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: 10-Sep-04 16:31:56 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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/c84/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:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(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/c84/analyzed_input/analyzed_7.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -400.834 COOR>REMARK E-NOE_restraints: 61.0273 COOR>REMARK E-CDIH_restraints: 3.38699 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.883462E-02 COOR>REMARK RMS-CDIH_restraints: 0.548187 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 1 1 4 33 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:10-Sep-04 16:22:47 created by user: COOR>ATOM 1 HA MET 1 2.370 -1.014 -1.468 1.00 0.00 COOR>ATOM 2 CB MET 1 1.184 0.524 -2.375 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.350000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.696000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.250000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.061000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.908000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.287000 X-PLOR>evaluate ($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= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(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= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(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= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(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= 2023(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 3136(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= 2671(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 3136(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= 2146(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 3136(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= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3136(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= 2164(MAXA= 36000) NBOND= 2120(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 3136(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= 2812(MAXA= 36000) NBOND= 2552(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3136(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= 2164(MAXA= 36000) NBOND= 2120(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 3136(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= 2812(MAXA= 36000) NBOND= 2552(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3136(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= 2323(MAXA= 36000) NBOND= 2226(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 249(MAXGRP= 36000) NPHI= 3136(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= 2971(MAXA= 36000) NBOND= 2658(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 3136(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= 2482(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3136(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= 3130(MAXA= 36000) NBOND= 2764(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3136(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= 2533(MAXA= 36000) NBOND= 2366(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 3136(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= 3181(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3136(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= 2551(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 3136(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= 3199(MAXA= 36000) NBOND= 2810(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 3136(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= 2719(MAXA= 36000) NBOND= 2490(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 381(MAXGRP= 36000) NPHI= 3136(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= 3367(MAXA= 36000) NBOND= 2922(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 3136(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= 2899(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 3136(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= 3547(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 3136(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= 2923(MAXA= 36000) NBOND= 2626(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 3136(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= 3571(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3136(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= 3022(MAXA= 36000) NBOND= 2692(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 3136(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= 3670(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 4176(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3103(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3136(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= 3751(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3136(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= 3286(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3136(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= 3934(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3136(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= 3478(MAXA= 36000) NBOND= 2996(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 3136(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= 4126(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 3136(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= 3571(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3136(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= 4219(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 3136(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= 3571(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3136(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= 4219(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 3136(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= 3763(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3136(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= 4411(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 4423(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3136(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= 3190(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 3136(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= 3622(MAXB= 36000) NTHETA= 4425(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 3136(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= 3934(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3136(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= 4582(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 4480(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3136(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= 4003(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3136(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= 4651(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3136(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= 4285(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 4381(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 3136(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= 4933(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4597(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3136(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= 4477(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 3136(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= 5125(MAXA= 36000) NBOND= 4094(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 3136(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= 4612(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4490(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3136(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= 5260(MAXA= 36000) NBOND= 4184(MAXB= 36000) NTHETA= 4706(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 3136(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= 4771(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 4543(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 3136(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= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(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= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(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= 5008(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 3136(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= 5656(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 3136(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= 5098(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 4652(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 3136(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= 5746(MAXA= 36000) NBOND= 4508(MAXB= 36000) NTHETA= 4868(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 3136(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= 4082(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3136(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= 4514(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3136(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= 4082(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3136(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= 4514(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3136(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= 5212(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4690(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 3136(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(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= 5380(MAXA= 36000) NBOND= 4264(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 3136(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= 6028(MAXA= 36000) NBOND= 4696(MAXB= 36000) NTHETA= 4962(MAXT= 36000) NGRP= 1484(MAXGRP= 36000) NPHI= 3136(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= 4334(MAXB= 36000) NTHETA= 4781(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3136(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= 4766(MAXB= 36000) NTHETA= 4997(MAXT= 36000) NGRP= 1519(MAXGRP= 36000) NPHI= 3136(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= 4334(MAXB= 36000) NTHETA= 4781(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3136(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= 4766(MAXB= 36000) NTHETA= 4997(MAXT= 36000) NGRP= 1519(MAXGRP= 36000) NPHI= 3136(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= 5596(MAXA= 36000) NBOND= 4408(MAXB= 36000) NTHETA= 4818(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 3136(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= 6244(MAXA= 36000) NBOND= 4840(MAXB= 36000) NTHETA= 5034(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 3136(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= 5692(MAXA= 36000) NBOND= 4472(MAXB= 36000) NTHETA= 4850(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 3136(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= 6340(MAXA= 36000) NBOND= 4904(MAXB= 36000) NTHETA= 5066(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 6361(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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= 5713(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3136(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 5713 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/c84/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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 3 atoms have been selected out of 5713 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5713 SELRPN: 1960 atoms have been selected out of 5713 SELRPN: 1960 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11259 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 547997 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9519.911 grad(E)=101.400 E(BOND)=284.993 E(ANGL)=90.100 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2509.988 E(ELEC)=-13382.257 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9609.404 grad(E)=101.250 E(BOND)=289.276 E(ANGL)=96.279 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2501.965 E(ELEC)=-13474.189 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9758.901 grad(E)=101.179 E(BOND)=383.941 E(ANGL)=229.953 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2472.980 E(ELEC)=-13823.041 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9936.361 grad(E)=101.062 E(BOND)=517.640 E(ANGL)=148.254 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2450.763 E(ELEC)=-14030.283 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10011.568 grad(E)=101.096 E(BOND)=762.777 E(ANGL)=99.347 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2426.815 E(ELEC)=-14277.773 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10258.739 grad(E)=101.057 E(BOND)=805.816 E(ANGL)=102.538 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2431.315 E(ELEC)=-14575.673 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10420.585 grad(E)=101.245 E(BOND)=1132.380 E(ANGL)=126.712 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2454.639 E(ELEC)=-15111.580 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10809.593 grad(E)=101.587 E(BOND)=985.477 E(ANGL)=193.706 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2513.058 E(ELEC)=-15479.100 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10810.899 grad(E)=101.523 E(BOND)=985.513 E(ANGL)=177.901 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2508.077 E(ELEC)=-15459.656 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11241.913 grad(E)=101.269 E(BOND)=933.888 E(ANGL)=164.263 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2556.119 E(ELEC)=-15873.448 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11241.922 grad(E)=101.267 E(BOND)=933.492 E(ANGL)=163.241 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2555.769 E(ELEC)=-15871.689 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11398.158 grad(E)=101.151 E(BOND)=665.812 E(ANGL)=144.085 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2542.105 E(ELEC)=-15727.426 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11409.071 grad(E)=101.063 E(BOND)=705.123 E(ANGL)=121.204 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2544.420 E(ELEC)=-15757.083 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11483.977 grad(E)=101.015 E(BOND)=614.642 E(ANGL)=103.267 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2541.241 E(ELEC)=-15720.393 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11504.352 grad(E)=101.053 E(BOND)=559.057 E(ANGL)=109.076 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2539.064 E(ELEC)=-15688.814 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11568.591 grad(E)=101.097 E(BOND)=488.478 