329 E(ELEC)=-26086.355 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=63.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.928 E(kin)=15.068 temperature=0.874 | | Etotal =16.480 grad(E)=0.207 E(BOND)=18.810 E(ANGL)=10.629 | | E(DIHE)=3.684 E(IMPR)=3.633 E(VDW )=35.870 E(ELEC)=35.501 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18480.004 E(kin)=1314.490 temperature=76.269 | | Etotal =-19794.494 grad(E)=14.190 E(BOND)=998.172 E(ANGL)=537.253 | | E(DIHE)=2849.656 E(IMPR)=122.597 E(VDW )=1611.812 E(ELEC)=-25986.207 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=63.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.724 E(kin)=30.910 temperature=1.793 | | Etotal =110.569 grad(E)=0.414 E(BOND)=21.755 E(ANGL)=21.742 | | E(DIHE)=5.263 E(IMPR)=4.988 E(VDW )=68.621 E(ELEC)=137.787 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18547.326 E(kin)=1293.796 temperature=75.068 | | Etotal =-19841.122 grad(E)=14.131 E(BOND)=1012.015 E(ANGL)=535.412 | | E(DIHE)=2844.807 E(IMPR)=118.587 E(VDW )=1639.325 E(ELEC)=-26063.537 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=62.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18565.183 E(kin)=1287.355 temperature=74.695 | | Etotal =-19852.538 grad(E)=13.969 E(BOND)=990.485 E(ANGL)=526.265 | | E(DIHE)=2845.156 E(IMPR)=120.754 E(VDW )=1616.932 E(ELEC)=-26022.686 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=63.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.301 E(kin)=8.989 temperature=0.522 | | Etotal =15.664 grad(E)=0.131 E(BOND)=16.730 E(ANGL)=11.335 | | E(DIHE)=3.753 E(IMPR)=3.113 E(VDW )=21.773 E(ELEC)=21.206 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18501.299 E(kin)=1307.706 temperature=75.875 | | Etotal =-19809.005 grad(E)=14.134 E(BOND)=996.250 E(ANGL)=534.506 | | E(DIHE)=2848.531 E(IMPR)=122.136 E(VDW )=1613.092 E(ELEC)=-25995.327 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=63.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.429 E(kin)=29.578 temperature=1.716 | | Etotal =99.308 grad(E)=0.377 E(BOND)=20.881 E(ANGL)=20.231 | | E(DIHE)=5.300 E(IMPR)=4.660 E(VDW )=60.457 E(ELEC)=120.834 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=2.726 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : -0.01516 0.00571 -0.00922 ang. mom. [amu A/ps] : 7460.79953 -7172.00981 -35004.09065 kin. ener. [Kcal/mol] : 0.12009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18971.629 E(kin)=869.493 temperature=50.450 | | Etotal =-19841.122 grad(E)=14.131 E(BOND)=1012.015 E(ANGL)=535.412 | | E(DIHE)=2844.807 E(IMPR)=118.587 E(VDW )=1639.325 E(ELEC)=-26063.537 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=62.205 | | 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 787360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19448.989 E(kin)=887.517 temperature=51.495 | | Etotal =-20336.506 grad(E)=11.548 E(BOND)=899.696 E(ANGL)=425.765 | | E(DIHE)=2845.336 E(IMPR)=98.477 E(VDW )=1645.058 E(ELEC)=-26320.357 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=59.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19274.191 E(kin)=919.910 temperature=53.375 | | Etotal =-20194.101 grad(E)=12.019 E(BOND)=902.839 E(ANGL)=447.889 | | E(DIHE)=2841.967 E(IMPR)=105.603 E(VDW )=1624.079 E(ELEC)=-26186.946 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=63.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.369 E(kin)=31.471 temperature=1.826 | | Etotal =116.508 grad(E)=0.524 E(BOND)=31.375 E(ANGL)=21.546 | | E(DIHE)=3.756 E(IMPR)=4.659 E(VDW )=11.512 E(ELEC)=77.718 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19510.030 E(kin)=863.048 temperature=50.076 | | Etotal =-20373.078 grad(E)=11.171 E(BOND)=905.549 E(ANGL)=414.950 | | E(DIHE)=2848.486 E(IMPR)=92.879 E(VDW )=1695.255 E(ELEC)=-26398.542 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=62.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19489.375 E(kin)=868.181 temperature=50.373 | | Etotal =-20357.557 grad(E)=11.351 E(BOND)=881.706 E(ANGL)=427.591 | | E(DIHE)=2848.570 E(IMPR)=95.490 E(VDW )=1704.692 E(ELEC)=-26383.894 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=61.040 | | 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)=14.592 E(kin)=11.706 temperature=0.679 | | Etotal =15.287 grad(E)=0.198 E(BOND)=24.592 E(ANGL)=7.976 | | E(DIHE)=3.839 E(IMPR)=2.715 E(VDW )=25.898 E(ELEC)=40.733 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.052 | | 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)=-19381.783 E(kin)=894.046 temperature=51.874 | | Etotal =-20275.829 grad(E)=11.685 E(BOND)=892.273 E(ANGL)=437.740 | | E(DIHE)=2845.269 E(IMPR)=100.547 E(VDW )=1664.386 E(ELEC)=-26285.420 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=62.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.706 E(kin)=35.110 temperature=2.037 | | Etotal =116.548 grad(E)=0.518 E(BOND)=30.104 E(ANGL)=19.155 | | E(DIHE)=5.032 E(IMPR)=6.333 E(VDW )=45.014 E(ELEC)=116.390 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19511.959 E(kin)=865.693 temperature=50.229 | | Etotal =-20377.652 grad(E)=11.291 E(BOND)=908.154 E(ANGL)=429.802 | | E(DIHE)=2840.048 E(IMPR)=94.393 E(VDW )=1665.323 E(ELEC)=-26386.582 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=61.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19512.525 E(kin)=862.375 temperature=50.037 | | Etotal =-20374.900 grad(E)=11.282 E(BOND)=878.788 E(ANGL)=425.007 | | E(DIHE)=2841.707 E(IMPR)=97.977 E(VDW )=1687.453 E(ELEC)=-26374.721 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=61.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.999 E(kin)=8.405 temperature=0.488 | | Etotal =8.263 grad(E)=0.145 E(BOND)=21.448 E(ANGL)=8.448 | | E(DIHE)=3.538 E(IMPR)=3.672 E(VDW )=16.392 E(ELEC)=28.144 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19425.364 E(kin)=883.489 temperature=51.262 | | Etotal =-20308.852 grad(E)=11.551 E(BOND)=887.778 E(ANGL)=433.496 | | E(DIHE)=2844.081 E(IMPR)=99.690 E(VDW )=1672.075 E(ELEC)=-26315.187 | | E(HARM)=0.000 E(CDIH)=7.328 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.442 E(kin)=32.684 temperature=1.896 | | Etotal =106.110 grad(E)=0.471 E(BOND)=28.247 E(ANGL)=17.448 | | E(DIHE)=4.886 E(IMPR)=5.718 E(VDW )=39.480 E(ELEC)=105.201 | | E(HARM)=0.000 E(CDIH)=0.906 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 | ------------------------------------------------------------------------------- NBONDS: found 789614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19484.639 E(kin)=846.203 temperature=49.098 | | Etotal =-20330.842 grad(E)=11.664 E(BOND)=928.917 E(ANGL)=449.474 | | E(DIHE)=2839.341 E(IMPR)=104.869 E(VDW )=1684.228 E(ELEC)=-26408.441 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=60.665 | | 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)=-19493.503 E(kin)=858.233 temperature=49.796 | | Etotal =-20351.737 grad(E)=11.355 E(BOND)=881.338 E(ANGL)=434.247 | | E(DIHE)=2839.223 E(IMPR)=97.167 E(VDW )=1685.657 E(ELEC)=-26359.490 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=61.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.586 E(kin)=8.504 temperature=0.493 | | Etotal =10.380 grad(E)=0.174 E(BOND)=23.764 E(ANGL)=7.611 | | E(DIHE)=2.386 E(IMPR)=3.536 E(VDW )=7.936 E(ELEC)=23.864 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19442.399 E(kin)=877.175 temperature=50.895 | | Etotal =-20319.574 grad(E)=11.502 E(BOND)=886.168 E(ANGL)=433.684 | | E(DIHE)=2842.867 E(IMPR)=99.059 E(VDW )=1675.470 E(ELEC)=-26326.263 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=61.829 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.026 E(kin)=30.641 temperature=1.778 | | Etotal =93.895 grad(E)=0.426 E(BOND)=27.338 E(ANGL)=15.586 | | E(DIHE)=4.874 E(IMPR)=5.371 E(VDW )=34.919 E(ELEC)=93.866 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 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: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 SELRPN: 979 atoms have been selected out of 5782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 SELRPN: 5782 atoms have been selected out of 5782 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: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 SELRPN: 10 atoms have been selected out of 5782 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: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 SELRPN: 7 atoms have been selected out of 5782 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 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 SELRPN: 12 atoms have been selected out of 5782 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: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 SELRPN: 5 atoms have been selected out of 5782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 119 atoms have been selected out of 5782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 SELRPN: 124 atoms have been selected out of 5782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5782 atoms have been selected out of 5782 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= 17346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.01265 -0.00440 0.01314 ang. mom. [amu A/ps] : 49076.07312 -13927.18799 8877.46016 kin. ener. [Kcal/mol] : 0.12156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19898.652 E(kin)=432.191 temperature=25.076 | | Etotal =-20330.842 grad(E)=11.664 E(BOND)=928.917 E(ANGL)=449.474 | | E(DIHE)=2839.341 E(IMPR)=104.869 E(VDW )=1684.228 E(ELEC)=-26408.441 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=60.665 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20366.017 E(kin)=450.074 temperature=26.114 | | Etotal =-20816.091 grad(E)=8.111 E(BOND)=808.035 E(ANGL)=344.661 | | E(DIHE)=2832.822 E(IMPR)=74.760 E(VDW )=1705.220 E(ELEC)=-26651.286 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=61.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20199.484 E(kin)=487.865 temperature=28.307 | | Etotal =-20687.349 grad(E)=8.786 E(BOND)=794.176 E(ANGL)=359.515 | | E(DIHE)=2835.843 E(IMPR)=82.490 E(VDW )=1673.001 E(ELEC)=-26500.962 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=60.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.862 E(kin)=33.729 temperature=1.957 | | Etotal =112.987 grad(E)=0.757 E(BOND)=29.353 E(ANGL)=21.172 | | E(DIHE)=2.360 E(IMPR)=5.897 E(VDW )=15.011 E(ELEC)=82.698 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=1.529 | | 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 790464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20424.995 E(kin)=430.451 temperature=24.976 | | Etotal =-20855.446 grad(E)=7.676 E(BOND)=805.047 E(ANGL)=319.058 | | E(DIHE)=2837.304 E(IMPR)=74.280 E(VDW )=1790.982 E(ELEC)=-26751.223 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=61.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20402.019 E(kin)=437.422 temperature=25.380 | | Etotal =-20839.441 grad(E)=7.928 E(BOND)=776.237 E(ANGL)=333.900 | | E(DIHE)=2834.315 E(IMPR)=77.888 E(VDW )=1769.510 E(ELEC)=-26699.301 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=60.388 | | 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)=14.843 E(kin)=9.952 temperature=0.577 | | Etotal =15.809 grad(E)=0.307 E(BOND)=22.523 E(ANGL)=9.296 | | E(DIHE)=1.616 E(IMPR)=2.171 E(VDW )=29.271 E(ELEC)=43.187 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.123 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20300.751 E(kin)=462.644 temperature=26.843 | | Etotal =-20763.395 grad(E)=8.357 E(BOND)=785.206 E(ANGL)=346.708 | | E(DIHE)=2835.079 E(IMPR)=80.189 E(VDW )=1721.255 E(ELEC)=-26600.131 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=60.506 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.936 E(kin)=35.419 temperature=2.055 | | Etotal =110.865 grad(E)=0.720 E(BOND)=27.657 E(ANGL)=20.769 | | E(DIHE)=2.162 E(IMPR)=5.004 E(VDW )=53.569 E(ELEC)=119.108 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20413.772 E(kin)=437.972 temperature=25.412 | | Etotal =-20851.744 grad(E)=7.806 E(BOND)=791.303 E(ANGL)=323.941 | | E(DIHE)=2836.626 E(IMPR)=73.219 E(VDW )=1757.829 E(ELEC)=-26703.534 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=60.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20419.349 E(kin)=429.834 temperature=24.940 | | Etotal =-20849.183 grad(E)=7.856 E(BOND)=774.735 E(ANGL)=332.789 | | E(DIHE)=2836.940 E(IMPR)=75.679 E(VDW )=1774.587 E(ELEC)=-26711.526 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=60.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.649 E(kin)=6.375 temperature=0.370 | | Etotal =7.278 grad(E)=0.167 E(BOND)=22.160 E(ANGL)=6.948 | | E(DIHE)=1.260 E(IMPR)=2.972 E(VDW )=13.931 E(ELEC)=27.728 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=1.223 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20340.284 E(kin)=451.707 temperature=26.209 | | Etotal =-20791.991 grad(E)=8.190 E(BOND)=781.716 E(ANGL)=342.068 | | E(DIHE)=2835.699 E(IMPR)=78.686 E(VDW )=1739.033 E(ELEC)=-26637.263 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=60.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.688 E(kin)=33.001 temperature=1.915 | | Etotal =99.233 grad(E)=0.640 E(BOND)=26.419 E(ANGL)=18.620 | | E(DIHE)=2.101 E(IMPR)=4.915 E(VDW )=51.086 E(ELEC)=111.676 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20375.171 E(kin)=420.075 temperature=24.373 | | Etotal =-20795.246 grad(E)=8.338 E(BOND)=813.217 E(ANGL)=345.291 | | E(DIHE)=2838.190 E(IMPR)=73.658 E(VDW )=1718.484 E(ELEC)=-26653.469 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=61.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20394.336 E(kin)=425.982 temperature=24.716 | | Etotal =-20820.318 grad(E)=7.969 E(BOND)=777.337 E(ANGL)=336.617 | | E(DIHE)=2836.614 E(IMPR)=76.084 E(VDW )=1737.112 E(ELEC)=-26651.357 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=60.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.015 E(kin)=5.160 temperature=0.299 | | Etotal =13.595 grad(E)=0.151 E(BOND)=22.819 E(ANGL)=7.182 | | E(DIHE)=1.663 E(IMPR)=1.942 E(VDW )=11.294 E(ELEC)=27.851 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=0.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20353.797 E(kin)=445.276 temperature=25.836 | | Etotal =-20799.073 grad(E)=8.135 E(BOND)=780.621 E(ANGL)=340.705 | | E(DIHE)=2835.928 E(IMPR)=78.035 E(VDW )=1738.553 E(ELEC)=-26640.787 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=60.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.064 E(kin)=30.782 temperature=1.786 | | Etotal =87.075 grad(E)=0.568 E(BOND)=25.637 E(ANGL)=16.689 | | E(DIHE)=2.040 E(IMPR)=4.509 E(VDW )=44.609 E(ELEC)=97.902 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.77721 8.71087 19.65402 velocity [A/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= 17346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20795.246 grad(E)=8.338 E(BOND)=813.217 E(ANGL)=345.291 | | E(DIHE)=2838.190 E(IMPR)=73.658 E(VDW )=1718.484 E(ELEC)=-26653.469 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=61.212 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20803.462 grad(E)=8.095 E(BOND)=809.183 E(ANGL)=341.632 | | E(DIHE)=2838.208 E(IMPR)=73.077 E(VDW )=1718.377 E(ELEC)=-26653.246 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=61.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20866.467 grad(E)=6.039 E(BOND)=777.172 E(ANGL)=313.990 | | E(DIHE)=2838.417 E(IMPR)=69.024 E(VDW )=1717.492 E(ELEC)=-26651.238 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=61.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20938.180 grad(E)=4.312 E(BOND)=729.409 E(ANGL)=286.935 | | E(DIHE)=2839.425 E(IMPR)=68.648 E(VDW )=1715.830 E(ELEC)=-26645.810 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=60.646 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20964.537 grad(E)=6.128 E(BOND)=700.227 E(ANGL)=278.966 | | E(DIHE)=2838.521 E(IMPR)=77.867 E(VDW )=1713.731 E(ELEC)=-26640.866 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=60.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20967.346 grad(E)=4.565 E(BOND)=705.386 E(ANGL)=280.364 | | E(DIHE)=2838.707 E(IMPR)=68.955 E(VDW )=1714.192 E(ELEC)=-26642.037 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=60.452 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21001.291 grad(E)=2.387 E(BOND)=686.184 E(ANGL)=272.751 | | E(DIHE)=2837.662 E(IMPR)=61.223 E(VDW )=1711.697 E(ELEC)=-26637.749 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=60.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21002.226 grad(E)=2.711 E(BOND)=684.779 E(ANGL)=272.285 | | E(DIHE)=2837.482 E(IMPR)=61.949 E(VDW )=1711.259 E(ELEC)=-26636.911 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=60.246 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21015.063 grad(E)=2.602 E(BOND)=677.317 E(ANGL)=269.576 | | E(DIHE)=2837.526 E(IMPR)=60.444 E(VDW )=1709.344 E(ELEC)=-26635.951 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=60.222 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21015.087 grad(E)=2.718 E(BOND)=677.066 E(ANGL)=269.514 | | E(DIHE)=2837.535 E(IMPR)=60.774 E(VDW )=1709.260 E(ELEC)=-26635.907 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=60.222 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21027.915 grad(E)=2.819 E(BOND)=669.447 E(ANGL)=266.809 | | E(DIHE)=2837.763 E(IMPR)=60.883 E(VDW )=1706.459 E(ELEC)=-26635.852 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=60.