E(ANGL)=201.384 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2520.869 E(ELEC)=-15756.587 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11572.473 grad(E)=101.051 E(BOND)=499.073 E(ANGL)=170.720 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2524.001 E(ELEC)=-15743.533 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11678.592 grad(E)=101.035 E(BOND)=453.530 E(ANGL)=165.561 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2516.986 E(ELEC)=-15791.935 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11776.199 grad(E)=101.143 E(BOND)=463.069 E(ANGL)=167.886 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2514.497 E(ELEC)=-15898.917 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548160 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11971.001 grad(E)=101.217 E(BOND)=652.758 E(ANGL)=146.738 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2490.180 E(ELEC)=-16237.942 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11971.419 grad(E)=101.202 E(BOND)=640.101 E(ANGL)=143.645 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2490.519 E(ELEC)=-16222.950 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12077.205 grad(E)=101.124 E(BOND)=892.035 E(ANGL)=135.644 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2454.347 E(ELEC)=-16536.496 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12105.305 grad(E)=101.022 E(BOND)=785.195 E(ANGL)=106.366 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2463.851 E(ELEC)=-16437.983 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12149.478 grad(E)=101.000 E(BOND)=736.796 E(ANGL)=107.677 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2459.709 E(ELEC)=-16430.926 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12172.672 grad(E)=101.024 E(BOND)=698.857 E(ANGL)=117.997 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2454.249 E(ELEC)=-16421.039 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-12236.349 grad(E)=101.087 E(BOND)=592.908 E(ANGL)=136.531 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2462.210 E(ELEC)=-16405.264 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12236.703 grad(E)=101.072 E(BOND)=598.768 E(ANGL)=132.098 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2461.505 E(ELEC)=-16406.339 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12329.516 grad(E)=101.035 E(BOND)=559.077 E(ANGL)=134.148 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2484.906 E(ELEC)=-16484.913 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12352.262 grad(E)=101.073 E(BOND)=559.228 E(ANGL)=152.955 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2511.252 E(ELEC)=-16552.963 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-12365.295 grad(E)=101.296 E(BOND)=556.405 E(ANGL)=184.689 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2529.747 E(ELEC)=-16613.402 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-12412.568 grad(E)=101.033 E(BOND)=549.474 E(ANGL)=124.724 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2519.983 E(ELEC)=-16584.014 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-12479.284 grad(E)=101.000 E(BOND)=579.661 E(ANGL)=115.597 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2530.004 E(ELEC)=-16681.812 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-12527.320 grad(E)=101.069 E(BOND)=705.599 E(ANGL)=132.285 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2558.409 E(ELEC)=-16900.878 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-12530.921 grad(E)=101.033 E(BOND)=673.055 E(ANGL)=122.893 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2551.917 E(ELEC)=-16856.052 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548673 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-12616.287 grad(E)=101.068 E(BOND)=813.967 E(ANGL)=131.328 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2602.653 E(ELEC)=-17141.500 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-12616.930 grad(E)=101.055 E(BOND)=797.867 E(ANGL)=127.771 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2597.543 E(ELEC)=-17117.376 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-12717.373 grad(E)=101.061 E(BOND)=725.615 E(ANGL)=117.697 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2649.138 E(ELEC)=-17187.089 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12717.444 grad(E)=101.067 E(BOND)=724.697 E(ANGL)=118.865 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2650.758 E(ELEC)=-17189.029 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12808.627 grad(E)=101.028 E(BOND)=658.003 E(ANGL)=131.886 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2709.393 E(ELEC)=-17285.175 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12808.900 grad(E)=101.023 E(BOND)=658.896 E(ANGL)=129.180 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2705.885 E(ELEC)=-17280.127 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5713 X-PLOR> vector do (refx=x) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 548857 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 =-12808.900 grad(E)=101.023 E(BOND)=658.896 E(ANGL)=129.180 | | E(DIHE)=912.572 E(IMPR)=0.280 E(VDW )=2705.885 E(ELEC)=-17280.127 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12906.407 grad(E)=94.084 E(BOND)=657.344 E(ANGL)=129.055 | | E(DIHE)=912.558 E(IMPR)=0.279 E(VDW )=2610.139 E(ELEC)=-17280.147 | | E(HARM)=0.001 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=60.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13521.468 grad(E)=50.964 E(BOND)=644.253 E(ANGL)=128.044 | | E(DIHE)=912.432 E(IMPR)=14.021 E(VDW )=1995.507 E(ELEC)=-17280.284 | | E(HARM)=0.058 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=61.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14032.032 grad(E)=20.497 E(BOND)=623.850 E(ANGL)=126.776 | | E(DIHE)=912.199 E(IMPR)=14.172 E(VDW )=1504.763 E(ELEC)=-17280.378 | | E(HARM)=0.407 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=62.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14199.821 grad(E)=13.665 E(BOND)=609.218 E(ANGL)=126.330 | | E(DIHE)=911.997 E(IMPR)=14.313 E(VDW )=1347.096 E(ELEC)=-17280.330 | | E(HARM)=0.955 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=67.461 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14270.438 grad(E)=12.112 E(BOND)=564.526 E(ANGL)=123.281 | | E(DIHE)=911.687 E(IMPR)=14.311 E(VDW )=1323.272 E(ELEC)=-17279.635 | | E(HARM)=1.107 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=68.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14550.093 grad(E)=5.467 E(BOND)=406.050 E(ANGL)=116.758 | | E(DIHE)=909.268 E(IMPR)=14.435 E(VDW )=1195.500 E(ELEC)=-17274.176 | | E(HARM)=3.269 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=76.889 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14639.636 grad(E)=3.988 E(BOND)=374.385 E(ANGL)=116.891 | | E(DIHE)=907.695 E(IMPR)=12.766 E(VDW )=1153.241 E(ELEC)=-17286.807 | | E(HARM)=3.914 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=76.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-14698.403 grad(E)=6.103 E(BOND)=393.423 E(ANGL)=125.929 | | E(DIHE)=905.054 E(IMPR)=10.601 E(VDW )=1089.259 E(ELEC)=-17308.045 | | E(HARM)=5.777 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=77.588 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14872.809 grad(E)=6.004 E(BOND)=393.670 E(ANGL)=144.819 | | E(DIHE)=898.990 E(IMPR)=18.593 E(VDW )=976.745 E(ELEC)=-17384.595 | | E(HARM)=11.356 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=63.086 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-14878.598 grad(E)=6.968 E(BOND)=414.617 E(ANGL)=155.348 | | E(DIHE)=897.692 E(IMPR)=20.328 E(VDW )=955.227 E(ELEC)=-17401.162 | | E(HARM)=13.192 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=60.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15053.368 grad(E)=5.835 E(BOND)=376.424 E(ANGL)=191.223 | | E(DIHE)=889.269 E(IMPR)=27.686 E(VDW )=866.683 E(ELEC)=-17475.582 | | E(HARM)=26.266 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=34.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15053.609 grad(E)=5.667 E(BOND)=373.709 E(ANGL)=188.898 | | E(DIHE)=889.557 E(IMPR)=27.336 E(VDW )=869.080 E(ELEC)=-17472.960 | | E(HARM)=25.655 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=34.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15160.459 grad(E)=5.713 E(BOND)=351.157 E(ANGL)=204.029 | | E(DIHE)=884.844 E(IMPR)=33.097 E(VDW )=817.292 E(ELEC)=-17529.441 | | E(HARM)=38.628 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=31.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-15165.991 grad(E)=4.556 E(BOND)=334.762 E(ANGL)=198.624 | | E(DIHE)=885.675 E(IMPR)=31.877 E(VDW )=825.963 E(ELEC)=-17519.243 | | E(HARM)=35.949 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=32.316 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-15268.311 grad(E)=3.158 E(BOND)=330.384 E(ANGL)=221.847 | | E(DIHE)=882.572 E(IMPR)=37.191 E(VDW )=783.147 E(ELEC)=-17613.406 | | E(HARM)=50.088 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=32.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15285.097 grad(E)=4.268 E(BOND)=356.045 E(ANGL)=243.040 | | E(DIHE)=880.832 E(IMPR)=41.199 E(VDW )=760.706 E(ELEC)=-17669.958 | | E(HARM)=60.157 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=33.065 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-15345.102 grad(E)=5.781 E(BOND)=416.469 E(ANGL)=259.326 | | E(DIHE)=877.625 E(IMPR)=53.333 E(VDW )=707.200 E(ELEC)=-17793.020 | | E(HARM)=89.073 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=39.105 | | 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= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-15357.395 grad(E)=3.950 E(BOND)=377.004 E(ANGL)=250.228 | | E(DIHE)=878.517 E(IMPR)=49.574 E(VDW )=721.310 E(ELEC)=-17757.293 | | E(HARM)=79.846 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=37.115 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15434.506 grad(E)=3.022 E(BOND)=384.928 E(ANGL)=232.300 | | E(DIHE)=877.441 E(IMPR)=51.024 E(VDW )=697.183 E(ELEC)=-17815.859 | | E(HARM)=93.906 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=42.404 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15438.695 grad(E)=3.732 E(BOND)=399.825 E(ANGL)=230.294 | | E(DIHE)=877.137 E(IMPR)=51.609 E(VDW )=690.826 E(ELEC)=-17832.887 | | E(HARM)=98.459 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=44.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-15512.544 grad(E)=3.682 E(BOND)=406.074 E(ANGL)=225.612 | | E(DIHE)=876.561 E(IMPR)=54.000 E(VDW )=677.772 E(ELEC)=-17915.658 | | E(HARM)=116.705 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=43.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15512.585 grad(E)=3.773 E(BOND)=407.376 E(ANGL)=225.952 | | E(DIHE)=876.549 E(IMPR)=54.071 E(VDW )=677.501 E(ELEC)=-17917.678 | | E(HARM)=117.196 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=43.926 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15582.043 grad(E)=3.470 E(BOND)=362.401 E(ANGL)=214.994 | | E(DIHE)=876.435 E(IMPR)=54.620 E(VDW )=676.783 E(ELEC)=-17948.934 | | E(HARM)=138.484 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=40.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15582.286 grad(E)=3.268 E(BOND)=362.186 E(ANGL)=214.655 | | E(DIHE)=876.435 E(IMPR)=54.552 E(VDW )=676.671 E(ELEC)=-17947.201 | | E(HARM)=137.174 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=40.443 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15626.032 grad(E)=3.504 E(BOND)=339.269 E(ANGL)=200.366 | | E(DIHE)=876.881 E(IMPR)=52.966 E(VDW )=687.634 E(ELEC)=-17974.475 | | E(HARM)=148.984 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=39.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-15627.187 grad(E)=2.995 E(BOND)=337.077 E(ANGL)=201.080 | | E(DIHE)=876.811 E(IMPR)=53.112 E(VDW )=685.924 E(ELEC)=-17970.707 | | E(HARM)=147.202 E(CDIH)=2.847 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-15676.559 grad(E)=2.642 E(BOND)=337.179 E(ANGL)=194.753 | | E(DIHE)=876.814 E(IMPR)=52.732 E(VDW )=691.571 E(ELEC)=-18027.058 | | E(HARM)=156.429 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=38.579 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15681.401 grad(E)=3.531 E(BOND)=347.588 E(ANGL)=196.208 | | E(DIHE)=876.833 E(IMPR)=52.738 E(VDW )=694.481 E(ELEC)=-18051.126 | | E(HARM)=160.805 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-15743.415 grad(E)=2.917 E(BOND)=352.677 E(ANGL)=180.507 | | E(DIHE)=875.292 E(IMPR)=51.946 E(VDW )=696.430 E(ELEC)=-18120.621 | | E(HARM)=178.226 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=39.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15744.637 grad(E)=3.323 E(BOND)=359.220 E(ANGL)=180.113 | | E(DIHE)=875.050 E(IMPR)=51.925 E(VDW )=697.087 E(ELEC)=-18131.890 | | E(HARM)=181.348 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=39.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-15795.662 grad(E)=3.375 E(BOND)=372.420 E(ANGL)=182.438 | | E(DIHE)=872.790 E(IMPR)=52.291 E(VDW )=698.205 E(ELEC)=-18222.201 | | E(HARM)=202.393 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=42.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15796.042 grad(E)=3.104 E(BOND)=368.282 E(ANGL)=181.447 | | E(DIHE)=872.965 E(IMPR)=52.229 E(VDW )=697.938 E(ELEC)=-18215.045 | | E(HARM)=200.597 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=41.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15837.877 grad(E)=3.026 E(BOND)=382.407 E(ANGL)=194.051 | | E(DIHE)=870.819 E(IMPR)=52.249 E(VDW )=700.953 E(ELEC)=-18302.571 | | E(HARM)=218.034 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=43.606 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15838.069 grad(E)=2.828 E(BOND)=379.517 E(ANGL)=192.720 | | E(DIHE)=870.954 E(IMPR)=52.228 E(VDW )=700.659 E(ELEC)=-18297.020 | | E(HARM)=216.857 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=43.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15878.687 grad(E)=2.401 E(BOND)=372.069 E(ANGL)=186.290 | | E(DIHE)=869.021 E(IMPR)=51.835 E(VDW )=705.182 E(ELEC)=-18338.578 | | E(HARM)=227.915 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=44.707 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15880.141 grad(E)=2.862 E(BOND)=375.789 E(ANGL)=186.389 | | E(DIHE)=868.583 E(IMPR)=51.828 E(VDW )=706.443 E(ELEC)=-18348.092 | | E(HARM)=230.663 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=45.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-15920.846 grad(E)=3.080 E(BOND)=380.191 E(ANGL)=184.148 | | E(DIHE)=866.346 E(IMPR)=51.257 E(VDW )=713.898 E(ELEC)=-18407.235 | | E(HARM)=241.383 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=45.295 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15920.885 grad(E)=2.989 E(BOND)=379.162 E(ANGL)=183.968 | | E(DIHE)=866.411 E(IMPR)=51.260 E(VDW )=713.643 E(ELEC)=-18405.450 | | E(HARM)=241.022 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=45.280 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15964.713 grad(E)=2.611 E(BOND)=376.874 E(ANGL)=189.700 | | E(DIHE)=864.899 E(IMPR)=50.141 E(VDW )=723.268 E(ELEC)=-18465.383 | | E(HARM)=250.262 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=42.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16214.975 grad(E)=2.676 E(BOND)=376.874 E(ANGL)=189.700 | | E(DIHE)=864.899 E(IMPR)=50.141 E(VDW )=723.268 E(ELEC)=-18465.383 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=42.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16223.745 grad(E)=2.077 E(BOND)=369.363 E(ANGL)=186.978 | | E(DIHE)=864.854 E(IMPR)=50.293 E(VDW )=723.337 E(ELEC)=-18463.648 | | E(HARM)=0.006 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=42.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16235.258 grad(E)=2.010 E(BOND)=358.946 E(ANGL)=181.022 | | E(DIHE)=864.718 E(IMPR)=50.778 E(VDW )=723.606 E(ELEC)=-18458.340 | | E(HARM)=0.094 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16252.906 grad(E)=1.534 E(BOND)=355.010 E(ANGL)=179.053 | | E(DIHE)=864.300 E(IMPR)=51.357 E(VDW )=722.879 E(ELEC)=-18468.169 | | E(HARM)=0.243 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=40.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16260.204 grad(E)=2.325 E(BOND)=359.706 E(ANGL)=179.295 | | E(DIHE)=863.818 E(IMPR)=52.162 E(VDW )=722.251 E(ELEC)=-18479.712 | | E(HARM)=0.599 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=39.859 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16289.377 grad(E)=2.024 E(BOND)=361.618 E(ANGL)=183.156 | | E(DIHE)=862.783 E(IMPR)=55.294 E(VDW )=718.639 E(ELEC)=-18513.646 | | E(HARM)=1.846 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=38.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16290.193 grad(E)=2.378 E(BOND)=365.145 E(ANGL)=185.148 | | E(DIHE)=862.582 E(IMPR)=55.987 E(VDW )=718.060 E(ELEC)=-18520.384 | | E(HARM)=2.203 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=37.764 | | 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= 0.0006 ----------------------- | Etotal =-16319.009 grad(E)=2.480 E(BOND)=361.050 E(ANGL)=189.421 | | E(DIHE)=860.765 E(IMPR)=59.664 E(VDW )=711.037 E(ELEC)=-18548.013 | | E(HARM)=5.143 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=37.362 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16319.047 grad(E)=2.394 E(BOND)=360.565 E(ANGL)=188.977 | | E(DIHE)=860.829 E(IMPR)=59.522 E(VDW )=711.252 E(ELEC)=-18547.049 | | E(HARM)=5.013 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=37.371 | | 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= 0.0006 ----------------------- | Etotal =-16347.684 grad(E)=2.342 E(BOND)=370.077 E(ANGL)=206.252 | | E(DIHE)=859.524 E(IMPR)=63.324 E(VDW )=706.665 E(ELEC)=-18603.640 | | E(HARM)=9.193 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16347.684 grad(E)=2.342 E(BOND)=370.079 E(ANGL)=206.254 | | E(DIHE)=859.524 E(IMPR)=63.324 E(VDW )=706.665 E(ELEC)=-18603.644 | | E(HARM)=9.194 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16373.765 grad(E)=2.262 E(BOND)=374.958 E(ANGL)=223.389 | | E(DIHE)=857.864 E(IMPR)=66.301 E(VDW )=705.552 E(ELEC)=-18657.351 | | E(HARM)=14.695 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=38.921 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16373.826 grad(E)=2.155 E(BOND)=373.816 E(ANGL)=222.394 | | E(DIHE)=857.939 E(IMPR)=66.153 E(VDW )=705.567 E(ELEC)=-18654.868 | | E(HARM)=14.402 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=38.874 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16396.631 grad(E)=2.172 E(BOND)=368.260 E(ANGL)=228.238 | | E(DIHE)=856.335 E(IMPR)=67.697 E(VDW )=706.365 E(ELEC)=-18684.280 | | E(HARM)=20.022 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=38.803 | | 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= 0.0000 ----------------------- | Etotal =-16396.646 grad(E)=2.228 E(BOND)=368.528 E(ANGL)=228.518 | | E(DIHE)=856.293 E(IMPR)=67.741 E(VDW )=706.399 E(ELEC)=-18685.062 | | E(HARM)=20.190 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=38.803 | | 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= 0.0005 ----------------------- | Etotal =-16427.034 grad(E)=2.036 E(BOND)=373.744 E(ANGL)=239.445 | | E(DIHE)=854.719 E(IMPR)=69.159 E(VDW )=711.154 E(ELEC)=-18742.178 | | E(HARM)=27.174 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=37.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16430.674 grad(E)=2.824 E(BOND)=383.766 E(ANGL)=247.226 | | E(DIHE)=853.965 E(IMPR)=69.924 E(VDW )=713.764 E(ELEC)=-18770.156 | | E(HARM)=31.139 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=37.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16475.154 grad(E)=2.346 E(BOND)=381.156 E(ANGL)=255.209 | | E(DIHE)=852.035 E(IMPR)=71.005 E(VDW )=724.437 E(ELEC)=-18843.920 | | E(HARM)=44.925 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=36.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16479.495 grad(E)=3.111 E(BOND)=389.529 E(ANGL)=261.518 | | E(DIHE)=851.238 E(IMPR)=71.579 E(VDW )=729.455 E(ELEC)=-18875.673 | | E(HARM)=51.851 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=35.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16521.677 grad(E)=3.477 E(BOND)=390.627 E(ANGL)=265.075 | | E(DIHE)=848.912 E(IMPR)=71.810 E(VDW )=745.808 E(ELEC)=-18960.835 | | E(HARM)=77.924 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=35.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-16522.377 grad(E)=3.075 E(BOND)=386.642 E(ANGL)=263.770 | | E(DIHE)=849.171 E(IMPR)=71.750 E(VDW )=743.816 E(ELEC)=-18951.073 | | E(HARM)=74.627 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=35.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16573.038 grad(E)=2.559 E(BOND)=390.703 E(ANGL)=268.368 | | E(DIHE)=847.260 E(IMPR)=70.682 E(VDW )=758.677 E(ELEC)=-19047.930 | | E(HARM)=100.511 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=36.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16575.169 grad(E)=3.106 E(BOND)=399.356 E(ANGL)=271.290 | | E(DIHE)=846.789 E(IMPR)=70.515 E(VDW )=762.753 E(ELEC)=-19072.621 | | E(HARM)=107.832 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=36.725 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16621.186 grad(E)=3.340 E(BOND)=403.536 E(ANGL)=269.032 | | E(DIHE)=844.459 E(IMPR)=69.557 E(VDW )=785.061 E(ELEC)=-19181.626 | | E(HARM)=146.999 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-16621.898 grad(E)=2.955 E(BOND)=398.917 E(ANGL)=268.322 | | E(DIHE)=844.707 E(IMPR)=69.613 E(VDW )=782.427 E(ELEC)=-19169.505 | | E(HARM)=142.297 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=38.689 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16660.793 grad(E)=2.776 E(BOND)=391.546 E(ANGL)=253.498 | | E(DIHE)=843.054 E(IMPR)=68.902 E(VDW )=802.871 E(ELEC)=-19240.882 | | E(HARM)=176.816 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=40.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16661.062 grad(E)=2.552 E(BOND)=389.777 E(ANGL)=254.051 | | E(DIHE)=843.177 E(IMPR)=68.931 E(VDW )=801.213 E(ELEC)=-19235.370 | | E(HARM)=173.988 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=40.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16690.026 grad(E)=2.350 E(BOND)=392.063 E(ANGL)=250.815 | | E(DIHE)=841.766 E(IMPR)=68.252 E(VDW )=816.049 E(ELEC)=-19302.754 | | E(HARM)=198.799 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=42.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16690.034 grad(E)=2.311 E(BOND)=391.690 E(ANGL)=250.777 | | E(DIHE)=841.788 E(IMPR)=68.260 E(VDW )=815.799 E(ELEC)=-19301.661 | | E(HARM)=198.378 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=42.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16716.692 grad(E)=2.051 E(BOND)=390.677 E(ANGL)=244.972 | | E(DIHE)=840.778 E(IMPR)=68.474 E(VDW )=827.088 E(ELEC)=-19351.861 | | E(HARM)=218.162 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=42.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16717.120 grad(E)=2.319 E(BOND)=392.930 E(ANGL)=244.768 | | E(DIHE)=840.637 E(IMPR)=68.531 E(VDW )=828.793 E(ELEC)=-19359.099 | | E(HARM)=221.139 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=43.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16740.627 grad(E)=2.276 E(BOND)=387.818 E(ANGL)=234.023 | | E(DIHE)=839.393 E(IMPR)=69.174 E(VDW )=843.235 E(ELEC)=-19403.934 | | E(HARM)=243.830 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=43.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-16741.037 grad(E)=1.996 E(BOND)=386.210 E(ANGL)=234.644 | | E(DIHE)=839.533 E(IMPR)=69.076 E(VDW )=841.480 E(ELEC)=-19398.727 | | E(HARM)=241.090 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=42.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16759.287 grad(E)=1.790 E(BOND)=387.115 E(ANGL)=233.903 | | E(DIHE)=838.522 E(IMPR)=70.061 E(VDW )=851.563 E(ELEC)=-19440.247 | | E(HARM)=254.953 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=42.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16759.306 grad(E)=1.847 E(BOND)=387.564 E(ANGL)=233.980 | | E(DIHE)=838.489 E(IMPR)=70.097 E(VDW )=851.910 E(ELEC)=-19441.621 | | E(HARM)=255.427 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=42.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16776.245 grad(E)=1.751 E(BOND)=388.033 E(ANGL)=235.605 | | E(DIHE)=837.356 E(IMPR)=70.940 E(VDW )=856.991 E(ELEC)=-19476.237 | | E(HARM)=266.467 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=42.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16776.357 grad(E)=1.898 E(BOND)=389.068 E(ANGL)=235.985 | | E(DIHE)=837.257 E(IMPR)=71.025 E(VDW )=857.472 E(ELEC)=-19479.302 | | E(HARM)=267.480 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=42.610 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16793.353 grad(E)=1.832 E(BOND)=389.361 E(ANGL)=237.962 | | E(DIHE)=835.823 E(IMPR)=72.290 E(VDW )=858.951 E(ELEC)=-19511.016 | | E(HARM)=278.511 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.353 grad(E)=1.832 E(BOND)=389.360 E(ANGL)=237.961 | | E(DIHE)=835.823 E(IMPR)=72.290 E(VDW )=858.951 E(ELEC)=-19511.014 | | E(HARM)=278.510 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16811.211 grad(E)=1.649 E(BOND)=393.767 E(ANGL)=244.961 | | E(DIHE)=834.213 E(IMPR)=73.486 E(VDW )=859.197 E(ELEC)=-19548.708 | | E(HARM)=287.508 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=41.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23575 -25.06658 25.68945 velocity [A/ps] : 0.00572 -0.00577 0.00112 ang. mom. [amu A/ps] : 144846.89262 -10852.51900 113069.49813 kin. ener. [Kcal/mol] : 0.02296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23575 -25.06658 25.68945 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15406.122 E(kin)=1692.597 temperature=99.394 | | Etotal =-17098.719 grad(E)=1.733 E(BOND)=393.767 E(ANGL)=244.961 | | E(DIHE)=834.213 E(IMPR)=73.486 E(VDW )=859.197 E(ELEC)=-19548.708 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=41.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13783.243 E(kin)=1492.356 temperature=87.635 | | Etotal =-15275.598 grad(E)=16.543 E(BOND)=955.972 E(ANGL)=613.865 | | E(DIHE)=825.441 E(IMPR)=91.841 E(VDW )=806.488 E(ELEC)=-19166.183 | | E(HARM)=544.154 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=48.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14403.145 E(kin)=1441.177 temperature=84.630 | | Etotal =-15844.322 grad(E)=13.620 E(BOND)=728.713 E(ANGL)=517.303 | | E(DIHE)=830.133 E(IMPR)=82.779 E(VDW )=879.952 E(ELEC)=-19351.035 | | E(HARM)=418.271 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=45.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=510.414 E(kin)=173.006 temperature=10.159 | | Etotal =420.046 grad(E)=2.401 E(BOND)=96.522 E(ANGL)=85.509 | | E(DIHE)=2.528 E(IMPR)=5.129 E(VDW )=39.840 E(ELEC)=144.515 | | E(HARM)=184.748 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14000.425 E(kin)=1706.966 temperature=100.237 | | Etotal =-15707.391 grad(E)=15.813 E(BOND)=729.474 E(ANGL)=600.486 | | E(DIHE)=829.418 E(IMPR)=87.641 E(VDW )=954.833 E(ELEC)=-19468.218 | | E(HARM)=500.714 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13860.525 E(kin)=1746.742 temperature=102.573 | | Etotal =-15607.267 grad(E)=14.949 E(BOND)=777.765 E(ANGL)=572.017 | | E(DIHE)=827.379 E(IMPR)=91.442 E(VDW )=882.798 E(ELEC)=-19360.249 | | E(HARM)=549.455 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=47.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.856 E(kin)=121.462 temperature=7.133 | | Etotal =142.714 grad(E)=1.567 E(BOND)=84.419 E(ANGL)=63.797 | | E(DIHE)=0.990 E(IMPR)=2.219 E(VDW )=47.617 E(ELEC)=117.666 | | E(HARM)=31.629 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14131.835 E(kin)=1593.959 temperature=93.601 | | Etotal =-15725.795 grad(E)=14.284 E(BOND)=753.239 E(ANGL)=544.660 | | E(DIHE)=828.756 E(IMPR)=87.110 E(VDW )=881.375 E(ELEC)=-19355.642 | | E(HARM)=483.863 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=46.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=454.695 E(kin)=213.739 temperature=12.551 | | Etotal =335.339 grad(E)=2.134 E(BOND)=93.931 E(ANGL)=80.245 | | E(DIHE)=2.362 E(IMPR)=5.863 E(VDW )=43.924 E(ELEC)=131.857 | | E(HARM)=147.879 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13982.215 E(kin)=1792.446 temperature=105.257 | | Etotal =-15774.661 grad(E)=13.694 E(BOND)=703.453 E(ANGL)=522.300 | | E(DIHE)=843.220 E(IMPR)=88.618 E(VDW )=849.939 E(ELEC)=-19355.962 | | E(HARM)=519.138 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=48.896 | | 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)=-13993.290 E(kin)=1702.356 temperature=99.967 | | Etotal =-15695.646 grad(E)=14.585 E(BOND)=759.588 E(ANGL)=562.075 | | E(DIHE)=834.714 E(IMPR)=88.732 E(VDW )=897.498 E(ELEC)=-19398.740 | | E(HARM)=506.714 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=48.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.302 E(kin)=99.644 temperature=5.851 | | Etotal =95.618 grad(E)=1.273 E(BOND)=72.599 E(ANGL)=43.105 | | E(DIHE)=4.334 E(IMPR)=0.940 E(VDW )=32.629 E(ELEC)=29.371 | | E(HARM)=10.130 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=3.747 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14085.653 E(kin)=1630.092 temperature=95.723 | | Etotal =-15715.745 grad(E)=14.385 E(BOND)=755.356 E(ANGL)=550.465 | | E(DIHE)=830.742 E(IMPR)=87.651 E(VDW )=886.749 E(ELEC)=-19370.008 | | E(HARM)=491.480 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=47.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=377.061 E(kin)=190.728 temperature=11.200 | | Etotal =279.674 grad(E)=1.896 E(BOND)=87.452 E(ANGL)=70.566 | | E(DIHE)=4.227 E(IMPR)=4.878 E(VDW )=41.217 E(ELEC)=110.865 | | E(HARM)=121.364 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14105.933 E(kin)=1641.826 temperature=96.412 | | Etotal =-15747.760 grad(E)=14.768 E(BOND)=788.326 E(ANGL)=548.463 | | E(DIHE)=835.246 E(IMPR)=83.807 E(VDW )=905.045 E(ELEC)=-19455.471 | | E(HARM)=494.377 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=47.