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21027.915 grad(E)=2.812 E(BOND)=669.459 E(ANGL)=266.812 | | E(DIHE)=2837.763 E(IMPR)=60.862 E(VDW )=1706.466 E(ELEC)=-26635.853 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=60.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21044.609 grad(E)=1.777 E(BOND)=664.284 E(ANGL)=264.109 | | E(DIHE)=2837.473 E(IMPR)=56.978 E(VDW )=1702.919 E(ELEC)=-26637.106 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=60.315 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21046.278 grad(E)=2.235 E(BOND)=663.667 E(ANGL)=263.956 | | E(DIHE)=2837.428 E(IMPR)=57.977 E(VDW )=1701.503 E(ELEC)=-26637.637 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=60.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21059.632 grad(E)=2.144 E(BOND)=661.824 E(ANGL)=261.329 | | E(DIHE)=2836.647 E(IMPR)=58.212 E(VDW )=1697.770 E(ELEC)=-26642.391 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=60.430 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21059.946 grad(E)=2.494 E(BOND)=662.115 E(ANGL)=261.231 | | E(DIHE)=2836.529 E(IMPR)=59.238 E(VDW )=1697.150 E(ELEC)=-26643.232 | | E(HARM)=0.000 E(CDIH)=6.575 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21073.031 grad(E)=2.737 E(BOND)=665.761 E(ANGL)=258.951 | | E(DIHE)=2836.070 E(IMPR)=59.672 E(VDW )=1692.762 E(ELEC)=-26653.152 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=60.586 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21073.055 grad(E)=2.623 E(BOND)=665.495 E(ANGL)=258.972 | | E(DIHE)=2836.085 E(IMPR)=59.305 E(VDW )=1692.928 E(ELEC)=-26652.747 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=60.578 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21088.949 grad(E)=2.069 E(BOND)=670.048 E(ANGL)=257.058 | | E(DIHE)=2835.849 E(IMPR)=58.344 E(VDW )=1689.030 E(ELEC)=-26666.041 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=60.807 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21089.698 grad(E)=2.528 E(BOND)=672.214 E(ANGL)=257.269 | | E(DIHE)=2835.817 E(IMPR)=59.727 E(VDW )=1688.113 E(ELEC)=-26669.605 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=60.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21097.098 grad(E)=4.077 E(BOND)=680.086 E(ANGL)=256.540 | | E(DIHE)=2835.550 E(IMPR)=65.377 E(VDW )=1684.704 E(ELEC)=-26686.661 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=61.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21099.860 grad(E)=2.538 E(BOND)=676.378 E(ANGL)=256.292 | | E(DIHE)=2835.624 E(IMPR)=59.837 E(VDW )=1685.736 E(ELEC)=-26680.830 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=61.147 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21110.700 grad(E)=1.606 E(BOND)=680.780 E(ANGL)=254.770 | | E(DIHE)=2835.304 E(IMPR)=57.862 E(VDW )=1684.023 E(ELEC)=-26691.073 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=61.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21110.748 grad(E)=1.710 E(BOND)=681.315 E(ANGL)=254.766 | | E(DIHE)=2835.286 E(IMPR)=58.085 E(VDW )=1683.924 E(ELEC)=-26691.801 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=61.432 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21116.810 grad(E)=1.503 E(BOND)=680.934 E(ANGL)=253.373 | | E(DIHE)=2835.063 E(IMPR)=57.360 E(VDW )=1683.398 E(ELEC)=-26694.560 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=61.426 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21117.136 grad(E)=1.877 E(BOND)=681.174 E(ANGL)=253.174 | | E(DIHE)=2835.009 E(IMPR)=57.985 E(VDW )=1683.275 E(ELEC)=-26695.363 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=61.426 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21122.818 grad(E)=2.054 E(BOND)=680.090 E(ANGL)=252.163 | | E(DIHE)=2834.769 E(IMPR)=58.200 E(VDW )=1682.854 E(ELEC)=-26698.208 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=61.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21122.888 grad(E)=1.840 E(BOND)=680.085 E(ANGL)=252.192 | | E(DIHE)=2834.791 E(IMPR)=57.748 E(VDW )=1682.882 E(ELEC)=-26697.926 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=61.296 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21131.036 grad(E)=1.260 E(BOND)=677.664 E(ANGL)=251.184 | | E(DIHE)=2834.681 E(IMPR)=56.809 E(VDW )=1682.450 E(ELEC)=-26700.931 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=61.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21133.382 grad(E)=1.730 E(BOND)=676.981 E(ANGL)=251.352 | | E(DIHE)=2834.644 E(IMPR)=58.029 E(VDW )=1682.272 E(ELEC)=-26703.613 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=60.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21142.843 grad(E)=1.419 E(BOND)=672.999 E(ANGL)=251.287 | | E(DIHE)=2834.697 E(IMPR)=57.824 E(VDW )=1682.154 E(ELEC)=-26708.724 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=60.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21142.847 grad(E)=1.449 E(BOND)=672.987 E(ANGL)=251.323 | | E(DIHE)=2834.701 E(IMPR)=57.892 E(VDW )=1682.160 E(ELEC)=-26708.830 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=60.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21147.571 grad(E)=2.100 E(BOND)=669.505 E(ANGL)=251.506 | | E(DIHE)=2833.934 E(IMPR)=58.826 E(VDW )=1682.745 E(ELEC)=-26710.712 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=60.571 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21148.001 grad(E)=1.596 E(BOND)=669.860 E(ANGL)=251.221 | | E(DIHE)=2834.094 E(IMPR)=57.861 E(VDW )=1682.578 E(ELEC)=-26710.293 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=60.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21151.228 grad(E)=2.088 E(BOND)=667.581 E(ANGL)=251.099 | | E(DIHE)=2833.777 E(IMPR)=58.742 E(VDW )=1683.355 E(ELEC)=-26712.172 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=60.408 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21151.753 grad(E)=1.458 E(BOND)=667.994 E(ANGL)=250.959 | | E(DIHE)=2833.858 E(IMPR)=57.523 E(VDW )=1683.117 E(ELEC)=-26711.664 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=60.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21156.709 grad(E)=1.075 E(BOND)=667.159 E(ANGL)=249.897 | | E(DIHE)=2833.908 E(IMPR)=56.936 E(VDW )=1683.668 E(ELEC)=-26714.615 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=60.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21159.162 grad(E)=1.586 E(BOND)=667.409 E(ANGL)=249.444 | | E(DIHE)=2834.031 E(IMPR)=57.741 E(VDW )=1684.579 E(ELEC)=-26718.586 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=60.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21160.379 grad(E)=3.378 E(BOND)=670.488 E(ANGL)=249.588 | | E(DIHE)=2833.891 E(IMPR)=62.709 E(VDW )=1686.561 E(ELEC)=-26729.522 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=59.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21163.198 grad(E)=1.694 E(BOND)=668.614 E(ANGL)=249.191 | | E(DIHE)=2833.931 E(IMPR)=58.004 E(VDW )=1685.583 E(ELEC)=-26724.558 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=59.920 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21168.088 grad(E)=1.161 E(BOND)=670.559 E(ANGL)=249.303 | | E(DIHE)=2833.718 E(IMPR)=57.348 E(VDW )=1686.849 E(ELEC)=-26731.718 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=59.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21168.318 grad(E)=1.400 E(BOND)=671.354 E(ANGL)=249.507 | | E(DIHE)=2833.674 E(IMPR)=57.747 E(VDW )=1687.221 E(ELEC)=-26733.633 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=59.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21173.097 grad(E)=0.957 E(BOND)=672.645 E(ANGL)=249.083 | | E(DIHE)=2833.567 E(IMPR)=56.972 E(VDW )=1688.467 E(ELEC)=-26739.630 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=59.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21173.835 grad(E)=1.275 E(BOND)=673.968 E(ANGL)=249.183 | | E(DIHE)=2833.553 E(IMPR)=57.476 E(VDW )=1689.255 E(ELEC)=-26743.070 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=59.716 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21179.000 grad(E)=1.217 E(BOND)=675.055 E(ANGL)=247.572 | | E(DIHE)=2833.480 E(IMPR)=57.154 E(VDW )=1691.114 E(ELEC)=-26749.351 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=59.721 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21179.089 grad(E)=1.386 E(BOND)=675.453 E(ANGL)=247.469 | | E(DIHE)=2833.476 E(IMPR)=57.374 E(VDW )=1691.417 E(ELEC)=-26750.287 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=59.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21180.046 grad(E)=2.686 E(BOND)=677.822 E(ANGL)=246.709 | | E(DIHE)=2833.358 E(IMPR)=60.708 E(VDW )=1693.847 E(ELEC)=-26758.428 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=59.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21181.979 grad(E)=1.340 E(BOND)=676.415 E(ANGL)=246.832 | | E(DIHE)=2833.400 E(IMPR)=57.484 E(VDW )=1692.705 E(ELEC)=-26754.775 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=59.