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14050.017 E(kin)=1721.723 temperature=101.104 | | Etotal =-15771.740 grad(E)=14.496 E(BOND)=742.994 E(ANGL)=540.377 | | E(DIHE)=839.433 E(IMPR)=86.236 E(VDW )=867.124 E(ELEC)=-19399.395 | | E(HARM)=501.271 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=45.671 | | 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)=31.953 E(kin)=69.956 temperature=4.108 | | Etotal =70.205 grad(E)=0.679 E(BOND)=60.251 E(ANGL)=26.746 | | E(DIHE)=1.585 E(IMPR)=1.934 E(VDW )=24.183 E(ELEC)=35.851 | | E(HARM)=8.678 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14076.744 E(kin)=1652.999 temperature=97.068 | | Etotal =-15729.744 grad(E)=14.413 E(BOND)=752.265 E(ANGL)=547.943 | | E(DIHE)=832.915 E(IMPR)=87.297 E(VDW )=881.843 E(ELEC)=-19377.355 | | E(HARM)=493.928 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=46.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=327.299 E(kin)=173.438 temperature=10.185 | | Etotal =245.933 grad(E)=1.677 E(BOND)=81.683 E(ANGL)=62.711 | | E(DIHE)=5.310 E(IMPR)=4.377 E(VDW )=38.634 E(ELEC)=98.496 | | E(HARM)=105.279 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23458 -25.06311 25.68967 velocity [A/ps] : -0.02235 0.00671 -0.04430 ang. mom. [amu A/ps] :-166678.76744 18371.82523 -59102.14911 kin. ener. [Kcal/mol] : 0.85587 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23458 -25.06311 25.68967 velocity [A/ps] : 0.01338 0.01652 -0.01980 ang. mom. [amu A/ps] : 132073.21841 196879.85920 163969.35991 kin. ener. [Kcal/mol] : 0.28800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23458 -25.06311 25.68967 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12796.562 E(kin)=3445.576 temperature=202.333 | | Etotal =-16242.137 grad(E)=14.540 E(BOND)=788.326 E(ANGL)=548.463 | | E(DIHE)=835.246 E(IMPR)=83.807 E(VDW )=905.045 E(ELEC)=-19455.471 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=47.348 | | 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 551612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10563.723 E(kin)=3202.339 temperature=188.050 | | Etotal =-13766.062 grad(E)=23.550 E(BOND)=1508.109 E(ANGL)=1031.797 | | E(DIHE)=828.819 E(IMPR)=113.836 E(VDW )=851.680 E(ELEC)=-19184.201 | | E(HARM)=1014.656 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=61.571 | | 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)=-11437.438 E(kin)=3040.347 temperature=178.537 | | Etotal =-14477.785 grad(E)=21.347 E(BOND)=1227.082 E(ANGL)=897.239 | | E(DIHE)=835.982 E(IMPR)=95.286 E(VDW )=939.223 E(ELEC)=-19327.708 | | E(HARM)=797.528 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=50.480 | | 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)=731.486 E(kin)=215.903 temperature=12.678 | | Etotal =612.525 grad(E)=1.863 E(BOND)=123.444 E(ANGL)=112.317 | | E(DIHE)=4.473 E(IMPR)=9.626 E(VDW )=58.239 E(ELEC)=137.446 | | E(HARM)=344.460 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10712.399 E(kin)=3433.920 temperature=201.649 | | Etotal =-14146.320 grad(E)=23.622 E(BOND)=1270.418 E(ANGL)=1030.040 | | E(DIHE)=832.021 E(IMPR)=98.586 E(VDW )=980.142 E(ELEC)=-19298.734 | | E(HARM)=877.953 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10619.923 E(kin)=3437.960 temperature=201.886 | | Etotal =-14057.884 grad(E)=22.798 E(BOND)=1327.193 E(ANGL)=979.356 | | E(DIHE)=832.405 E(IMPR)=106.760 E(VDW )=901.029 E(ELEC)=-19208.446 | | E(HARM)=941.638 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=54.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.806 E(kin)=113.446 temperature=6.662 | | Etotal =122.832 grad(E)=1.082 E(BOND)=80.369 E(ANGL)=66.931 | | E(DIHE)=2.171 E(IMPR)=3.057 E(VDW )=32.990 E(ELEC)=58.909 | | E(HARM)=25.118 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11028.681 E(kin)=3239.154 temperature=190.211 | | Etotal =-14267.835 grad(E)=22.073 E(BOND)=1277.138 E(ANGL)=938.298 | | E(DIHE)=834.194 E(IMPR)=101.023 E(VDW )=920.126 E(ELEC)=-19268.077 | | E(HARM)=869.583 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=52.545 | | 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 100 steps ----------------------- | E(kin)+E(total)=660.273 E(kin)=263.184 temperature=15.455 | | Etotal =489.098 grad(E)=1.688 E(BOND)=115.561 E(ANGL)=101.160 | | E(DIHE)=3.944 E(IMPR)=9.161 E(VDW )=51.036 E(ELEC)=121.395 | | E(HARM)=254.625 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10679.480 E(kin)=3397.775 temperature=199.526 | | Etotal =-14077.255 grad(E)=22.496 E(BOND)=1300.940 E(ANGL)=944.707 | | E(DIHE)=837.044 E(IMPR)=103.462 E(VDW )=855.112 E(ELEC)=-19126.197 | | E(HARM)=943.426 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=58.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10732.175 E(kin)=3398.433 temperature=199.565 | | Etotal =-14130.608 grad(E)=22.573 E(BOND)=1305.660 E(ANGL)=966.815 | | E(DIHE)=835.704 E(IMPR)=98.020 E(VDW )=929.251 E(ELEC)=-19214.234 | | E(HARM)=889.110 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=52.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.881 E(kin)=97.787 temperature=5.742 | | Etotal =101.985 grad(E)=0.921 E(BOND)=68.954 E(ANGL)=51.655 | | E(DIHE)=1.142 E(IMPR)=3.703 E(VDW )=52.121 E(ELEC)=57.010 | | E(HARM)=33.033 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10929.845 E(kin)=3292.247 temperature=193.329 | | Etotal =-14222.092 grad(E)=22.240 E(BOND)=1286.645 E(ANGL)=947.803 | | E(DIHE)=834.697 E(IMPR)=100.022 E(VDW )=923.168 E(ELEC)=-19250.129 | | E(HARM)=876.092 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=52.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=557.221 E(kin)=234.526 temperature=13.772 | | Etotal =408.815 grad(E)=1.496 E(BOND)=103.289 E(ANGL)=88.839 | | E(DIHE)=3.364 E(IMPR)=7.907 E(VDW )=51.580 E(ELEC)=107.481 | | E(HARM)=208.976 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=5.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10799.262 E(kin)=3480.361 temperature=204.376 | | Etotal =-14279.624 grad(E)=21.853 E(BOND)=1292.885 E(ANGL)=892.355 | | E(DIHE)=839.131 E(IMPR)=95.487 E(VDW )=951.190 E(ELEC)=-19296.060 | | E(HARM)=881.215 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=55.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10738.374 E(kin)=3428.300 temperature=201.319 | | Etotal =-14166.674 grad(E)=22.582 E(BOND)=1305.746 E(ANGL)=961.362 | | E(DIHE)=838.000 E(IMPR)=99.990 E(VDW )=907.167 E(ELEC)=-19240.388 | | E(HARM)=899.480 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=54.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.414 E(kin)=70.314 temperature=4.129 | | Etotal =79.485 grad(E)=0.588 E(BOND)=64.348 E(ANGL)=36.784 | | E(DIHE)=1.241 E(IMPR)=3.845 E(VDW )=27.550 E(ELEC)=48.122 | | E(HARM)=23.847 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=1.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10881.978 E(kin)=3326.260 temperature=195.326 | | Etotal =-14208.238 grad(E)=22.325 E(BOND)=1291.420 E(ANGL)=951.193 | | E(DIHE)=835.523 E(IMPR)=100.014 E(VDW )=919.167 E(ELEC)=-19247.694 | | E(HARM)=881.939 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=52.953 | | 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 200 steps ----------------------- | E(kin)+E(total)=490.141 E(kin)=214.380 temperature=12.589 | | Etotal =357.075 grad(E)=1.336 E(BOND)=95.420 E(ANGL)=79.322 | | E(DIHE)=3.304 E(IMPR)=7.112 E(VDW )=47.256 E(ELEC)=96.233 | | E(HARM)=181.653 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=4.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23322 -25.06324 25.68687 velocity [A/ps] : -0.02647 0.02826 -0.03841 ang. mom. [amu A/ps] : 77825.94177 47688.29963 46948.07388 kin. ener. [Kcal/mol] : 1.01542 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23322 -25.06324 25.68687 velocity [A/ps] : 0.01121 0.00823 0.00832 ang. mom. [amu A/ps] :-132419.25950 175881.50411 2380.40560 kin. ener. [Kcal/mol] : 0.08962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23322 -25.06324 25.68687 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9965.572 E(kin)=5195.267 temperature=305.079 | | Etotal =-15160.838 grad(E)=21.445 E(BOND)=1292.885 E(ANGL)=892.355 | | E(DIHE)=839.131 E(IMPR)=95.487 E(VDW )=951.190 E(ELEC)=-19296.060 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=55.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7091.886 E(kin)=4951.539 temperature=290.767 | | Etotal =-12043.425 grad(E)=29.586 E(BOND)=2040.954 E(ANGL)=1407.787 | | E(DIHE)=834.102 E(IMPR)=125.987 E(VDW )=841.134 E(ELEC)=-18772.733 | | E(HARM)=1414.454 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=56.459 | | 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)=-8290.587 E(kin)=4637.540 temperature=272.328 | | Etotal =-12928.126 grad(E)=27.474 E(BOND)=1779.515 E(ANGL)=1272.936 | | E(DIHE)=838.013 E(IMPR)=108.613 E(VDW )=971.651 E(ELEC)=-19074.911 | | E(HARM)=1109.373 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=57.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=947.312 E(kin)=242.243 temperature=14.225 | | Etotal =823.843 grad(E)=1.741 E(BOND)=152.685 E(ANGL)=125.360 | | E(DIHE)=2.075 E(IMPR)=9.581 E(VDW )=67.614 E(ELEC)=180.012 | | E(HARM)=474.941 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7210.347 E(kin)=5106.572 temperature=299.871 | | Etotal =-12316.919 grad(E)=30.056 E(BOND)=1945.078 E(ANGL)=1462.974 | | E(DIHE)=827.808 E(IMPR)=109.363 E(VDW )=984.950 E(ELEC)=-18996.729 | | E(HARM)=1275.508 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=62.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7138.498 E(kin)=5134.547 temperature=301.514 | | Etotal =-12273.045 grad(E)=29.194 E(BOND)=1937.063 E(ANGL)=1402.411 | | E(DIHE)=831.221 E(IMPR)=119.701 E(VDW )=888.113 E(ELEC)=-18841.225 | | E(HARM)=1320.692 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=58.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.784 E(kin)=106.368 temperature=6.246 | | Etotal =110.225 grad(E)=0.754 E(BOND)=71.297 E(ANGL)=67.393 | | E(DIHE)=2.876 E(IMPR)=5.068 E(VDW )=48.841 E(ELEC)=78.257 | | E(HARM)=31.362 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7714.542 E(kin)=4886.044 temperature=286.921 | | Etotal =-12600.586 grad(E)=28.334 E(BOND)=1858.289 E(ANGL)=1337.673 | | E(DIHE)=834.617 E(IMPR)=114.157 E(VDW )=929.882 E(ELEC)=-18958.068 | | E(HARM)=1215.033 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=58.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=883.879 E(kin)=311.050 temperature=18.266 | | Etotal =672.842 grad(E)=1.594 E(BOND)=142.840 E(ANGL)=119.664 | | E(DIHE)=4.222 E(IMPR)=9.460 E(VDW )=72.272 E(ELEC)=181.429 | | E(HARM)=352.761 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=4.879 | | 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 552590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7223.186 E(kin)=5105.838 temperature=299.828 | | Etotal =-12329.024 grad(E)=28.940 E(BOND)=1914.187 E(ANGL)=1367.886 | | E(DIHE)=840.707 E(IMPR)=121.386 E(VDW )=959.671 E(ELEC)=-18901.493 | | E(HARM)=1301.385 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=56.818 | | 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)=-7266.184 E(kin)=5108.676 temperature=299.994 | | Etotal =-12374.860 grad(E)=28.957 E(BOND)=1919.446 E(ANGL)=1382.390 | | E(DIHE)=837.721 E(IMPR)=111.376 E(VDW )=960.975 E(ELEC)=-18909.375 | | E(HARM)=1251.786 E(CDIH)=10.736 E(NCS )=0.000 E(NOE )=60.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.835 E(kin)=101.318 temperature=5.950 | | Etotal =102.588 grad(E)=0.778 E(BOND)=64.134 E(ANGL)=62.120 | | E(DIHE)=3.930 E(IMPR)=2.539 E(VDW )=20.023 E(ELEC)=33.129 | | E(HARM)=22.248 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7565.089 E(kin)=4960.254 temperature=291.279 | | Etotal =-12525.344 grad(E)=28.541 E(BOND)=1878.675 E(ANGL)=1352.579 | | E(DIHE)=835.652 E(IMPR)=113.230 E(VDW )=940.246 E(ELEC)=-18941.837 | | E(HARM)=1227.284 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=58.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=752.194 E(kin)=280.959 temperature=16.499 | | Etotal =562.709 grad(E)=1.408 E(BOND)=125.716 E(ANGL)=106.193 | | E(DIHE)=4.379 E(IMPR)=7.970 E(VDW )=61.892 E(ELEC)=151.120 | | E(HARM)=288.834 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7235.374 E(kin)=5293.364 temperature=310.840 | | Etotal =-12528.739 grad(E)=27.982 E(BOND)=1886.073 E(ANGL)=1314.359 | | E(DIHE)=843.460 E(IMPR)=118.883 E(VDW )=902.486 E(ELEC)=-18902.568 | | E(HARM)=1238.805 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=58.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7202.878 E(kin)=5115.245 temperature=300.380 | | Etotal =-12318.124 grad(E)=28.996 E(BOND)=1927.913 E(ANGL)=1397.431 | | E(DIHE)=844.175 E(IMPR)=115.946 E(VDW )=934.755 E(ELEC)=-18912.371 | | E(HARM)=1305.740 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=57.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.026 E(kin)=79.965 temperature=4.696 | | Etotal =81.350 grad(E)=0.641 E(BOND)=51.371 E(ANGL)=52.745 | | E(DIHE)=3.027 E(IMPR)=4.212 E(VDW )=12.288 E(ELEC)=21.692 | | E(HARM)=19.035 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=6.198 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7474.537 E(kin)=4999.002 temperature=293.554 | | Etotal =-12473.539 grad(E)=28.655 E(BOND)=1890.984 E(ANGL)=1363.792 | | E(DIHE)=837.782 E(IMPR)=113.909 E(VDW )=938.873 E(ELEC)=-18934.471 | | E(HARM)=1246.898 E(CDIH)=10.266 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=670.072 E(kin)=255.550 temperature=15.007 | | Etotal =497.179 grad(E)=1.276 E(BOND)=113.875 E(ANGL)=97.624 | | E(DIHE)=5.504 E(IMPR)=7.312 E(VDW )=54.003 E(ELEC)=131.940 | | E(HARM)=252.614 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23781 -25.06363 25.69218 velocity [A/ps] : -0.01160 -0.04377 0.01027 ang. mom. [amu A/ps] : 67275.81787 -15757.97554 35798.88936 kin. ener. [Kcal/mol] : 0.73590 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23781 -25.06363 25.69218 velocity [A/ps] : 0.03495 -0.02035 -0.00758 ang. mom. [amu A/ps] : 60333.62020 -88329.23042 80288.79752 kin. ener. [Kcal/mol] : 0.57791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23781 -25.06363 25.69218 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6927.095 E(kin)=6840.448 temperature=401.689 | | Etotal =-13767.543 grad(E)=27.500 E(BOND)=1886.073 E(ANGL)=1314.359 | | E(DIHE)=843.460 E(IMPR)=118.883 E(VDW )=902.486 E(ELEC)=-18902.568 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=58.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3655.724 E(kin)=6659.381 temperature=391.056 | | Etotal =-10315.106 grad(E)=34.308 E(BOND)=2646.813 E(ANGL)=1797.437 | | E(DIHE)=843.038 E(IMPR)=145.047 E(VDW )=766.552 E(ELEC)=-18358.820 | | E(HARM)=1761.935 E(CDIH)=20.367 E(NCS )=0.000 E(NOE )=62.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5038.202 E(kin)=6274.341 temperature=368.445 | | Etotal =-11312.543 grad(E)=32.496 E(BOND)=2338.629 E(ANGL)=1666.270 | | E(DIHE)=844.440 E(IMPR)=125.565 E(VDW )=882.331 E(ELEC)=-18623.660 | | E(HARM)=1375.899 E(CDIH)=12.971 E(NCS )=0.000 E(NOE )=65.012 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1093.683 E(kin)=269.644 temperature=15.834 | | Etotal =964.728 grad(E)=1.621 E(BOND)=168.681 E(ANGL)=141.285 | | E(DIHE)=2.539 E(IMPR)=10.113 E(VDW )=83.036 E(ELEC)=193.120 | | E(HARM)=592.774 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.163 | | 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 552684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3651.867 E(kin)=6792.730 temperature=398.886 | | Etotal =-10444.597 grad(E)=35.149 E(BOND)=2556.347 E(ANGL)=1917.305 | | E(DIHE)=848.752 E(IMPR)=128.306 E(VDW )=1007.698 E(ELEC)=-18632.660 | | E(HARM)=1650.478 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=69.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3639.834 E(kin)=6817.255 temperature=400.327 | | Etotal =-10457.089 grad(E)=34.291 E(BOND)=2548.006 E(ANGL)=1816.034 | | E(DIHE)=842.023 E(IMPR)=134.234 E(VDW )=867.604 E(ELEC)=-18403.391 | | E(HARM)=1656.518 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=66.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.155 E(kin)=99.224 temperature=5.827 | | Etotal =99.455 grad(E)=0.703 E(BOND)=75.458 E(ANGL)=73.627 | | E(DIHE)=7.246 E(IMPR)=6.302 E(VDW )=94.548 E(ELEC)=100.255 | | E(HARM)=33.396 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.196 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4339.018 E(kin)=6545.798 temperature=384.386 | | Etotal =-10884.816 grad(E)=33.394 E(BOND)=2443.317 E(ANGL)=1741.152 | | E(DIHE)=843.231 E(IMPR)=129.900 E(VDW )=874.968 E(ELEC)=-18513.526 | | E(HARM)=1516.208 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=65.965 | | 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 100 steps ----------------------- | E(kin)+E(total)=1042.667 E(kin)=339.066 temperature=19.911 | | Etotal =808.236 grad(E)=1.538 E(BOND)=167.432 E(ANGL)=135.272 | | E(DIHE)=5.562 E(IMPR)=9.475 E(VDW )=89.283 E(ELEC)=189.216 | | E(HARM)=442.646 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3744.356 E(kin)=6789.213 temperature=398.680 | | Etotal =-10533.568 grad(E)=33.846 E(BOND)=2490.491 E(ANGL)=1793.346 | | E(DIHE)=848.448 E(IMPR)=131.184 E(VDW )=814.460 E(ELEC)=-18310.003 | | E(HARM)=1612.720 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=74.123 | | 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)=-3741.552 E(kin)=6824.880 temperature=400.774 | | Etotal =-10566.432 grad(E)=34.022 E(BOND)=2525.645 E(ANGL)=1783.540 | | E(DIHE)=843.460 E(IMPR)=127.618 E(VDW )=907.561 E(ELEC)=-18448.554 | | E(HARM)=1611.779 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=68.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.939 E(kin)=94.574 temperature=5.554 | | Etotal =91.520 grad(E)=0.721 E(BOND)=60.430 E(ANGL)=63.132 | | E(DIHE)=4.156 E(IMPR)=2.423 E(VDW )=68.744 E(ELEC)=105.580 | | E(HARM)=23.784 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4139.863 E(kin)=6638.825 temperature=389.849 | | Etotal =-10778.688 grad(E)=33.603 E(BOND)=2470.760 E(ANGL)=1755.281 | | E(DIHE)=843.308 E(IMPR)=129.139 E(VDW )=885.832 E(ELEC)=-18491.868 | | E(HARM)=1548.065 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=66.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=896.848 E(kin)=311.341 temperature=18.283 | | Etotal =678.834 grad(E)=1.356 E(BOND)=146.330 E(ANGL)=118.012 | | E(DIHE)=5.137 E(IMPR)=7.935 E(VDW )=84.413 E(ELEC)=168.886 | | E(HARM)=364.474 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3844.943 E(kin)=7054.137 temperature=414.237 | | Etotal =-10899.080 grad(E)=32.591 E(BOND)=2451.012 E(ANGL)=1692.462 | | E(DIHE)=852.583 E(IMPR)=128.924 E(VDW )=905.770 E(ELEC)=-18544.340 | | E(HARM)=1528.687 E(CDIH)=17.050 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3767.487 E(kin)=6833.579 temperature=401.285 | | Etotal =-10601.066 grad(E)=33.952 E(BOND)=2528.044 E(ANGL)=1775.030 | | E(DIHE)=850.882 E(IMPR)=130.164 E(VDW )=890.946 E(ELEC)=-18474.587 | | E(HARM)=1620.250 E(CDIH)=13.181 E(NCS )=0.000 E(NOE )=65.025 | | 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)=33.882 E(kin)=76.193 temperature=4.474 | | Etotal =90.716 grad(E)=0.580 E(BOND)=62.713 E(ANGL)=57.267 | | E(DIHE)=3.078 E(IMPR)=3.291 E(VDW )=39.352 E(ELEC)=86.402 | | E(HARM)=38.519 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4046.769 E(kin)=6687.514 temperature=392.708 | | Etotal =-10734.283 grad(E)=33.690 E(BOND)=2485.081 E(ANGL)=1760.218 | | E(DIHE)=845.201 E(IMPR)=129.395 E(VDW )=887.110 E(ELEC)=-18487.548 | | E(HARM)=1566.112 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=66.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=793.435 E(kin)=285.067 temperature=16.740 | | Etotal =594.630 grad(E)=1.219 E(BOND)=132.882 E(ANGL)=106.480 | | E(DIHE)=5.738 E(IMPR)=7.080 E(VDW )=75.738 E(ELEC)=152.689 | | E(HARM)=317.772 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=5.920 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23572 -25.06411 25.69307 velocity [A/ps] : -0.03669 0.02614 -0.01027 ang. mom. [amu A/ps] : 63790.11875 69547.14220-143178.06129 kin. ener. [Kcal/mol] : 0.72872 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23572 -25.06411 25.69307 velocity [A/ps] : -0.04441 -0.01433 0.00364 ang. mom. [amu A/ps] : 175561.32475-153832.30729 -57153.28209 kin. ener. [Kcal/mol] : 0.74783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23572 -25.06411 25.69307 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3945.389 E(kin)=8482.378 temperature=498.107 | | Etotal =-12427.766 grad(E)=32.114 E(BOND)=2451.012 E(ANGL)=1692.462 | | E(DIHE)=852.583 E(IMPR)=128.924 E(VDW )=905.770 E(ELEC)=-18544.340 | | E(HARM)=0.000 E(CDIH)=17.050 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 | ------------------------------------------------------------------------------- NBONDS: found 552524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32.877 E(kin)=8422.321 temperature=494.580 | | Etotal =-8455.198 grad(E)=38.330 E(BOND)=3028.156 E(ANGL)=2280.191 | | E(DIHE)=854.931 E(IMPR)=140.118 E(VDW )=704.694 E(ELEC)=-17783.397 | | E(HARM)=2244.407 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=65.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.790 E(kin)=7874.530 temperature=462.412 | | Etotal =-9657.321 grad(E)=36.501 E(BOND)=2849.354 E(ANGL)=2075.168 | | E(DIHE)=854.126 E(IMPR)=133.058 E(VDW )=887.392 E(ELEC)=-18239.502 | | E(HARM)=1696.448 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=68.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1294.902 E(kin)=288.593 temperature=16.947 | | Etotal =1181.176 grad(E)=1.691 E(BOND)=196.025 E(ANGL)=143.619 | | E(DIHE)=1.466 E(IMPR)=5.029 E(VDW )=119.264 E(ELEC)=270.787 | | E(HARM)=759.123 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-117.310 E(kin)=8344.413 temperature=490.005 | | Etotal =-8461.723 grad(E)=39.280 E(BOND)=3225.938 E(ANGL)=2387.488 | | E(DIHE)=834.869 E(IMPR)=153.820 E(VDW )=959.384 E(ELEC)=-18167.964 | | E(HARM)=2047.317 E(CDIH)=28.671 E(NCS )=0.000 E(NOE )=68.754 | | 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)=-70.330 E(kin)=8528.347 temperature=500.806 | | Etotal =-8598.677 grad(E)=38.482 E(BOND)=3115.145 E(ANGL)=2253.326 | | E(DIHE)=845.656 E(IMPR)=141.015 E(VDW )=829.979 E(ELEC)=-17900.515 | | E(HARM)=2031.749 E(CDIH)=17.071 E(NCS )=0.000 E(NOE )=67.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.327 E(kin)=116.748 temperature=6.856 | | Etotal =135.398 grad(E)=0.751 E(BOND)=65.381 E(ANGL)=85.121 | | E(DIHE)=4.205 E(IMPR)=5.640 E(VDW )=85.995 E(ELEC)=114.878 | | E(HARM)=64.587 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=6.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-926.560 E(kin)=8201.438 temperature=481.609 | | Etotal =-9127.999 grad(E)=37.492 E(BOND)=2982.249 E(ANGL)=2164.247 | | E(DIHE)=849.891 E(IMPR)=137.037 E(VDW )=858.685 E(ELEC)=-18070.008 | | E(HARM)=1864.098 E(CDIH)=17.366 E(NCS )=0.000 E(NOE )=68.436 | | 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 100 steps ----------------------- | E(kin)+E(total)=1254.763 E(kin)=394.116 temperature=23.143 | | Etotal =993.447 grad(E)=1.641 E(BOND)=197.513 E(ANGL)=147.888 | | E(DIHE)=5.278 E(IMPR)=6.662 E(VDW )=107.859 E(ELEC)=268.308 | | E(HARM)=564.204 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-172.467 E(kin)=8545.977 temperature=501.842 | | Etotal =-8718.444 grad(E)=38.193 E(BOND)=3100.285 E(ANGL)=2249.769 | | E(DIHE)=849.158 E(IMPR)=147.838 E(VDW )=789.165 E(ELEC)=-17915.646 | | E(HARM)=1979.660 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=67.397 | | 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)=-175.810 E(kin)=8527.106 temperature=500.733 | | Etotal =-8702.915 grad(E)=38.329 E(BOND)=3078.551 E(ANGL)=2251.063 | | E(DIHE)=842.328 E(IMPR)=144.679 E(VDW )=877.575 E(ELEC)=-17986.431 | | E(HARM)=2000.529 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=73.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.732 E(kin)=100.507 temperature=5.902 | | Etotal =102.229 grad(E)=0.665 E(BOND)=49.365 E(ANGL)=75.371 | | E(DIHE)=4.239 E(IMPR)=7.766 E(VDW )=58.012 E(ELEC)=71.418 | | E(HARM)=26.705 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=6.739 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-676.310 E(kin)=8309.994 temperature=487.984 | | Etotal =-8986.304 grad(E)=37.771 E(BOND)=3014.350 E(ANGL)=2193.186 | | E(DIHE)=847.370 E(IMPR)=139.584 E(VDW )=864.982 E(ELEC)=-18042.149 | | E(HARM)=1909.575 E(CDIH)=16.733 E(NCS )=0.000 E(NOE )=70.066 | | 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 150 steps ----------------------- | E(kin)+E(total)=1084.195 E(kin)=361.230 temperature=21.212 | | Etotal =837.613 grad(E)=1.448 E(BOND)=169.944 E(ANGL)=134.719 | | E(DIHE)=6.105 E(IMPR)=7.916 E(VDW )=94.641 E(ELEC)=226.374 | | E(HARM)=465.394 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=6.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-271.424 E(kin)=8680.076 temperature=509.716 | | Etotal =-8951.501 grad(E)=37.376 E(BOND)=2988.702 E(ANGL)=2112.529 | | E(DIHE)=861.289 E(IMPR)=150.563 E(VDW )=871.672 E(ELEC)=-18012.416 | | E(HARM)=1960.753 E(CDIH)=32.386 E(NCS )=0.000 E(NOE )=83.021 | | 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)=-246.920 E(kin)=8534.127 temperature=501.146 | | Etotal =-8781.047 grad(E)=38.246 E(BOND)=3071.867 E(ANGL)=2227.918 | | E(DIHE)=852.407 E(IMPR)=139.110 E(VDW )=831.549 E(ELEC)=-17958.700 | | E(HARM)=1960.991 E(CDIH)=18.219 E(NCS )=0.000 E(NOE )=75.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.158 E(kin)=79.690 temperature=4.680 | | Etotal =87.110 grad(E)=0.528 E(BOND)=47.597 E(ANGL)=63.024 | | E(DIHE)=3.610 E(IMPR)=4.636 E(VDW )=17.778 E(ELEC)=60.716 | | E(HARM)=12.611 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=5.047 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-568.963 E(kin)=8366.027 temperature=491.274 | | Etotal =-8934.990 grad(E)=37.890 E(BOND)=3028.729 E(ANGL)=2201.869 | | E(DIHE)=848.629 E(IMPR)=139.465 E(VDW )=856.624 E(ELEC)=-18021.287 | | E(HARM)=1922.429 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=71.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=957.463 E(kin)=329.958 temperature=19.376 | | Etotal =732.116 grad(E)=1.298 E(BOND)=151.153 E(ANGL)=121.783 | | E(DIHE)=5.997 E(IMPR)=7.240 E(VDW )=83.703 E(ELEC)=201.646 | | E(HARM)=403.707 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.02706 -0.03643 0.00940 ang. mom. [amu A/ps] : -97558.60154-238894.50585-158683.57377 kin. ener. [Kcal/mol] : 0.73311 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00205 -0.00912 -0.00232 ang. mom. [amu A/ps] :-383609.78699 -97791.14806 134504.80714 kin. ener. [Kcal/mol] : 0.03168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 553497 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)=-583.126 E(kin)=8606.551 temperature=505.399 | | Etotal =-9189.677 grad(E)=36.915 E(BOND)=2988.702 E(ANGL)=2112.529 | | E(DIHE)=2583.866 E(IMPR)=150.563 E(VDW )=871.672 E(ELEC)=-18012.416 | | E(HARM)=0.000 E(CDIH)=32.386 E(NCS )=0.000 E(NOE )=83.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-444.231 E(kin)=8602.461 temperature=505.158 | | Etotal =-9046.692 grad(E)=36.748 E(BOND)=2869.462 E(ANGL)=2401.570 | | E(DIHE)=2187.840 E(IMPR)=172.153 E(VDW )=621.569 E(ELEC)=-17406.995 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=92.408 | | 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)=-484.763 E(kin)=8496.768 temperature=498.952 | | Etotal =-8981.531 grad(E)=37.175 E(BOND)=2948.064 E(ANGL)=2361.682 | | E(DIHE)=2350.315 E(IMPR)=157.835 E(VDW )=944.637 E(ELEC)=-17843.871 | | E(HARM)=0.000 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=80.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.259 E(kin)=81.950 temperature=4.812 | | Etotal =111.565 grad(E)=0.422 E(BOND)=52.655 E(ANGL)=76.091 | | E(DIHE)=103.450 E(IMPR)=11.465 E(VDW )=155.249 E(ELEC)=221.512 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=4.578 | | 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 553577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-878.639 E(kin)=8480.722 temperature=498.010 | | Etotal =-9359.360 grad(E)=37.414 E(BOND)=2891.444 E(ANGL)=2489.107 | | E(DIHE)=2063.233 E(IMPR)=175.101 E(VDW )=447.246 E(ELEC)=-17555.280 | | E(HARM)=0.000 E(CDIH)=19.355 E(NCS )=0.000 E(NOE )=110.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-711.443 E(kin)=8569.479 temperature=503.222 | | Etotal =-9280.922 grad(E)=36.809 E(BOND)=2868.042 E(ANGL)=2428.694 | | E(DIHE)=2095.055 E(IMPR)=174.579 E(VDW )=484.120 E(ELEC)=-17452.137 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=100.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.616 E(kin)=69.138 temperature=4.060 | | Etotal =135.449 grad(E)=0.465 E(BOND)=53.021 E(ANGL)=68.776 | | E(DIHE)=30.672 E(IMPR)=7.732 E(VDW )=44.497 E(ELEC)=83.194 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-598.103 E(kin)=8533.123 temperature=501.087 | | Etotal =-9131.226 grad(E)=36.992 E(BOND)=2908.053 E(ANGL)=2395.188 | | E(DIHE)=2222.685 E(IMPR)=166.207 E(VDW )=714.378 E(ELEC)=-17648.004 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=90.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.021 E(kin)=84.082 temperature=4.937 | | Etotal =194.436 grad(E)=0.480 E(BOND)=66.278 E(ANGL)=79.891 | | E(DIHE)=148.697 E(IMPR)=12.872 E(VDW )=257.022 E(ELEC)=257.601 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=11.400 | | 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 555496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1163.261 E(kin)=8457.716 temperature=496.659 | | Etotal =-9620.977 grad(E)=37.046 E(BOND)=2779.800 E(ANGL)=2552.579 | | E(DIHE)=2025.689 E(IMPR)=194.865 E(VDW )=692.775 E(ELEC)=-17981.101 | | E(HARM)=0.000 E(CDIH)=16.361 E(NCS )=0.000 E(NOE )=98.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1080.937 E(kin)=8549.507 temperature=502.049 | | Etotal =-9630.445 grad(E)=36.458 E(BOND)=2822.774 E(ANGL)=2444.779 | | E(DIHE)=2040.317 E(IMPR)=190.295 E(VDW )=574.738 E(ELEC)=-17831.965 | | E(HARM)=0.000 E(CDIH)=19.061 E(NCS )=0.000 E(NOE )=109.