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21185.616 grad(E)=0.878 E(BOND)=676.974 E(ANGL)=246.654 | | E(DIHE)=2833.368 E(IMPR)=57.209 E(VDW )=1693.872 E(ELEC)=-26759.463 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=59.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21186.116 grad(E)=1.140 E(BOND)=677.714 E(ANGL)=246.860 | | E(DIHE)=2833.362 E(IMPR)=57.672 E(VDW )=1694.539 E(ELEC)=-26761.953 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=59.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21189.822 grad(E)=1.138 E(BOND)=676.922 E(ANGL)=246.557 | | E(DIHE)=2833.450 E(IMPR)=57.800 E(VDW )=1695.803 E(ELEC)=-26765.953 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=59.621 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21190.041 grad(E)=1.448 E(BOND)=676.899 E(ANGL)=246.613 | | E(DIHE)=2833.487 E(IMPR)=58.345 E(VDW )=1696.224 E(ELEC)=-26767.187 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=59.624 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21192.588 grad(E)=1.770 E(BOND)=675.236 E(ANGL)=246.708 | | E(DIHE)=2833.512 E(IMPR)=59.058 E(VDW )=1697.955 E(ELEC)=-26770.707 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=59.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21192.946 grad(E)=1.256 E(BOND)=675.491 E(ANGL)=246.560 | | E(DIHE)=2833.501 E(IMPR)=58.193 E(VDW )=1697.481 E(ELEC)=-26769.796 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=59.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21195.824 grad(E)=0.837 E(BOND)=673.479 E(ANGL)=246.501 | | E(DIHE)=2833.422 E(IMPR)=57.514 E(VDW )=1698.467 E(ELEC)=-26770.912 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=59.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21196.143 grad(E)=1.077 E(BOND)=672.798 E(ANGL)=246.633 | | E(DIHE)=2833.395 E(IMPR)=57.758 E(VDW )=1698.949 E(ELEC)=-26771.423 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=59.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21198.517 grad(E)=1.061 E(BOND)=670.985 E(ANGL)=246.835 | | E(DIHE)=2833.469 E(IMPR)=57.307 E(VDW )=1700.264 E(ELEC)=-26773.143 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=59.717 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21198.517 grad(E)=1.073 E(BOND)=670.969 E(ANGL)=246.841 | | E(DIHE)=2833.470 E(IMPR)=57.318 E(VDW )=1700.281 E(ELEC)=-26773.164 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=59.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21200.917 grad(E)=0.934 E(BOND)=670.493 E(ANGL)=247.266 | | E(DIHE)=2833.557 E(IMPR)=56.929 E(VDW )=1701.734 E(ELEC)=-26776.674 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=59.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21200.918 grad(E)=0.949 E(BOND)=670.494 E(ANGL)=247.278 | | E(DIHE)=2833.559 E(IMPR)=56.944 E(VDW )=1701.757 E(ELEC)=-26776.728 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=59.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21203.566 grad(E)=0.759 E(BOND)=670.842 E(ANGL)=247.285 | | E(DIHE)=2833.451 E(IMPR)=56.828 E(VDW )=1702.953 E(ELEC)=-26780.657 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=59.691 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21204.120 grad(E)=1.109 E(BOND)=671.521 E(ANGL)=247.600 | | E(DIHE)=2833.394 E(IMPR)=57.249 E(VDW )=1703.849 E(ELEC)=-26783.449 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=59.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21205.511 grad(E)=1.948 E(BOND)=672.594 E(ANGL)=247.745 | | E(DIHE)=2832.988 E(IMPR)=58.892 E(VDW )=1706.287 E(ELEC)=-26789.625 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=59.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21206.165 grad(E)=1.178 E(BOND)=672.029 E(ANGL)=247.577 | | E(DIHE)=2833.127 E(IMPR)=57.475 E(VDW )=1705.380 E(ELEC)=-26787.396 | | E(HARM)=0.000 E(CDIH)=6.010 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21208.728 grad(E)=0.755 E(BOND)=672.244 E(ANGL)=247.314 | | E(DIHE)=2832.851 E(IMPR)=57.156 E(VDW )=1707.108 E(ELEC)=-26790.947 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=59.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21208.903 grad(E)=0.927 E(BOND)=672.524 E(ANGL)=247.364 | | E(DIHE)=2832.766 E(IMPR)=57.354 E(VDW )=1707.715 E(ELEC)=-26792.147 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=59.563 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21210.716 grad(E)=1.027 E(BOND)=673.178 E(ANGL)=247.194 | | E(DIHE)=2832.575 E(IMPR)=57.354 E(VDW )=1709.356 E(ELEC)=-26795.939 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=59.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21210.724 grad(E)=1.098 E(BOND)=673.249 E(ANGL)=247.196 | | E(DIHE)=2832.563 E(IMPR)=57.432 E(VDW )=1709.476 E(ELEC)=-26796.210 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=59.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21212.657 grad(E)=0.891 E(BOND)=674.716 E(ANGL)=247.169 | | E(DIHE)=2832.479 E(IMPR)=57.145 E(VDW )=1711.305 E(ELEC)=-26801.168 | | E(HARM)=0.000 E(CDIH)=6.120 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21212.664 grad(E)=0.947 E(BOND)=674.839 E(ANGL)=247.184 | | E(DIHE)=2832.475 E(IMPR)=57.197 E(VDW )=1711.428 E(ELEC)=-26801.493 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=59.578 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21214.717 grad(E)=0.649 E(BOND)=675.914 E(ANGL)=247.232 | | E(DIHE)=2832.444 E(IMPR)=56.650 E(VDW )=1712.980 E(ELEC)=-26805.711 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=59.583 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21215.170 grad(E)=0.884 E(BOND)=677.009 E(ANGL)=247.460 | | E(DIHE)=2832.461 E(IMPR)=56.731 E(VDW )=1714.164 E(ELEC)=-26808.828 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=59.590 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21217.742 grad(E)=0.755 E(BOND)=677.111 E(ANGL)=247.469 | | E(DIHE)=2832.109 E(IMPR)=56.546 E(VDW )=1716.466 E(ELEC)=-26813.250 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=59.606 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21217.825 grad(E)=0.897 E(BOND)=677.296 E(ANGL)=247.569 | | E(DIHE)=2832.043 E(IMPR)=56.677 E(VDW )=1716.977 E(ELEC)=-26814.194 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=59.611 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21218.903 grad(E)=1.795 E(BOND)=676.014 E(ANGL)=247.182 | | E(DIHE)=2831.815 E(IMPR)=57.953 E(VDW )=1719.717 E(ELEC)=-26817.492 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=59.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21219.490 grad(E)=1.075 E(BOND)=676.317 E(ANGL)=247.208 | | E(DIHE)=2831.895 E(IMPR)=56.821 E(VDW )=1718.672 E(ELEC)=-26816.267 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=59.693 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21221.339 grad(E)=0.725 E(BOND)=675.260 E(ANGL)=246.784 | | E(DIHE)=2831.889 E(IMPR)=56.532 E(VDW )=1720.419 E(ELEC)=-26818.208 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21221.362 grad(E)=0.803 E(BOND)=675.181 E(ANGL)=246.762 | | E(DIHE)=2831.890 E(IMPR)=56.608 E(VDW )=1720.641 E(ELEC)=-26818.447 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=59.816 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21222.839 grad(E)=0.625 E(BOND)=674.661 E(ANGL)=246.759 | | E(DIHE)=2831.872 E(IMPR)=56.402 E(VDW )=1721.765 E(ELEC)=-26820.371 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=59.859 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21223.145 grad(E)=0.903 E(BOND)=674.489 E(ANGL)=246.891 | | E(DIHE)=2831.867 E(IMPR)=56.626 E(VDW )=1722.580 E(ELEC)=-26821.729 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=59.892 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21223.692 grad(E)=1.475 E(BOND)=674.221 E(ANGL)=247.661 | | E(DIHE)=2831.658 E(IMPR)=57.112 E(VDW )=1724.642 E(ELEC)=-26825.157 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=59.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21224.198 grad(E)=0.790 E(BOND)=674.225 E(ANGL)=247.272 | | E(DIHE)=2831.740 E(IMPR)=56.384 E(VDW )=1723.786 E(ELEC)=-26823.756 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=59.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-21225.414 grad(E)=0.547 E(BOND)=673.860 E(ANGL)=247.364 | | E(DIHE)=2831.607 E(IMPR)=56.080 E(VDW )=1724.719 E(ELEC)=-26825.146 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=59.