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.305 E(kin)=71.519 temperature=4.200 | | Etotal =91.190 grad(E)=0.505 E(BOND)=51.903 E(ANGL)=63.681 | | E(DIHE)=14.602 E(IMPR)=7.412 E(VDW )=64.995 E(ELEC)=108.221 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=11.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-759.048 E(kin)=8538.585 temperature=501.407 | | Etotal =-9297.633 grad(E)=36.814 E(BOND)=2879.627 E(ANGL)=2411.718 | | E(DIHE)=2161.896 E(IMPR)=174.236 E(VDW )=667.832 E(ELEC)=-17709.324 | | E(HARM)=0.000 E(CDIH)=19.660 E(NCS )=0.000 E(NOE )=96.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=267.921 E(kin)=80.485 temperature=4.726 | | Etotal =288.717 grad(E)=0.549 E(BOND)=73.774 E(ANGL)=78.443 | | E(DIHE)=149.004 E(IMPR)=16.054 E(VDW )=223.118 E(ELEC)=235.930 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=14.678 | | 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 560518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1368.125 E(kin)=8545.990 temperature=501.842 | | Etotal =-9914.115 grad(E)=36.252 E(BOND)=2767.452 E(ANGL)=2441.700 | | E(DIHE)=1968.884 E(IMPR)=205.797 E(VDW )=735.827 E(ELEC)=-18173.872 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=121.466 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1287.029 E(kin)=8541.534 temperature=501.581 | | Etotal =-9828.563 grad(E)=36.160 E(BOND)=2793.014 E(ANGL)=2483.688 | | E(DIHE)=1999.451 E(IMPR)=197.229 E(VDW )=728.113 E(ELEC)=-18160.496 | | E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=108.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.115 E(kin)=64.517 temperature=3.789 | | Etotal =99.991 grad(E)=0.506 E(BOND)=49.093 E(ANGL)=63.170 | | E(DIHE)=17.308 E(IMPR)=4.431 E(VDW )=15.164 E(ELEC)=53.175 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=8.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-891.043 E(kin)=8539.322 temperature=501.451 | | Etotal =-9430.365 grad(E)=36.651 E(BOND)=2857.974 E(ANGL)=2429.711 | | E(DIHE)=2121.284 E(IMPR)=179.984 E(VDW )=682.902 E(ELEC)=-17822.117 | | E(HARM)=0.000 E(CDIH)=20.119 E(NCS )=0.000 E(NOE )=99.778 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=328.070 E(kin)=76.815 temperature=4.511 | | Etotal =343.324 grad(E)=0.609 E(BOND)=78.045 E(ANGL)=81.141 | | E(DIHE)=147.222 E(IMPR)=17.243 E(VDW )=195.128 E(ELEC)=283.938 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=14.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1632.495 E(kin)=8592.825 temperature=504.593 | | Etotal =-10225.321 grad(E)=35.349 E(BOND)=2734.063 E(ANGL)=2504.519 | | E(DIHE)=1915.420 E(IMPR)=195.016 E(VDW )=583.884 E(ELEC)=-18294.733 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=110.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.301 E(kin)=8546.077 temperature=501.847 | | Etotal =-10056.378 grad(E)=35.918 E(BOND)=2772.509 E(ANGL)=2510.813 | | E(DIHE)=1946.254 E(IMPR)=198.808 E(VDW )=684.975 E(ELEC)=-18310.650 | | E(HARM)=0.000 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=117.751 | | 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)=72.305 E(kin)=64.810 temperature=3.806 | | Etotal =99.824 grad(E)=0.564 E(BOND)=50.647 E(ANGL)=60.948 | | E(DIHE)=13.740 E(IMPR)=4.858 E(VDW )=41.379 E(ELEC)=56.701 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=5.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1014.895 E(kin)=8540.673 temperature=501.530 | | Etotal =-9555.568 grad(E)=36.504 E(BOND)=2840.881 E(ANGL)=2445.931 | | E(DIHE)=2086.278 E(IMPR)=183.749 E(VDW )=683.317 E(ELEC)=-17919.824 | | E(HARM)=0.000 E(CDIH)=20.727 E(NCS )=0.000 E(NOE )=103.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=385.365 E(kin)=74.618 temperature=4.382 | | Etotal =398.739 grad(E)=0.668 E(BOND)=80.960 E(ANGL)=84.038 | | E(DIHE)=149.261 E(IMPR)=17.299 E(VDW )=175.508 E(ELEC)=321.444 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=14.957 | | 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 572749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1672.136 E(kin)=8600.174 temperature=505.024 | | Etotal =-10272.310 grad(E)=35.236 E(BOND)=2753.450 E(ANGL)=2408.170 | | E(DIHE)=1936.782 E(IMPR)=226.642 E(VDW )=595.389 E(ELEC)=-18328.895 | | E(HARM)=0.000 E(CDIH)=22.558 E(NCS )=0.000 E(NOE )=113.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1625.963 E(kin)=8518.833 temperature=500.248 | | Etotal =-10144.796 grad(E)=35.887 E(BOND)=2757.847 E(ANGL)=2504.654 | | E(DIHE)=1935.344 E(IMPR)=209.932 E(VDW )=633.755 E(ELEC)=-18321.223 | | E(HARM)=0.000 E(CDIH)=24.477 E(NCS )=0.000 E(NOE )=110.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.530 E(kin)=54.752 temperature=3.215 | | Etotal =61.313 grad(E)=0.380 E(BOND)=47.266 E(ANGL)=64.919 | | E(DIHE)=14.530 E(IMPR)=8.436 E(VDW )=35.338 E(ELEC)=29.071 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=4.961 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1116.739 E(kin)=8537.033 temperature=501.316 | | Etotal =-9653.772 grad(E)=36.401 E(BOND)=2827.042 E(ANGL)=2455.718 | | E(DIHE)=2061.123 E(IMPR)=188.113 E(VDW )=675.056 E(ELEC)=-17986.724 | | E(HARM)=0.000 E(CDIH)=21.352 E(NCS )=0.000 E(NOE )=104.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=419.168 E(kin)=72.151 temperature=4.237 | | Etotal =425.842 grad(E)=0.670 E(BOND)=82.414 E(ANGL)=84.063 | | E(DIHE)=147.530 E(IMPR)=18.880 E(VDW )=161.921 E(ELEC)=329.581 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=14.050 | | 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 580072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1774.271 E(kin)=8461.842 temperature=496.901 | | Etotal =-10236.113 grad(E)=35.864 E(BOND)=2843.706 E(ANGL)=2372.127 | | E(DIHE)=1943.859 E(IMPR)=201.118 E(VDW )=667.948 E(ELEC)=-18387.832 | | E(HARM)=0.000 E(CDIH)=21.207 E(NCS )=0.000 E(NOE )=101.754 | | 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)=-1731.502 E(kin)=8526.423 temperature=500.693 | | Etotal =-10257.925 grad(E)=35.841 E(BOND)=2739.028 E(ANGL)=2439.277 | | E(DIHE)=1956.353 E(IMPR)=208.096 E(VDW )=585.679 E(ELEC)=-18310.836 | | E(HARM)=0.000 E(CDIH)=21.720 E(NCS )=0.000 E(NOE )=102.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.805 E(kin)=56.731 temperature=3.331 | | Etotal =77.557 grad(E)=0.409 E(BOND)=51.005 E(ANGL)=52.157 | | E(DIHE)=7.948 E(IMPR)=9.084 E(VDW )=51.605 E(ELEC)=49.727 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=6.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1204.563 E(kin)=8535.517 temperature=501.227 | | Etotal =-9740.080 grad(E)=36.321 E(BOND)=2814.468 E(ANGL)=2453.370 | | E(DIHE)=2046.155 E(IMPR)=190.968 E(VDW )=662.288 E(ELEC)=-18033.025 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=104.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=444.211 E(kin)=70.254 temperature=4.125 | | Etotal =448.318 grad(E)=0.669 E(BOND)=84.510 E(ANGL)=80.491 | | E(DIHE)=141.453 E(IMPR)=19.137 E(VDW )=154.375 E(ELEC)=326.071 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=13.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1920.980 E(kin)=8574.755 temperature=503.531 | | Etotal =-10495.735 grad(E)=35.200 E(BOND)=2749.046 E(ANGL)=2367.607 | | E(DIHE)=1910.258 E(IMPR)=213.455 E(VDW )=668.189 E(ELEC)=-18534.259 | | E(HARM)=0.000 E(CDIH)=26.593 E(NCS )=0.000 E(NOE )=103.376 | | 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)=-1834.733 E(kin)=8533.251 temperature=501.094 | | Etotal =-10367.985 grad(E)=35.788 E(BOND)=2739.007 E(ANGL)=2456.878 | | E(DIHE)=1930.841 E(IMPR)=213.517 E(VDW )=649.116 E(ELEC)=-18479.589 | | E(HARM)=0.000 E(CDIH)=23.569 E(NCS )=0.000 E(NOE )=98.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.874 E(kin)=46.426 temperature=2.726 | | Etotal =81.487 grad(E)=0.335 E(BOND)=44.016 E(ANGL)=43.069 | | E(DIHE)=20.593 E(IMPR)=10.902 E(VDW )=20.149 E(ELEC)=46.682 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=9.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1283.334 E(kin)=8535.234 temperature=501.211 | | Etotal =-9818.568 grad(E)=36.255 E(BOND)=2805.036 E(ANGL)=2453.808 | | E(DIHE)=2031.741 E(IMPR)=193.786 E(VDW )=660.642 E(ELEC)=-18088.846 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=103.589 | | 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 400 steps ----------------------- | E(kin)+E(total)=465.441 E(kin)=67.740 temperature=3.978 | | Etotal =468.847 grad(E)=0.660 E(BOND)=84.346 E(ANGL)=76.826 | | E(DIHE)=137.895 E(IMPR)=19.772 E(VDW )=144.646 E(ELEC)=339.288 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=12.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2110.914 E(kin)=8428.633 temperature=494.951 | | Etotal =-10539.547 grad(E)=35.366 E(BOND)=2779.303 E(ANGL)=2372.220 | | E(DIHE)=1935.174 E(IMPR)=206.605 E(VDW )=674.470 E(ELEC)=-18636.168 | | E(HARM)=0.000 E(CDIH)=29.013 E(NCS )=0.000 E(NOE )=99.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.145 E(kin)=8535.026 temperature=501.198 | | Etotal =-10542.170 grad(E)=35.631 E(BOND)=2720.831 E(ANGL)=2411.679 | | E(DIHE)=1925.540 E(IMPR)=210.570 E(VDW )=623.753 E(ELEC)=-18562.842 | | E(HARM)=0.000 E(CDIH)=25.687 E(NCS )=0.000 E(NOE )=102.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.227 E(kin)=75.422 temperature=4.429 | | Etotal =93.761 grad(E)=0.573 E(BOND)=49.098 E(ANGL)=46.355 | | E(DIHE)=15.020 E(IMPR)=6.364 E(VDW )=27.905 E(ELEC)=41.005 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=5.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1363.757 E(kin)=8535.211 temperature=501.209 | | Etotal =-9898.968 grad(E)=36.185 E(BOND)=2795.680 E(ANGL)=2449.127 | | E(DIHE)=2019.941 E(IMPR)=195.651 E(VDW )=656.543 E(ELEC)=-18141.512 | | E(HARM)=0.000 E(CDIH)=22.121 E(NCS )=0.000 E(NOE )=103.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=494.656 E(kin)=68.636 temperature=4.030 | | Etotal =498.080 grad(E)=0.680 E(BOND)=85.392 E(ANGL)=75.236 | | E(DIHE)=134.318 E(IMPR)=19.489 E(VDW )=137.181 E(ELEC)=353.132 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=12.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2250.739 E(kin)=8435.934 temperature=495.380 | | Etotal =-10686.673 grad(E)=35.834 E(BOND)=2752.099 E(ANGL)=2340.003 | | E(DIHE)=1916.031 E(IMPR)=223.502 E(VDW )=636.697 E(ELEC)=-18660.065 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=89.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2131.423 E(kin)=8534.707 temperature=501.180 | | Etotal =-10666.129 grad(E)=35.581 E(BOND)=2717.330 E(ANGL)=2357.554 | | E(DIHE)=1917.347 E(IMPR)=210.613 E(VDW )=605.617 E(ELEC)=-18594.068 | | E(HARM)=0.000 E(CDIH)=25.389 E(NCS )=0.000 E(NOE )=94.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.116 E(kin)=77.212 temperature=4.534 | | Etotal =132.739 grad(E)=0.432 E(BOND)=39.461 E(ANGL)=56.663 | | E(DIHE)=11.868 E(IMPR)=7.595 E(VDW )=47.872 E(ELEC)=60.918 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1440.524 E(kin)=8535.160 temperature=501.206 | | Etotal =-9975.684 grad(E)=36.125 E(BOND)=2787.845 E(ANGL)=2439.970 | | E(DIHE)=2009.682 E(IMPR)=197.147 E(VDW )=651.450 E(ELEC)=-18186.768 | | E(HARM)=0.000 E(CDIH)=22.448 E(NCS )=0.000 E(NOE )=102.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=523.834 E(kin)=69.541 temperature=4.084 | | Etotal =527.263 grad(E)=0.684 E(BOND)=85.269 E(ANGL)=78.551 | | E(DIHE)=131.144 E(IMPR)=19.177 E(VDW )=131.907 E(ELEC)=361.988 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=12.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2155.082 E(kin)=8524.883 temperature=500.603 | | Etotal =-10679.965 grad(E)=36.037 E(BOND)=2699.664 E(ANGL)=2376.952 | | E(DIHE)=1905.058 E(IMPR)=215.126 E(VDW )=620.122 E(ELEC)=-18617.132 | | E(HARM)=0.000 E(CDIH)=34.555 E(NCS )=0.000 E(NOE )=85.691 | | 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)=-2156.285 E(kin)=8506.349 temperature=499.515 | | Etotal =-10662.635 grad(E)=35.511 E(BOND)=2705.367 E(ANGL)=2390.423 | | E(DIHE)=1890.687 E(IMPR)=219.720 E(VDW )=601.391 E(ELEC)=-18595.409 | | E(HARM)=0.000 E(CDIH)=26.387 E(NCS )=0.000 E(NOE )=98.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.112 E(kin)=54.112 temperature=3.178 | | Etotal =61.050 grad(E)=0.440 E(BOND)=31.485 E(ANGL)=57.145 | | E(DIHE)=8.385 E(IMPR)=5.150 E(VDW )=17.957 E(ELEC)=29.059 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=8.874 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1505.593 E(kin)=8532.541 temperature=501.053 | | Etotal =-10038.134 grad(E)=36.069 E(BOND)=2780.347 E(ANGL)=2435.466 | | E(DIHE)=1998.864 E(IMPR)=199.199 E(VDW )=646.899 E(ELEC)=-18223.917 | | E(HARM)=0.000 E(CDIH)=22.806 E(NCS )=0.000 E(NOE )=102.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=540.304 E(kin)=68.783 temperature=4.039 | | Etotal =540.436 grad(E)=0.689 E(BOND)=85.219 E(ANGL)=78.160 | | E(DIHE)=129.660 E(IMPR)=19.464 E(VDW )=126.704 E(ELEC)=364.692 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=12.116 | | 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 623709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2134.221 E(kin)=8506.046 temperature=499.497 | | Etotal =-10640.267 grad(E)=35.865 E(BOND)=2679.993 E(ANGL)=2378.344 | | E(DIHE)=1894.628 E(IMPR)=196.957 E(VDW )=544.197 E(ELEC)=-18493.476 | | E(HARM)=0.000 E(CDIH)=26.195 E(NCS )=0.000 E(NOE )=132.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.791 E(kin)=8510.915 temperature=499.783 | | Etotal =-10643.705 grad(E)=35.537 E(BOND)=2696.685 E(ANGL)=2380.745 | | E(DIHE)=1897.409 E(IMPR)=203.919 E(VDW )=526.470 E(ELEC)=-18467.809 | | E(HARM)=0.000 E(CDIH)=25.741 E(NCS )=0.000 E(NOE )=93.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.399 E(kin)=58.899 temperature=3.459 | | Etotal =65.161 grad(E)=0.348 E(BOND)=32.790 E(ANGL)=50.543 | | E(DIHE)=4.346 E(IMPR)=8.598 E(VDW )=37.981 E(ELEC)=51.058 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=15.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1557.860 E(kin)=8530.739 temperature=500.947 | | Etotal =-10088.599 grad(E)=36.025 E(BOND)=2773.375 E(ANGL)=2430.905 | | E(DIHE)=1990.409 E(IMPR)=199.593 E(VDW )=636.864 E(ELEC)=-18244.241 | | E(HARM)=0.000 E(CDIH)=23.051 E(NCS )=0.000 E(NOE )=101.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=545.669 E(kin)=68.276 temperature=4.009 | | Etotal =544.150 grad(E)=0.683 E(BOND)=85.331 E(ANGL)=77.728 | | E(DIHE)=127.274 E(IMPR)=18.845 E(VDW )=126.271 E(ELEC)=355.919 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=12.724 | | 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 632392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2117.621 E(kin)=8507.337 temperature=499.573 | | Etotal =-10624.958 grad(E)=36.172 E(BOND)=2727.180 E(ANGL)=2410.890 | | E(DIHE)=1917.851 E(IMPR)=205.932 E(VDW )=692.033 E(ELEC)=-18682.888 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=86.656 | | 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)=-2101.397 E(kin)=8515.265 temperature=500.038 | | Etotal =-10616.662 grad(E)=35.550 E(BOND)=2698.047 E(ANGL)=2369.753 | | E(DIHE)=1902.494 E(IMPR)=188.831 E(VDW )=648.413 E(ELEC)=-18549.593 | | E(HARM)=0.000 E(CDIH)=23.860 E(NCS )=0.000 E(NOE )=101.534 | | 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)=34.645 E(kin)=62.925 temperature=3.695 | | Etotal =73.257 grad(E)=0.484 E(BOND)=36.073 E(ANGL)=45.986 | | E(DIHE)=11.141 E(IMPR)=6.415 E(VDW )=66.600 E(ELEC)=113.890 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=12.