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.841 grad(E)=0.754 E(BOND)=673.731 E(ANGL)=247.610 | | E(DIHE)=2831.480 E(IMPR)=56.156 E(VDW )=1725.710 E(ELEC)=-26826.585 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21227.460 grad(E)=0.785 E(BOND)=673.310 E(ANGL)=247.183 | | E(DIHE)=2831.666 E(IMPR)=56.052 E(VDW )=1727.634 E(ELEC)=-26829.281 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21227.470 grad(E)=0.850 E(BOND)=673.304 E(ANGL)=247.168 | | E(DIHE)=2831.684 E(IMPR)=56.113 E(VDW )=1727.805 E(ELEC)=-26829.515 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=59.719 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21228.916 grad(E)=0.903 E(BOND)=673.455 E(ANGL)=246.939 | | E(DIHE)=2831.897 E(IMPR)=56.070 E(VDW )=1730.202 E(ELEC)=-26833.362 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=59.636 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21228.934 grad(E)=0.808 E(BOND)=673.405 E(ANGL)=246.940 | | E(DIHE)=2831.874 E(IMPR)=55.974 E(VDW )=1729.955 E(ELEC)=-26832.974 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=59.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21230.442 grad(E)=0.662 E(BOND)=674.149 E(ANGL)=247.267 | | E(DIHE)=2831.738 E(IMPR)=55.915 E(VDW )=1732.119 E(ELEC)=-26837.419 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=59.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21230.472 grad(E)=0.757 E(BOND)=674.320 E(ANGL)=247.357 | | E(DIHE)=2831.719 E(IMPR)=56.017 E(VDW )=1732.472 E(ELEC)=-26838.132 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=59.545 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21231.689 grad(E)=0.966 E(BOND)=675.483 E(ANGL)=247.581 | | E(DIHE)=2831.622 E(IMPR)=56.311 E(VDW )=1734.799 E(ELEC)=-26843.104 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=59.424 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21231.700 grad(E)=0.879 E(BOND)=675.355 E(ANGL)=247.545 | | E(DIHE)=2831.629 E(IMPR)=56.214 E(VDW )=1734.592 E(ELEC)=-26842.667 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=59.434 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21232.840 grad(E)=0.775 E(BOND)=676.470 E(ANGL)=247.461 | | E(DIHE)=2831.624 E(IMPR)=56.249 E(VDW )=1736.729 E(ELEC)=-26846.873 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=59.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21232.846 grad(E)=0.721 E(BOND)=676.379 E(ANGL)=247.457 | | E(DIHE)=2831.623 E(IMPR)=56.194 E(VDW )=1736.584 E(ELEC)=-26846.592 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=59.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21233.967 grad(E)=0.537 E(BOND)=676.573 E(ANGL)=246.986 | | E(DIHE)=2831.628 E(IMPR)=56.156 E(VDW )=1737.897 E(ELEC)=-26848.648 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=59.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21234.263 grad(E)=0.781 E(BOND)=676.918 E(ANGL)=246.713 | | E(DIHE)=2831.643 E(IMPR)=56.426 E(VDW )=1739.019 E(ELEC)=-26850.371 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21235.104 grad(E)=1.173 E(BOND)=677.055 E(ANGL)=246.398 | | E(DIHE)=2831.518 E(IMPR)=56.986 E(VDW )=1741.652 E(ELEC)=-26854.012 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=59.192 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21235.270 grad(E)=0.804 E(BOND)=676.948 E(ANGL)=246.447 | | E(DIHE)=2831.552 E(IMPR)=56.539 E(VDW )=1740.883 E(ELEC)=-26852.963 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=59.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21236.612 grad(E)=0.531 E(BOND)=676.863 E(ANGL)=246.569 | | E(DIHE)=2831.385 E(IMPR)=56.382 E(VDW )=1742.772 E(ELEC)=-26855.888 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=59.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21236.777 grad(E)=0.688 E(BOND)=676.968 E(ANGL)=246.726 | | E(DIHE)=2831.310 E(IMPR)=56.528 E(VDW )=1743.721 E(ELEC)=-26857.331 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=59.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21238.140 grad(E)=0.527 E(BOND)=676.720 E(ANGL)=247.134 | | E(DIHE)=2831.242 E(IMPR)=56.305 E(VDW )=1745.699 E(ELEC)=-26860.604 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=59.206 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21238.224 grad(E)=0.659 E(BOND)=676.744 E(ANGL)=247.330 | | E(DIHE)=2831.227 E(IMPR)=56.392 E(VDW )=1746.337 E(ELEC)=-26861.640 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=59.212 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21239.186 grad(E)=1.067 E(BOND)=675.927 E(ANGL)=246.971 | | E(DIHE)=2831.165 E(IMPR)=56.724 E(VDW )=1748.579 E(ELEC)=-26864.034 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=59.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21239.264 grad(E)=0.826 E(BOND)=676.036 E(ANGL)=247.006 | | E(DIHE)=2831.177 E(IMPR)=56.488 E(VDW )=1748.090 E(ELEC)=-26863.520 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=59.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.145 grad(E)=0.755 E(BOND)=675.362 E(ANGL)=246.603 | | E(DIHE)=2831.082 E(IMPR)=56.489 E(VDW )=1749.812 E(ELEC)=-26865.020 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=59.280 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21240.166 grad(E)=0.646 E(BOND)=675.427 E(ANGL)=246.640 | | E(DIHE)=2831.093 E(IMPR)=56.396 E(VDW )=1749.581 E(ELEC)=-26864.822 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=59.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21241.051 grad(E)=0.472 E(BOND)=674.948 E(ANGL)=246.418 | | E(DIHE)=2831.065 E(IMPR)=56.225 E(VDW )=1750.501 E(ELEC)=-26865.744 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=59.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21241.593 grad(E)=0.656 E(BOND)=674.511 E(ANGL)=246.264 | | E(DIHE)=2831.029 E(IMPR)=56.237 E(VDW )=1752.004 E(ELEC)=-26867.216 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=59.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21241.968 grad(E)=1.437 E(BOND)=674.739 E(ANGL)=246.455 | | E(DIHE)=2831.075 E(IMPR)=56.967 E(VDW )=1754.521 E(ELEC)=-26871.495 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=59.536 | | 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= 110 ------ stepsize= -0.0002 ----------------------- | Etotal =-21242.415 grad(E)=0.779 E(BOND)=674.548 E(ANGL)=246.307 | | E(DIHE)=2831.051 E(IMPR)=56.234 E(VDW )=1753.443 E(ELEC)=-26869.683 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=59.461 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21243.494 grad(E)=0.486 E(BOND)=674.933 E(ANGL)=246.465 | | E(DIHE)=2831.062 E(IMPR)=55.940 E(VDW )=1754.926 E(ELEC)=-26872.659 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=59.586 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21243.611 grad(E)=0.610 E(BOND)=675.220 E(ANGL)=246.614 | | E(DIHE)=2831.071 E(IMPR)=55.970 E(VDW )=1755.611 E(ELEC)=-26874.011 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=59.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.652 grad(E)=0.454 E(BOND)=675.508 E(ANGL)=246.235 | | E(DIHE)=2831.094 E(IMPR)=56.039 E(VDW )=1756.901 E(ELEC)=-26876.450 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=59.753 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.879 grad(E)=0.646 E(BOND)=675.889 E(ANGL)=246.072 | | E(DIHE)=2831.127 E(IMPR)=56.298 E(VDW )=1757.860 E(ELEC)=-26878.230 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=59.834 | | 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= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-21245.910 grad(E)=0.831 E(BOND)=676.877 E(ANGL)=245.587 | | E(DIHE)=2830.898 E(IMPR)=56.433 E(VDW )=1760.268 E(ELEC)=-26882.266 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=60.015 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21245.947 grad(E)=0.693 E(BOND)=676.672 E(ANGL)=245.631 | | E(DIHE)=2830.929 E(IMPR)=56.308 E(VDW )=1759.885 E(ELEC)=-26881.634 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=59.986 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21246.634 grad(E)=1.001 E(BOND)=677.705 E(ANGL)=245.302 | | E(DIHE)=2830.792 E(IMPR)=56.568 E(VDW )=1762.044 E(ELEC)=-26885.449 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=60.136 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21246.734 grad(E)=0.718 E(BOND)=677.381 E(ANGL)=245.359 | | E(DIHE)=2830.826 E(IMPR)=56.311 E(VDW )=1761.472 E(ELEC)=-26884.449 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=60.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21247.717 grad(E)=0.515 E(BOND)=678.151 E(ANGL)=245.278 | | E(DIHE)=2830.719 E(IMPR)=56.132 E(VDW )=1763.109 E(ELEC)=-26887.573 | | E(HARM)=0.000 E(CDIH)=6.266 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.782 grad(E)=0.643 E(BOND)=678.477 E(ANGL)=245.298 | | E(DIHE)=2830.689 E(IMPR)=56.199 E(VDW )=1763.655 E(ELEC)=-26888.600 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=60.235 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21248.625 grad(E)=0.739 E(BOND)=678.734 E(ANGL)=245.304 | | E(DIHE)=2830.545 E(IMPR)=56.369 E(VDW )=1765.392 E(ELEC)=-26891.536 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=60.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21248.625 grad(E)=0.749 E(BOND)=678.740 E(ANGL)=245.306 | | E(DIHE)=2830.543 E(IMPR)=56.378 E(VDW )=1765.416 E(ELEC)=-26891.575 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=60.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.669 grad(E)=0.500 E(BOND)=678.488 E(ANGL)=245.243 | | E(DIHE)=2830.413 E(IMPR)=56.171 E(VDW )=1767.215 E(ELEC)=-26893.816 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=60.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21249.731 grad(E)=0.610 E(BOND)=678.485 E(ANGL)=245.274 | | E(DIHE)=2830.376 E(IMPR)=56.226 E(VDW )=1767.782 E(ELEC)=-26894.511 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=60.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.552 grad(E)=0.625 E(BOND)=677.691 E(ANGL)=244.847 | | E(DIHE)=2830.334 E(IMPR)=56.303 E(VDW )=1769.317 E(ELEC)=-26895.715 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21250.563 grad(E)=0.699 E(BOND)=677.612 E(ANGL)=244.806 | | E(DIHE)=2830.329 E(IMPR)=56.368 E(VDW )=1769.511 E(ELEC)=-26895.866 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=60.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.407 grad(E)=0.543 E(BOND)=676.789 E(ANGL)=244.449 | | E(DIHE)=2830.349 E(IMPR)=56.362 E(VDW )=1771.287 E(ELEC)=-26897.301 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=60.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21251.407 grad(E)=0.551 E(BOND)=676.779 E(ANGL)=244.446 | | E(DIHE)=2830.350 E(IMPR)=56.368 E(VDW )=1771.314 E(ELEC)=-26897.323 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=60.239 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.179 grad(E)=0.412 E(BOND)=676.419 E(ANGL)=244.531 | | E(DIHE)=2830.347 E(IMPR)=56.395 E(VDW )=1772.441 E(ELEC)=-26898.872 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=60.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.404 grad(E)=0.599 E(BOND)=676.251 E(ANGL)=244.709 | | E(DIHE)=2830.352 E(IMPR)=56.605 E(VDW )=1773.471 E(ELEC)=-26900.265 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=60.120 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21252.808 grad(E)=1.122 E(BOND)=676.223 E(ANGL)=245.258 | | E(DIHE)=2830.260 E(IMPR)=57.068 E(VDW )=1775.491 E(ELEC)=-26903.464 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=59.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21253.029 grad(E)=0.668 E(BOND)=676.170 E(ANGL)=245.013 | | E(DIHE)=2830.292 E(IMPR)=56.639 E(VDW )=1774.733 E(ELEC)=-26902.274 | | E(HARM)=0.000 E(CDIH)=6.359 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21253.764 grad(E)=0.486 E(BOND)=676.098 E(ANGL)=245.192 | | E(DIHE)=2830.277 E(IMPR)=56.505 E(VDW )=1775.952 E(ELEC)=-26904.129 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=59.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21253.788 grad(E)=0.568 E(BOND)=676.112 E(ANGL)=245.250 | | E(DIHE)=2830.275 E(IMPR)=56.554 E(VDW )=1776.215 E(ELEC)=-26904.523 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=59.930 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.565 grad(E)=0.425 E(BOND)=676.018 E(ANGL)=245.164 | | E(DIHE)=2830.299 E(IMPR)=56.384 E(VDW )=1777.222 E(ELEC)=-26905.910 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=59.850 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21254.713 grad(E)=0.595 E(BOND)=676.061 E(ANGL)=245.182 | | E(DIHE)=2830.320 E(IMPR)=56.438 E(VDW )=1777.904 E(ELEC)=-26906.833 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=59.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21255.140 grad(E)=1.035 E(BOND)=676.531 E(ANGL)=245.169 | | E(DIHE)=2830.220 E(IMPR)=56.910 E(VDW )=1779.589 E(ELEC)=-26909.588 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=59.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21255.315 grad(E)=0.642 E(BOND)=676.316 E(ANGL)=245.139 | | E(DIHE)=2830.254 E(IMPR)=56.516 E(VDW )=1778.994 E(ELEC)=-26908.626 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=59.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.096 grad(E)=0.403 E(BOND)=676.924 E(ANGL)=245.149 | | E(DIHE)=2830.147 E(IMPR)=56.472 E(VDW )=1780.088 E(ELEC)=-26910.858 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=59.665 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21256.172 grad(E)=0.501 E(BOND)=677.260 E(ANGL)=245.203 | | E(DIHE)=2830.104 E(IMPR)=56.567 E(VDW )=1780.557 E(ELEC)=-26911.803 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=59.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.913 grad(E)=0.380 E(BOND)=677.976 E(ANGL)=245.200 | | E(DIHE)=2830.088 E(IMPR)=56.554 E(VDW )=1781.442 E(ELEC)=-26914.148 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=59.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.071 grad(E)=0.540 E(BOND)=678.627 E(ANGL)=245.280 | | E(DIHE)=2830.084 E(IMPR)=56.678 E(VDW )=1782.088 E(ELEC)=-26915.834 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=59.593 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-21257.570 grad(E)=0.922 E(BOND)=679.131 E(ANGL)=245.135 | | E(DIHE)=2830.122 E(IMPR)=56.920 E(VDW )=1783.679 E(ELEC)=-26918.509 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=59.516 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21257.693 grad(E)=0.620 E(BOND)=678.921 E(ANGL)=245.146 | | E(DIHE)=2830.105 E(IMPR)=56.672 E(VDW )=1783.185 E(ELEC)=-26917.688 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=59.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.337 grad(E)=0.567 E(BOND)=678.784 E(ANGL)=245.035 | | E(DIHE)=2830.100 E(IMPR)=56.536 E(VDW )=1784.298 E(ELEC)=-26918.959 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=59.477 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.338 grad(E)=0.587 E(BOND)=678.784 E(ANGL)=245.034 | | E(DIHE)=2830.100 E(IMPR)=56.545 E(VDW )=1784.338 E(ELEC)=-26919.005 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=59.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.987 grad(E)=0.497 E(BOND)=678.470 E(ANGL)=245.023 | | E(DIHE)=2830.067 E(IMPR)=56.371 E(VDW )=1785.359 E(ELEC)=-26920.055 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=59.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.001 grad(E)=0.570 E(BOND)=678.440 E(ANGL)=245.035 | | E(DIHE)=2830.062 E(IMPR)=56.396 E(VDW )=1785.532 E(ELEC)=-26920.230 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=59.415 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.591 grad(E)=0.555 E(BOND)=678.272 E(ANGL)=245.193 | | E(DIHE)=2829.999 E(IMPR)=56.237 E(VDW )=1786.715 E(ELEC)=-26921.772 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=59.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.593 grad(E)=0.523 E(BOND)=678.274 E(ANGL)=245.180 | | E(DIHE)=2830.002 E(IMPR)=56.224 E(VDW )=1786.648 E(ELEC)=-26921.686 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=59.400 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.226 grad(E)=0.380 E(BOND)=678.126 E(ANGL)=245.314 | | E(DIHE)=2829.906 E(IMPR)=56.130 E(VDW )=1787.622 E(ELEC)=-26923.167 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=59.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21260.273 grad(E)=0.479 E(BOND)=678.127 E(ANGL)=245.394 | | E(DIHE)=2829.876 E(IMPR)=56.178 E(VDW )=1787.973 E(ELEC)=-26923.693 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=59.448 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21260.875 grad(E)=0.544 E(BOND)=677.449 E(ANGL)=245.254 | | E(DIHE)=2829.849 E(IMPR)=56.229 E(VDW )=1789.103 E(ELEC)=-26924.678 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=59.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21260.878 grad(E)=0.585 E(BOND)=677.407 E(ANGL)=245.250 | | E(DIHE)=2829.847 E(IMPR)=56.257 E(VDW )=1789.193 E(ELEC)=-26924.756 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=59.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.351 grad(E)=0.607 E(BOND)=676.760 E(ANGL)=244.968 | | E(DIHE)=2829.856 E(IMPR)=56.272 E(VDW )=1790.386 E(ELEC)=-26925.581 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=59.647 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21261.375 grad(E)=0.488 E(BOND)=676.856 E(ANGL)=245.005 | | E(DIHE)=2829.854 E(IMPR)=56.198 E(VDW )=1790.171 E(ELEC)=-26925.434 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=59.627 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.897 grad(E)=0.353 E(BOND)=676.622 E(ANGL)=244.720 | | E(DIHE)=2829.839 E(IMPR)=56.144 E(VDW )=1790.831 E(ELEC)=-26926.080 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=59.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.117 grad(E)=0.497 E(BOND)=676.481 E(ANGL)=244.471 | | E(DIHE)=2829.826 E(IMPR)=56.228 E(VDW )=1791.629 E(ELEC)=-26926.846 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=59.