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1599.670 E(kin)=8529.549 temperature=500.877 | | Etotal =-10129.219 grad(E)=35.988 E(BOND)=2767.580 E(ANGL)=2426.201 | | E(DIHE)=1983.647 E(IMPR)=198.765 E(VDW )=637.752 E(ELEC)=-18267.730 | | E(HARM)=0.000 E(CDIH)=23.113 E(NCS )=0.000 E(NOE )=101.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=543.986 E(kin)=68.005 temperature=3.993 | | Etotal =541.789 grad(E)=0.681 E(BOND)=84.995 E(ANGL)=77.492 | | E(DIHE)=124.543 E(IMPR)=18.417 E(VDW )=122.754 E(ELEC)=352.920 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=12.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2338.405 E(kin)=8473.247 temperature=497.571 | | Etotal =-10811.653 grad(E)=35.825 E(BOND)=2702.268 E(ANGL)=2407.659 | | E(DIHE)=1906.656 E(IMPR)=204.435 E(VDW )=567.043 E(ELEC)=-18717.185 | | E(HARM)=0.000 E(CDIH)=25.502 E(NCS )=0.000 E(NOE )=91.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.990 E(kin)=8540.813 temperature=501.538 | | Etotal =-10786.803 grad(E)=35.305 E(BOND)=2670.792 E(ANGL)=2395.813 | | E(DIHE)=1905.517 E(IMPR)=213.168 E(VDW )=582.326 E(ELEC)=-18667.427 | | E(HARM)=0.000 E(CDIH)=23.682 E(NCS )=0.000 E(NOE )=89.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.102 E(kin)=48.986 temperature=2.877 | | Etotal =77.051 grad(E)=0.395 E(BOND)=37.218 E(ANGL)=41.142 | | E(DIHE)=10.405 E(IMPR)=5.575 E(VDW )=28.346 E(ELEC)=55.820 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=8.440 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1645.836 E(kin)=8530.353 temperature=500.924 | | Etotal =-10176.189 grad(E)=35.939 E(BOND)=2760.667 E(ANGL)=2424.031 | | E(DIHE)=1978.066 E(IMPR)=199.794 E(VDW )=633.793 E(ELEC)=-18296.280 | | E(HARM)=0.000 E(CDIH)=23.154 E(NCS )=0.000 E(NOE )=100.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=550.225 E(kin)=66.889 temperature=3.928 | | Etotal =549.248 grad(E)=0.688 E(BOND)=86.189 E(ANGL)=75.883 | | E(DIHE)=121.719 E(IMPR)=18.192 E(VDW )=119.387 E(ELEC)=355.632 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=12.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2347.571 E(kin)=8438.086 temperature=495.506 | | Etotal =-10785.657 grad(E)=35.403 E(BOND)=2651.011 E(ANGL)=2353.968 | | E(DIHE)=1918.988 E(IMPR)=212.127 E(VDW )=598.991 E(ELEC)=-18642.367 | | E(HARM)=0.000 E(CDIH)=21.395 E(NCS )=0.000 E(NOE )=100.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2395.000 E(kin)=8513.528 temperature=499.936 | | Etotal =-10908.528 grad(E)=35.168 E(BOND)=2657.371 E(ANGL)=2366.858 | | E(DIHE)=1898.454 E(IMPR)=211.725 E(VDW )=523.567 E(ELEC)=-18690.406 | | E(HARM)=0.000 E(CDIH)=23.393 E(NCS )=0.000 E(NOE )=100.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.912 E(kin)=56.325 temperature=3.308 | | Etotal =63.464 grad(E)=0.419 E(BOND)=35.533 E(ANGL)=44.476 | | E(DIHE)=10.731 E(IMPR)=3.380 E(VDW )=33.602 E(ELEC)=20.831 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=11.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1695.780 E(kin)=8529.232 temperature=500.858 | | Etotal =-10225.012 grad(E)=35.888 E(BOND)=2753.780 E(ANGL)=2420.219 | | E(DIHE)=1972.758 E(IMPR)=200.589 E(VDW )=626.445 E(ELEC)=-18322.555 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=100.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=563.499 E(kin)=66.370 temperature=3.897 | | Etotal =561.428 grad(E)=0.700 E(BOND)=87.643 E(ANGL)=75.562 | | E(DIHE)=119.289 E(IMPR)=17.847 E(VDW )=118.888 E(ELEC)=357.403 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=12.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2326.797 E(kin)=8512.287 temperature=499.863 | | Etotal =-10839.085 grad(E)=35.180 E(BOND)=2668.314 E(ANGL)=2346.175 | | E(DIHE)=1910.056 E(IMPR)=198.049 E(VDW )=530.085 E(ELEC)=-18627.732 | | E(HARM)=0.000 E(CDIH)=24.666 E(NCS )=0.000 E(NOE )=111.302 | | 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)=-2293.495 E(kin)=8513.779 temperature=499.951 | | Etotal =-10807.274 grad(E)=35.255 E(BOND)=2675.430 E(ANGL)=2384.349 | | E(DIHE)=1902.292 E(IMPR)=200.049 E(VDW )=576.505 E(ELEC)=-18668.472 | | E(HARM)=0.000 E(CDIH)=23.125 E(NCS )=0.000 E(NOE )=99.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.528 E(kin)=43.081 temperature=2.530 | | Etotal =49.461 grad(E)=0.272 E(BOND)=38.510 E(ANGL)=43.650 | | E(DIHE)=8.820 E(IMPR)=4.888 E(VDW )=27.439 E(ELEC)=56.527 | | E(HARM)=0.000 E(CDIH)=4.687 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 800 steps ----------------------------- | E(kin)+E(total)=-1733.137 E(kin)=8528.266 temperature=500.802 | | Etotal =-10261.403 grad(E)=35.848 E(BOND)=2748.884 E(ANGL)=2417.977 | | E(DIHE)=1968.354 E(IMPR)=200.555 E(VDW )=623.323 E(ELEC)=-18344.175 | | E(HARM)=0.000 E(CDIH)=23.167 E(NCS )=0.000 E(NOE )=100.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=564.509 E(kin)=65.266 temperature=3.833 | | Etotal =561.711 grad(E)=0.699 E(BOND)=87.485 E(ANGL)=74.480 | | E(DIHE)=116.775 E(IMPR)=17.324 E(VDW )=115.949 E(ELEC)=356.321 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=12.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2388.525 E(kin)=8556.858 temperature=502.481 | | Etotal =-10945.383 grad(E)=34.806 E(BOND)=2600.500 E(ANGL)=2426.038 | | E(DIHE)=1888.438 E(IMPR)=202.360 E(VDW )=474.527 E(ELEC)=-18671.182 | | E(HARM)=0.000 E(CDIH)=23.175 E(NCS )=0.000 E(NOE )=110.762 | | 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)=-2385.165 E(kin)=8522.384 temperature=500.456 | | Etotal =-10907.549 grad(E)=35.125 E(BOND)=2662.572 E(ANGL)=2378.157 | | E(DIHE)=1898.754 E(IMPR)=201.614 E(VDW )=505.739 E(ELEC)=-18676.662 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=99.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.387 E(kin)=56.850 temperature=3.338 | | Etotal =65.077 grad(E)=0.296 E(BOND)=45.937 E(ANGL)=43.678 | | E(DIHE)=12.287 E(IMPR)=5.776 E(VDW )=28.208 E(ELEC)=34.476 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=10.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1771.492 E(kin)=8527.920 temperature=500.781 | | Etotal =-10299.412 grad(E)=35.806 E(BOND)=2743.806 E(ANGL)=2415.635 | | E(DIHE)=1964.260 E(IMPR)=200.618 E(VDW )=616.407 E(ELEC)=-18363.733 | | E(HARM)=0.000 E(CDIH)=23.120 E(NCS )=0.000 E(NOE )=100.475 | | 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 850 steps ----------------------- | E(kin)+E(total)=568.834 E(kin)=64.816 temperature=3.806 | | Etotal =565.970 grad(E)=0.702 E(BOND)=87.977 E(ANGL)=73.627 | | E(DIHE)=114.505 E(IMPR)=16.866 E(VDW )=116.041 E(ELEC)=354.522 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=12.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2453.392 E(kin)=8502.988 temperature=499.317 | | Etotal =-10956.380 grad(E)=34.989 E(BOND)=2618.270 E(ANGL)=2381.860 | | E(DIHE)=1858.469 E(IMPR)=203.323 E(VDW )=420.509 E(ELEC)=-18566.176 | | E(HARM)=0.000 E(CDIH)=26.844 E(NCS )=0.000 E(NOE )=100.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2413.895 E(kin)=8521.444 temperature=500.401 | | Etotal =-10935.339 grad(E)=35.109 E(BOND)=2654.270 E(ANGL)=2376.148 | | E(DIHE)=1878.558 E(IMPR)=199.524 E(VDW )=466.009 E(ELEC)=-18631.721 | | E(HARM)=0.000 E(CDIH)=26.326 E(NCS )=0.000 E(NOE )=95.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.009 E(kin)=38.432 temperature=2.257 | | Etotal =41.499 grad(E)=0.250 E(BOND)=43.505 E(ANGL)=34.137 | | E(DIHE)=7.969 E(IMPR)=6.922 E(VDW )=23.599 E(ELEC)=51.086 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=9.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1807.181 E(kin)=8527.560 temperature=500.760 | | Etotal =-10334.741 grad(E)=35.767 E(BOND)=2738.832 E(ANGL)=2413.441 | | E(DIHE)=1959.499 E(IMPR)=200.557 E(VDW )=608.051 E(ELEC)=-18378.621 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=100.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=572.068 E(kin)=63.655 temperature=3.738 | | Etotal =569.070 grad(E)=0.704 E(BOND)=88.520 E(ANGL)=72.570 | | E(DIHE)=113.012 E(IMPR)=16.474 E(VDW )=118.048 E(ELEC)=350.167 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=12.234 | | 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 664341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2444.639 E(kin)=8575.577 temperature=503.580 | | Etotal =-11020.216 grad(E)=35.082 E(BOND)=2658.614 E(ANGL)=2329.115 | | E(DIHE)=1869.426 E(IMPR)=185.652 E(VDW )=425.687 E(ELEC)=-18594.942 | | E(HARM)=0.000 E(CDIH)=19.295 E(NCS )=0.000 E(NOE )=86.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.122 E(kin)=8516.099 temperature=500.087 | | Etotal =-10957.222 grad(E)=35.106 E(BOND)=2655.119 E(ANGL)=2347.141 | | E(DIHE)=1860.156 E(IMPR)=192.744 E(VDW )=444.156 E(ELEC)=-18579.880 | | E(HARM)=0.000 E(CDIH)=19.868 E(NCS )=0.000 E(NOE )=103.475 | | 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)=21.352 E(kin)=42.108 temperature=2.473 | | Etotal =46.140 grad(E)=0.249 E(BOND)=44.037 E(ANGL)=28.606 | | E(DIHE)=9.619 E(IMPR)=7.163 E(VDW )=23.825 E(ELEC)=34.545 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1840.546 E(kin)=8526.957 temperature=500.725 | | Etotal =-10367.503 grad(E)=35.732 E(BOND)=2734.426 E(ANGL)=2409.952 | | E(DIHE)=1954.270 E(IMPR)=200.146 E(VDW )=599.425 E(ELEC)=-18389.213 | | E(HARM)=0.000 E(CDIH)=23.118 E(NCS )=0.000 E(NOE )=100.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=574.543 E(kin)=62.758 temperature=3.685 | | Etotal =571.165 grad(E)=0.703 E(BOND)=88.740 E(ANGL)=72.467 | | E(DIHE)=112.234 E(IMPR)=16.213 E(VDW )=120.711 E(ELEC)=343.869 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=12.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2323.938 E(kin)=8542.403 temperature=501.632 | | Etotal =-10866.341 grad(E)=35.247 E(BOND)=2667.369 E(ANGL)=2352.792 | | E(DIHE)=1890.902 E(IMPR)=221.691 E(VDW )=574.570 E(ELEC)=-18694.959 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=99.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2368.219 E(kin)=8499.590 temperature=499.118 | | Etotal =-10867.809 grad(E)=35.182 E(BOND)=2655.040 E(ANGL)=2381.947 | | E(DIHE)=1867.764 E(IMPR)=197.611 E(VDW )=414.913 E(ELEC)=-18502.693 | | E(HARM)=0.000 E(CDIH)=22.685 E(NCS )=0.000 E(NOE )=94.924 | | 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)=47.485 E(kin)=45.463 temperature=2.670 | | Etotal =55.378 grad(E)=0.195 E(BOND)=36.413 E(ANGL)=32.597 | | E(DIHE)=8.804 E(IMPR)=9.247 E(VDW )=74.309 E(ELEC)=97.951 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1866.930 E(kin)=8525.589 temperature=500.644 | | Etotal =-10392.519 grad(E)=35.705 E(BOND)=2730.457 E(ANGL)=2408.552 | | E(DIHE)=1949.945 E(IMPR)=200.019 E(VDW )=590.200 E(ELEC)=-18394.887 | | E(HARM)=0.000 E(CDIH)=23.096 E(NCS )=0.000 E(NOE )=100.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=571.781 E(kin)=62.294 temperature=3.658 | | Etotal =567.416 grad(E)=0.697 E(BOND)=88.582 E(ANGL)=71.269 | | E(DIHE)=111.023 E(IMPR)=15.947 E(VDW )=125.442 E(ELEC)=336.786 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=11.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2461.353 E(kin)=8522.371 temperature=500.455 | | Etotal =-10983.724 grad(E)=34.757 E(BOND)=2637.977 E(ANGL)=2328.117 | | E(DIHE)=1856.047 E(IMPR)=223.219 E(VDW )=442.116 E(ELEC)=-18602.991 | | E(HARM)=0.000 E(CDIH)=39.153 E(NCS )=0.000 E(NOE )=92.637 | | 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)=-2430.712 E(kin)=8528.833 temperature=500.835 | | Etotal =-10959.545 grad(E)=35.097 E(BOND)=2647.506 E(ANGL)=2365.373 | | E(DIHE)=1868.047 E(IMPR)=212.946 E(VDW )=474.648 E(ELEC)=-18651.737 | | E(HARM)=0.000 E(CDIH)=26.606 E(NCS )=0.000 E(NOE )=97.066 | | 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)=54.867 E(kin)=53.438 temperature=3.138 | | Etotal =64.916 grad(E)=0.221 E(BOND)=49.902 E(ANGL)=38.160 | | E(DIHE)=11.670 E(IMPR)=8.061 E(VDW )=61.041 E(ELEC)=69.720 | | E(HARM)=0.000 E(CDIH)=5.155 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1893.777 E(kin)=8525.743 temperature=500.653 | | Etotal =-10419.520 grad(E)=35.676 E(BOND)=2726.507 E(ANGL)=2406.495 | | E(DIHE)=1946.045 E(IMPR)=200.634 E(VDW )=584.697 E(ELEC)=-18407.118 | | E(HARM)=0.000 E(CDIH)=23.263 E(NCS )=0.000 E(NOE )=99.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=570.897 E(kin)=61.905 temperature=3.635 | | Etotal =566.932 grad(E)=0.694 E(BOND)=88.903 E(ANGL)=70.649 | | E(DIHE)=109.771 E(IMPR)=15.902 E(VDW )=125.576 E(ELEC)=333.537 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=11.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2484.890 E(kin)=8543.662 temperature=501.706 | | Etotal =-11028.552 grad(E)=34.777 E(BOND)=2625.225 E(ANGL)=2378.752 | | E(DIHE)=1867.336 E(IMPR)=213.757 E(VDW )=423.908 E(ELEC)=-18662.692 | | E(HARM)=0.000 E(CDIH)=18.677 E(NCS )=0.000 E(NOE )=106.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.537 E(kin)=8518.900 temperature=500.252 | | Etotal =-11012.436 grad(E)=35.082 E(BOND)=2644.118 E(ANGL)=2375.795 | | E(DIHE)=1865.789 E(IMPR)=213.397 E(VDW )=456.817 E(ELEC)=-18690.386 | | E(HARM)=0.000 E(CDIH)=23.488 E(NCS )=0.000 E(NOE )=98.546 | | 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)=19.824 E(kin)=41.869 temperature=2.459 | | Etotal =41.083 grad(E)=0.203 E(BOND)=45.149 E(ANGL)=33.899 | | E(DIHE)=9.551 E(IMPR)=4.143 E(VDW )=25.976 E(ELEC)=46.287 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1921.039 E(kin)=8525.432 temperature=500.635 | | Etotal =-10446.471 grad(E)=35.649 E(BOND)=2722.762 E(ANGL)=2405.100 | | E(DIHE)=1942.397 E(IMPR)=201.215 E(VDW )=578.884 E(ELEC)=-18419.994 | | E(HARM)=0.000 E(CDIH)=23.274 E(NCS )=0.000 E(NOE )=99.892 | | 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 1100 steps ----------------------- | E(kin)+E(total)=571.607 E(kin)=61.154 temperature=3.591 | | Etotal =567.566 grad(E)=0.691 E(BOND)=89.060 E(ANGL)=69.696 | | E(DIHE)=108.562 E(IMPR)=15.786 E(VDW )=125.669 E(ELEC)=331.314 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=11.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2318.104 E(kin)=8507.746 temperature=499.597 | | Etotal =-10825.850 grad(E)=35.560 E(BOND)=2766.683 E(ANGL)=2353.996 | | E(DIHE)=1879.403 E(IMPR)=203.775 E(VDW )=375.433 E(ELEC)=-18531.574 | | E(HARM)=0.000 E(CDIH)=26.553 E(NCS )=0.000 E(NOE )=99.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.028 E(kin)=8495.677 temperature=498.888 | | Etotal =-10943.705 grad(E)=35.148 E(BOND)=2647.897 E(ANGL)=2393.282 | | E(DIHE)=1867.388 E(IMPR)=210.214 E(VDW )=372.585 E(ELEC)=-18556.552 | | E(HARM)=0.000 E(CDIH)=22.668 E(NCS )=0.000 E(NOE )=98.