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21262.220 grad(E)=1.126 E(BOND)=677.033 E(ANGL)=244.623 | | E(DIHE)=2829.752 E(IMPR)=56.608 E(VDW )=1793.137 E(ELEC)=-26929.588 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=59.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0002 ----------------------- | Etotal =-21262.516 grad(E)=0.564 E(BOND)=676.728 E(ANGL)=244.517 | | E(DIHE)=2829.785 E(IMPR)=56.183 E(VDW )=1792.434 E(ELEC)=-26928.321 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=59.834 | | 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= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-21263.049 grad(E)=0.346 E(BOND)=677.259 E(ANGL)=244.729 | | E(DIHE)=2829.728 E(IMPR)=55.969 E(VDW )=1793.229 E(ELEC)=-26930.181 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=59.886 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21263.118 grad(E)=0.434 E(BOND)=677.591 E(ANGL)=244.877 | | E(DIHE)=2829.700 E(IMPR)=55.953 E(VDW )=1793.640 E(ELEC)=-26931.129 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=59.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.622 grad(E)=0.331 E(BOND)=678.015 E(ANGL)=244.697 | | E(DIHE)=2829.700 E(IMPR)=55.919 E(VDW )=1794.326 E(ELEC)=-26932.546 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=59.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.743 grad(E)=0.475 E(BOND)=678.439 E(ANGL)=244.613 | | E(DIHE)=2829.703 E(IMPR)=56.002 E(VDW )=1794.870 E(ELEC)=-26933.655 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.056 grad(E)=0.814 E(BOND)=679.015 E(ANGL)=244.238 | | E(DIHE)=2829.667 E(IMPR)=56.250 E(VDW )=1795.994 E(ELEC)=-26935.498 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=59.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21264.160 grad(E)=0.523 E(BOND)=678.786 E(ANGL)=244.338 | | E(DIHE)=2829.677 E(IMPR)=56.029 E(VDW )=1795.617 E(ELEC)=-26934.886 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=59.930 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21264.672 grad(E)=0.372 E(BOND)=679.033 E(ANGL)=244.214 | | E(DIHE)=2829.582 E(IMPR)=56.029 E(VDW )=1796.263 E(ELEC)=-26936.042 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=59.874 | | 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 =-21264.700 grad(E)=0.457 E(BOND)=679.137 E(ANGL)=244.198 | | E(DIHE)=2829.555 E(IMPR)=56.096 E(VDW )=1796.457 E(ELEC)=-26936.385 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=59.858 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.220 grad(E)=0.332 E(BOND)=679.314 E(ANGL)=244.471 | | E(DIHE)=2829.444 E(IMPR)=56.129 E(VDW )=1797.030 E(ELEC)=-26937.755 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=59.775 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21265.273 grad(E)=0.427 E(BOND)=679.442 E(ANGL)=244.623 | | E(DIHE)=2829.398 E(IMPR)=56.220 E(VDW )=1797.282 E(ELEC)=-26938.347 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=59.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21265.700 grad(E)=0.645 E(BOND)=679.435 E(ANGL)=245.024 | | E(DIHE)=2829.319 E(IMPR)=56.417 E(VDW )=1797.940 E(ELEC)=-26939.803 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=59.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21265.711 grad(E)=0.554 E(BOND)=679.420 E(ANGL)=244.959 | | E(DIHE)=2829.329 E(IMPR)=56.350 E(VDW )=1797.849 E(ELEC)=-26939.605 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=59.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.112 grad(E)=0.463 E(BOND)=679.195 E(ANGL)=245.150 | | E(DIHE)=2829.322 E(IMPR)=56.346 E(VDW )=1798.343 E(ELEC)=-26940.360 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=59.575 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21266.115 grad(E)=0.425 E(BOND)=679.205 E(ANGL)=245.131 | | E(DIHE)=2829.322 E(IMPR)=56.325 E(VDW )=1798.304 E(ELEC)=-26940.301 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=59.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.485 grad(E)=0.307 E(BOND)=678.743 E(ANGL)=244.986 | | E(DIHE)=2829.342 E(IMPR)=56.231 E(VDW )=1798.515 E(ELEC)=-26940.193 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=59.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.657 grad(E)=0.429 E(BOND)=678.249 E(ANGL)=244.860 | | E(DIHE)=2829.372 E(IMPR)=56.239 E(VDW )=1798.793 E(ELEC)=-26940.051 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21267.042 grad(E)=0.609 E(BOND)=677.609 E(ANGL)=244.700 | | E(DIHE)=2829.297 E(IMPR)=56.428 E(VDW )=1799.258 E(ELEC)=-26940.211 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=59.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21267.077 grad(E)=0.465 E(BOND)=677.726 E(ANGL)=244.720 | | E(DIHE)=2829.312 E(IMPR)=56.312 E(VDW )=1799.152 E(ELEC)=-26940.176 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=59.434 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.468 grad(E)=0.483 E(BOND)=677.645 E(ANGL)=244.848 | | E(DIHE)=2829.266 E(IMPR)=56.449 E(VDW )=1799.539 E(ELEC)=-26941.037 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=59.385 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21267.470 grad(E)=0.451 E(BOND)=677.644 E(ANGL)=244.836 | | E(DIHE)=2829.269 E(IMPR)=56.423 E(VDW )=1799.513 E(ELEC)=-26940.981 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=59.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.912 grad(E)=0.366 E(BOND)=677.942 E(ANGL)=245.061 | | E(DIHE)=2829.324 E(IMPR)=56.384 E(VDW )=1799.829 E(ELEC)=-26942.202 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=59.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21267.926 grad(E)=0.432 E(BOND)=678.026 E(ANGL)=245.122 | | E(DIHE)=2829.337 E(IMPR)=56.416 E(VDW )=1799.897 E(ELEC)=-26942.460 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=59.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21268.245 grad(E)=0.574 E(BOND)=678.315 E(ANGL)=245.135 | | E(DIHE)=2829.396 E(IMPR)=56.455 E(VDW )=1800.220 E(ELEC)=-26943.466 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=59.291 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21268.262 grad(E)=0.464 E(BOND)=678.249 E(ANGL)=245.124 | | E(DIHE)=2829.385 E(IMPR)=56.398 E(VDW )=1800.160 E(ELEC)=-26943.283 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=59.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.679 grad(E)=0.339 E(BOND)=678.366 E(ANGL)=244.961 | | E(DIHE)=2829.363 E(IMPR)=56.345 E(VDW )=1800.379 E(ELEC)=-26943.829 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=59.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21268.705 grad(E)=0.420 E(BOND)=678.436 E(ANGL)=244.928 | | E(DIHE)=2829.357 E(IMPR)=56.381 E(VDW )=1800.451 E(ELEC)=-26944.003 | | E(HARM)=0.000 E(CDIH)=6.463 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.015 grad(E)=0.555 E(BOND)=678.616 E(ANGL)=244.808 | | E(DIHE)=2829.284 E(IMPR)=56.521 E(VDW )=1800.620 E(ELEC)=-26944.678 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=59.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.022 grad(E)=0.481 E(BOND)=678.585 E(ANGL)=244.818 | | E(DIHE)=2829.294 E(IMPR)=56.470 E(VDW )=1800.598 E(ELEC)=-26944.591 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=59.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.428 grad(E)=0.301 E(BOND)=678.876 E(ANGL)=244.807 | | E(DIHE)=2829.289 E(IMPR)=56.382 E(VDW )=1800.721 E(ELEC)=-26945.355 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=59.361 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.462 grad(E)=0.367 E(BOND)=679.029 E(ANGL)=244.827 | | E(DIHE)=2829.288 E(IMPR)=56.402 E(VDW )=1800.772 E(ELEC)=-26945.651 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=59.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.834 grad(E)=0.284 E(BOND)=679.402 E(ANGL)=244.852 | | E(DIHE)=2829.389 E(IMPR)=56.332 E(VDW )=1800.802 E(ELEC)=-26946.477 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=59.396 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.930 grad(E)=0.413 E(BOND)=679.791 E(ANGL)=244.919 | | E(DIHE)=2829.477 E(IMPR)=56.345 E(VDW )=1800.832 E(ELEC)=-26947.157 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=59.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21270.087 grad(E)=0.761 E(BOND)=680.036 E(ANGL)=244.972 | | E(DIHE)=2829.435 E(IMPR)=56.493 E(VDW )=1800.810 E(ELEC)=-26947.745 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=59.437 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21270.211 grad(E)=0.428 E(BOND)=679.908 E(ANGL)=244.932 | | E(DIHE)=2829.450 E(IMPR)=56.302 E(VDW )=1800.816 E(ELEC)=-26947.511 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=59.426 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.567 grad(E)=0.307 E(BOND)=679.579 E(ANGL)=244.842 | | E(DIHE)=2829.378 E(IMPR)=56.196 E(VDW )=1800.735 E(ELEC)=-26947.226 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=59.437 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21270.593 grad(E)=0.382 E(BOND)=679.490 E(ANGL)=244.828 | | E(DIHE)=2829.354 E(IMPR)=56.206 E(VDW )=1800.708 E(ELEC)=-26947.122 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=59.441 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.971 grad(E)=0.325 E(BOND)=679.008 E(ANGL)=244.730 | | E(DIHE)=2829.353 E(IMPR)=56.118 E(VDW )=1800.532 E(ELEC)=-26946.633 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=59.424 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21270.992 grad(E)=0.402 E(BOND)=678.893 E(ANGL)=244.716 | | E(DIHE)=2829.355 E(IMPR)=56.137 E(VDW )=1800.482 E(ELEC)=-26946.489 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=59.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21271.210 grad(E)=0.678 E(BOND)=678.519 E(ANGL)=244.889 | | E(DIHE)=2829.310 E(IMPR)=56.384 E(VDW )=1800.200 E(ELEC)=-26946.341 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=59.352 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21271.266 grad(E)=0.453 E(BOND)=678.612 E(ANGL)=244.821 | | E(DIHE)=2829.324 E(IMPR)=56.225 E(VDW )=1800.286 E(ELEC)=-26946.388 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=59.372 | | 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 | ------------------------------------------------------------------------------- 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. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.439 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.329 E(NOE)= 5.398 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.254 E(NOE)= 3.227 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.244 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.439 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.329 E(NOE)= 5.398 ========== spectrum 1 restraint 842 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.833 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.203 E(NOE)= 2.063 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.950 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.979 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.149 E(NOE)= 1.112 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.254 E(NOE)= 3.227 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.513 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.244 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.229 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.339 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.191 E(NOE)= 1.817 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.479 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.592 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.151 E(NOE)= 1.133 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.460 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.190 E(NOE)= 1.807 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.662 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 204 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.249 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.694 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.932 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.641 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 668 ========== set-i-atoms 120 ALA HA set-j-atoms 123 LEU HN R= 3.023 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.513 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.153 E(NOE)= 1.169 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.831 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.930 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.650 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.170 E(NOE)= 1.451 ========== spectrum 1 restraint 750 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.439 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.329 E(NOE)= 5.398 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.905 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.145 E(NOE)= 1.055 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.202 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.162 E(NOE)= 1.319 ========== spectrum 1 restraint 842 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.833 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.203 E(NOE)= 2.063 ========== spectrum 1 restraint 1347 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.392 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.172 E(NOE)= 1.474 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 37 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 37 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.285677E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.758 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.758366 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.279 1.329 -0.050 0.630 250.000 ( 40 N | 40 CA ) 1.368 1.458 -0.090 2.047 250.000 ( 39 C | 40 N ) 1.272 1.329 -0.057 0.820 250.000 ( 40 C | 41 N ) 1.278 1.329 -0.051 0.645 250.000 ( 74 C | 75 N ) 1.275 1.329 -0.054 0.719 250.000 ( 97 N | 97 CA ) 1.399 1.458 -0.059 0.882 250.000 ( 102 CB | 102 CG ) 1.572 1.520 0.052 0.679 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188194E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HA | 15 CA | 15 C ) 103.350 108.991 -5.641 0.485 50.000 ( 25 HN | 25 N | 25 CA ) 112.501 119.237 -6.735 0.691 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.885 109.283 -5.398 0.444 50.000 ( 31 HN | 31 N | 31 CA ) 113.772 119.237 -5.464 0.455 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.488 109.283 -5.795 0.511 50.000 ( 30 C | 31 N | 31 HN ) 124.496 119.249 5.247 0.419 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.126 108.693 6.433 0.630 50.000 ( 40 HN | 40 N | 40 CA ) 113.473 119.237 -5.764 0.506 50.000 ( 40 CA | 40 CB | 40 HB2 ) 101.236 109.283 -8.047 0.986 50.000 ( 40 CA | 40 CB | 40 CG ) 122.460 116.039 6.422 3.140 250.000 ( 40 CB | 40 CG | 40 HG ) 99.292 109.249 -9.957 1.510 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.974 109.500 -7.526 0.863 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.911 120.002 -5.091 0.395 50.000 ( 80 HN | 80 N | 80 CA ) 113.424 119.237 -5.813 0.515 50.000 ( 94 CA | 94 CB | 94 HB ) 103.011 108.278 -5.267 0.422 50.000 ( 95 N | 95 CA | 95 C ) 105.177 111.140 -5.963 2.708 250.000 ( 97 HN | 97 N | 97 CA ) 113.075 119.237 -6.162 0.578 50.000 ( 98 CA | 98 CB | 98 HB1 ) 104.207 109.283 -5.076 0.392 50.000 ( 102 CA | 102 CB | 102 CG ) 119.749 114.059 5.690 2.466 250.000 ( 102 CB | 102 CG | 102 CD ) 116.551 111.312 5.239 2.090 250.000 ( 105 CA | 105 CB | 105 HB2 ) 103.953 109.283 -5.330 0.433 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.412 109.283 -6.871 0.719 50.000 ( 123 HN | 123 N | 123 CA ) 112.468 119.237 -6.769 0.698 50.000 ( 123 CB | 123 CG | 123 HG ) 101.465 109.249 -7.784 0.923 50.000 ( 122 C | 123 N | 123 HN ) 125.340 119.249 6.091 0.565 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.066 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06550 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.657 180.000 5.343 0.870 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.681 180.000 -5.319 0.862 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.613 180.000 8.387 2.142 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 171.486 180.000 8.514 2.208 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.426 180.000 -8.574 2.239 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.626 180.000 5.374 0.880 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 172.030 180.000 7.970 1.935 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.865 180.000 5.135 0.803 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.756 180.000 7.244 1.599 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.172 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17210 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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: 1960 atoms have been selected out of 5782 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5782 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 199874 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4360.924 grad(E)=2.491 E(BOND)=64.213 E(ANGL)=195.956 | | E(DIHE)=565.865 E(IMPR)=56.225 E(VDW )=-536.035 E(ELEC)=-4773.002 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=59.372 | | 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 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5782 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_15.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= 5782 current= 0 HEAP: maximum use= 2682889 current use= 822672 X-PLOR: total CPU time= 2177.2900 s X-PLOR: entry time at 01:14:31 11-Sep-04 X-PLOR: exit time at 01:50:49 11-Sep-04