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.649 E(kin)=71.021 temperature=4.171 | | Etotal =103.907 grad(E)=0.280 E(BOND)=47.270 E(ANGL)=34.480 | | E(DIHE)=13.922 E(IMPR)=6.668 E(VDW )=19.548 E(ELEC)=67.435 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1943.951 E(kin)=8524.138 temperature=500.559 | | Etotal =-10468.089 grad(E)=35.627 E(BOND)=2719.507 E(ANGL)=2404.586 | | E(DIHE)=1939.136 E(IMPR)=201.606 E(VDW )=569.915 E(ELEC)=-18425.931 | | E(HARM)=0.000 E(CDIH)=23.247 E(NCS )=0.000 E(NOE )=99.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=569.474 E(kin)=61.914 temperature=3.636 | | Etotal =564.693 grad(E)=0.685 E(BOND)=88.978 E(ANGL)=68.584 | | E(DIHE)=107.311 E(IMPR)=15.610 E(VDW )=129.972 E(ELEC)=325.530 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2508.575 E(kin)=8497.953 temperature=499.021 | | Etotal =-11006.528 grad(E)=35.295 E(BOND)=2735.321 E(ANGL)=2360.510 | | E(DIHE)=1862.629 E(IMPR)=213.217 E(VDW )=482.679 E(ELEC)=-18789.444 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=110.969 | | 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)=-2387.424 E(kin)=8537.962 temperature=501.371 | | Etotal =-10925.386 grad(E)=35.192 E(BOND)=2655.958 E(ANGL)=2369.311 | | E(DIHE)=1871.484 E(IMPR)=201.688 E(VDW )=448.690 E(ELEC)=-18595.167 | | E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=99.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.240 E(kin)=54.246 temperature=3.185 | | Etotal =79.814 grad(E)=0.228 E(BOND)=40.124 E(ANGL)=32.158 | | E(DIHE)=12.761 E(IMPR)=5.016 E(VDW )=39.053 E(ELEC)=85.784 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1962.429 E(kin)=8524.714 temperature=500.593 | | Etotal =-10487.143 grad(E)=35.609 E(BOND)=2716.859 E(ANGL)=2403.116 | | E(DIHE)=1936.317 E(IMPR)=201.609 E(VDW )=564.864 E(ELEC)=-18432.983 | | E(HARM)=0.000 E(CDIH)=23.244 E(NCS )=0.000 E(NOE )=99.830 | | 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 1200 steps ----------------------- | E(kin)+E(total)=564.577 E(kin)=61.675 temperature=3.622 | | Etotal =560.542 grad(E)=0.678 E(BOND)=88.405 E(ANGL)=67.828 | | E(DIHE)=105.950 E(IMPR)=15.316 E(VDW )=129.766 E(ELEC)=320.944 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=11.205 | | 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 679832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2636.994 E(kin)=8474.317 temperature=497.634 | | Etotal =-11111.311 grad(E)=35.293 E(BOND)=2651.426 E(ANGL)=2340.584 | | E(DIHE)=1859.144 E(IMPR)=203.210 E(VDW )=403.467 E(ELEC)=-18702.042 | | E(HARM)=0.000 E(CDIH)=25.958 E(NCS )=0.000 E(NOE )=106.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.205 E(kin)=8529.206 temperature=500.857 | | Etotal =-11126.410 grad(E)=35.022 E(BOND)=2644.322 E(ANGL)=2358.220 | | E(DIHE)=1852.590 E(IMPR)=205.399 E(VDW )=410.993 E(ELEC)=-18722.839 | | E(HARM)=0.000 E(CDIH)=22.464 E(NCS )=0.000 E(NOE )=102.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.074 E(kin)=45.003 temperature=2.643 | | Etotal =46.643 grad(E)=0.213 E(BOND)=45.914 E(ANGL)=42.221 | | E(DIHE)=12.998 E(IMPR)=8.808 E(VDW )=24.757 E(ELEC)=31.139 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=9.887 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1987.820 E(kin)=8524.894 temperature=500.604 | | Etotal =-10512.714 grad(E)=35.585 E(BOND)=2713.958 E(ANGL)=2401.320 | | E(DIHE)=1932.968 E(IMPR)=201.761 E(VDW )=558.709 E(ELEC)=-18444.577 | | E(HARM)=0.000 E(CDIH)=23.212 E(NCS )=0.000 E(NOE )=99.935 | | 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 1250 steps ----------------------- | E(kin)+E(total)=567.024 E(kin)=61.102 temperature=3.588 | | Etotal =563.399 grad(E)=0.676 E(BOND)=88.257 E(ANGL)=67.567 | | E(DIHE)=105.130 E(IMPR)=15.128 E(VDW )=130.764 E(ELEC)=319.609 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=11.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2564.943 E(kin)=8497.731 temperature=499.008 | | Etotal =-11062.674 grad(E)=35.288 E(BOND)=2640.999 E(ANGL)=2310.653 | | E(DIHE)=1866.383 E(IMPR)=198.139 E(VDW )=372.326 E(ELEC)=-18561.781 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=93.731 | | 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)=-2570.750 E(kin)=8507.228 temperature=499.566 | | Etotal =-11077.978 grad(E)=35.036 E(BOND)=2644.532 E(ANGL)=2296.808 | | E(DIHE)=1863.376 E(IMPR)=199.102 E(VDW )=444.794 E(ELEC)=-18656.633 | | E(HARM)=0.000 E(CDIH)=21.860 E(NCS )=0.000 E(NOE )=108.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.493 E(kin)=49.368 temperature=2.899 | | Etotal =58.482 grad(E)=0.275 E(BOND)=40.162 E(ANGL)=38.602 | | E(DIHE)=6.894 E(IMPR)=4.982 E(VDW )=28.039 E(ELEC)=48.774 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=15.063 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2010.241 E(kin)=8524.215 temperature=500.564 | | Etotal =-10534.455 grad(E)=35.564 E(BOND)=2711.287 E(ANGL)=2397.301 | | E(DIHE)=1930.291 E(IMPR)=201.659 E(VDW )=554.328 E(ELEC)=-18452.733 | | E(HARM)=0.000 E(CDIH)=23.160 E(NCS )=0.000 E(NOE )=100.252 | | 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 1300 steps ----------------------- | E(kin)+E(total)=567.259 E(kin)=60.788 temperature=3.570 | | Etotal =563.168 grad(E)=0.673 E(BOND)=87.920 E(ANGL)=69.649 | | E(DIHE)=103.962 E(IMPR)=14.875 E(VDW )=130.199 E(ELEC)=316.189 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2551.204 E(kin)=8514.365 temperature=499.985 | | Etotal =-11065.570 grad(E)=35.294 E(BOND)=2714.268 E(ANGL)=2338.351 | | E(DIHE)=1840.829 E(IMPR)=202.430 E(VDW )=302.306 E(ELEC)=-18579.288 | | E(HARM)=0.000 E(CDIH)=21.887 E(NCS )=0.000 E(NOE )=93.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.236 E(kin)=8513.246 temperature=499.920 | | Etotal =-11065.482 grad(E)=35.066 E(BOND)=2646.662 E(ANGL)=2332.642 | | E(DIHE)=1853.687 E(IMPR)=203.711 E(VDW )=364.459 E(ELEC)=-18580.286 | | E(HARM)=0.000 E(CDIH)=23.182 E(NCS )=0.000 E(NOE )=90.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.630 E(kin)=34.941 temperature=2.052 | | Etotal =37.397 grad(E)=0.258 E(BOND)=27.305 E(ANGL)=41.458 | | E(DIHE)=9.303 E(IMPR)=8.142 E(VDW )=24.402 E(ELEC)=40.914 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=6.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2030.314 E(kin)=8523.808 temperature=500.540 | | Etotal =-10554.123 grad(E)=35.546 E(BOND)=2708.894 E(ANGL)=2394.906 | | E(DIHE)=1927.454 E(IMPR)=201.735 E(VDW )=547.295 E(ELEC)=-18457.457 | | E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=99.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=565.994 E(kin)=60.065 temperature=3.527 | | Etotal =561.712 grad(E)=0.669 E(BOND)=87.294 E(ANGL)=69.886 | | E(DIHE)=103.055 E(IMPR)=14.686 E(VDW )=132.785 E(ELEC)=311.311 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=11.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2534.057 E(kin)=8512.098 temperature=499.852 | | Etotal =-11046.155 grad(E)=34.747 E(BOND)=2581.439 E(ANGL)=2339.135 | | E(DIHE)=1847.758 E(IMPR)=194.298 E(VDW )=406.037 E(ELEC)=-18547.247 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=114.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.725 E(kin)=8510.064 temperature=499.733 | | Etotal =-11115.789 grad(E)=35.022 E(BOND)=2645.657 E(ANGL)=2334.512 | | E(DIHE)=1843.629 E(IMPR)=190.307 E(VDW )=291.463 E(ELEC)=-18547.425 | | E(HARM)=0.000 E(CDIH)=23.136 E(NCS )=0.000 E(NOE )=102.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.470 E(kin)=52.748 temperature=3.098 | | Etotal =59.828 grad(E)=0.214 E(BOND)=36.497 E(ANGL)=32.817 | | E(DIHE)=8.638 E(IMPR)=6.569 E(VDW )=38.965 E(ELEC)=36.046 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=9.204 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2050.865 E(kin)=8523.317 temperature=500.511 | | Etotal =-10574.182 grad(E)=35.527 E(BOND)=2706.635 E(ANGL)=2392.749 | | E(DIHE)=1924.460 E(IMPR)=201.326 E(VDW )=538.159 E(ELEC)=-18460.670 | | E(HARM)=0.000 E(CDIH)=23.160 E(NCS )=0.000 E(NOE )=99.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=565.984 E(kin)=59.873 temperature=3.516 | | Etotal =561.466 grad(E)=0.665 E(BOND)=86.795 E(ANGL)=69.812 | | E(DIHE)=102.400 E(IMPR)=14.629 E(VDW )=138.961 E(ELEC)=306.233 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=11.397 | | 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 680957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2477.859 E(kin)=8529.445 temperature=500.871 | | Etotal =-11007.304 grad(E)=35.075 E(BOND)=2666.141 E(ANGL)=2351.254 | | E(DIHE)=1848.796 E(IMPR)=195.617 E(VDW )=415.742 E(ELEC)=-18608.606 | | E(HARM)=0.000 E(CDIH)=24.333 E(NCS )=0.000 E(NOE )=99.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.112 E(kin)=8509.640 temperature=499.708 | | Etotal =-11000.752 grad(E)=35.129 E(BOND)=2660.161 E(ANGL)=2336.501 | | E(DIHE)=1869.330 E(IMPR)=195.766 E(VDW )=386.056 E(ELEC)=-18573.003 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=104.051 | | 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)=19.362 E(kin)=38.378 temperature=2.254 | | Etotal =38.503 grad(E)=0.141 E(BOND)=42.432 E(ANGL)=33.297 | | E(DIHE)=11.006 E(IMPR)=5.262 E(VDW )=35.417 E(ELEC)=47.684 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2066.046 E(kin)=8522.846 temperature=500.483 | | Etotal =-10588.892 grad(E)=35.513 E(BOND)=2705.033 E(ANGL)=2390.809 | | E(DIHE)=1922.559 E(IMPR)=201.135 E(VDW )=532.914 E(ELEC)=-18464.544 | | E(HARM)=0.000 E(CDIH)=23.065 E(NCS )=0.000 E(NOE )=100.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=561.923 E(kin)=59.315 temperature=3.483 | | Etotal =557.210 grad(E)=0.658 E(BOND)=86.067 E(ANGL)=69.636 | | E(DIHE)=101.141 E(IMPR)=14.443 E(VDW )=139.492 E(ELEC)=301.734 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=11.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2459.910 E(kin)=8508.153 temperature=499.620 | | Etotal =-10968.063 grad(E)=35.347 E(BOND)=2683.038 E(ANGL)=2384.908 | | E(DIHE)=1847.744 E(IMPR)=187.893 E(VDW )=368.619 E(ELEC)=-18569.494 | | E(HARM)=0.000 E(CDIH)=24.475 E(NCS )=0.000 E(NOE )=104.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.050 E(kin)=8513.043 temperature=499.908 | | Etotal =-11017.093 grad(E)=35.091 E(BOND)=2663.625 E(ANGL)=2357.528 | | E(DIHE)=1835.115 E(IMPR)=192.330 E(VDW )=377.562 E(ELEC)=-18553.845 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=90.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.629 E(kin)=41.184 temperature=2.418 | | Etotal =44.927 grad(E)=0.216 E(BOND)=41.799 E(ANGL)=30.717 | | E(DIHE)=16.194 E(IMPR)=3.559 E(VDW )=25.934 E(ELEC)=41.525 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=7.680 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2080.646 E(kin)=8522.519 temperature=500.464 | | Etotal =-10603.165 grad(E)=35.499 E(BOND)=2703.653 E(ANGL)=2389.700 | | E(DIHE)=1919.645 E(IMPR)=200.841 E(VDW )=527.735 E(ELEC)=-18467.521 | | E(HARM)=0.000 E(CDIH)=22.957 E(NCS )=0.000 E(NOE )=99.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=558.057 E(kin)=58.827 temperature=3.454 | | Etotal =553.271 grad(E)=0.653 E(BOND)=85.289 E(ANGL)=68.954 | | E(DIHE)=100.716 E(IMPR)=14.303 E(VDW )=140.034 E(ELEC)=297.192 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=11.300 | | 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 680308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2427.450 E(kin)=8527.274 temperature=500.743 | | Etotal =-10954.724 grad(E)=35.415 E(BOND)=2746.887 E(ANGL)=2293.096 | | E(DIHE)=1872.963 E(IMPR)=192.221 E(VDW )=364.685 E(ELEC)=-18530.700 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=90.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.758 E(kin)=8510.707 temperature=499.770 | | Etotal =-10941.465 grad(E)=35.223 E(BOND)=2674.746 E(ANGL)=2374.078 | | E(DIHE)=1859.690 E(IMPR)=197.409 E(VDW )=382.935 E(ELEC)=-18539.775 | | E(HARM)=0.000 E(CDIH)=20.552 E(NCS )=0.000 E(NOE )=88.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.919 E(kin)=57.207 temperature=3.359 | | Etotal =57.946 grad(E)=0.245 E(BOND)=46.625 E(ANGL)=35.820 | | E(DIHE)=14.557 E(IMPR)=4.252 E(VDW )=14.403 E(ELEC)=28.960 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2091.940 E(kin)=8522.138 temperature=500.442 | | Etotal =-10614.078 grad(E)=35.490 E(BOND)=2702.720 E(ANGL)=2389.196 | | E(DIHE)=1917.711 E(IMPR)=200.731 E(VDW )=523.064 E(ELEC)=-18469.851 | | E(HARM)=0.000 E(CDIH)=22.880 E(NCS )=0.000 E(NOE )=99.473 | | 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 1550 steps ----------------------- | E(kin)+E(total)=552.477 E(kin)=58.812 temperature=3.454 | | Etotal =547.645 grad(E)=0.646 E(BOND)=84.473 E(ANGL)=68.193 | | E(DIHE)=99.677 E(IMPR)=14.104 E(VDW )=140.136 E(ELEC)=292.684 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=11.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2307.527 E(kin)=8552.480 temperature=502.223 | | Etotal =-10860.007 grad(E)=35.110 E(BOND)=2651.898 E(ANGL)=2414.172 | | E(DIHE)=1849.059 E(IMPR)=208.480 E(VDW )=442.055 E(ELEC)=-18557.425 | | E(HARM)=0.000 E(CDIH)=29.198 E(NCS )=0.000 E(NOE )=102.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.817 E(kin)=8499.870 temperature=499.134 | | Etotal =-10881.687 grad(E)=35.241 E(BOND)=2676.229 E(ANGL)=2366.815 | | E(DIHE)=1860.380 E(IMPR)=200.979 E(VDW )=352.340 E(ELEC)=-18452.658 | | E(HARM)=0.000 E(CDIH)=23.596 E(NCS )=0.000 E(NOE )=90.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.277 E(kin)=56.968 temperature=3.345 | | Etotal =95.093 grad(E)=0.190 E(BOND)=44.710 E(ANGL)=34.274 | | E(DIHE)=6.498 E(IMPR)=7.167 E(VDW )=66.259 E(ELEC)=66.866 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2100.998 E(kin)=8521.442 temperature=500.401 | | Etotal =-10622.441 grad(E)=35.483 E(BOND)=2701.892 E(ANGL)=2388.497 | | E(DIHE)=1915.919 E(IMPR)=200.738 E(VDW )=517.729 E(ELEC)=-18469.314 | | E(HARM)=0.000 E(CDIH)=22.902 E(NCS )=0.000 E(NOE )=99.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=546.289 E(kin)=58.883 temperature=3.458 | | Etotal =541.289 grad(E)=0.638 E(BOND)=83.645 E(ANGL)=67.505 | | E(DIHE)=98.620 E(IMPR)=13.940 E(VDW )=141.577 E(ELEC)=288.333 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2441.076 E(kin)=8476.480 temperature=497.761 | | Etotal =-10917.556 grad(E)=35.684 E(BOND)=2739.006 E(ANGL)=2360.071 | | E(DIHE)=1844.172 E(IMPR)=184.460 E(VDW )=312.985 E(ELEC)=-18497.441 | | E(HARM)=0.000 E(CDIH)=37.962 E(NCS )=0.000 E(NOE )=101.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2420.082 E(kin)=8531.021 temperature=500.963 | | Etotal =-10951.103 grad(E)=35.169 E(BOND)=2670.173 E(ANGL)=2367.901 | | E(DIHE)=1846.299 E(IMPR)=199.857 E(VDW )=398.259 E(ELEC)=-18555.450 | | E(HARM)=0.000 E(CDIH)=21.776 E(NCS )=0.000 E(NOE )=100.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.964 E(kin)=57.954 temperature=3.403 | | Etotal =60.821 grad(E)=0.250 E(BOND)=38.966 E(ANGL)=28.806 | | E(DIHE)=7.284 E(IMPR)=6.722 E(VDW )=45.933 E(ELEC)=60.651 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=8.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2110.668 E(kin)=8521.732 temperature=500.418 | | Etotal =-10632.400 grad(E)=35.473 E(BOND)=2700.931 E(ANGL)=2387.873 | | E(DIHE)=1913.809 E(IMPR)=200.712 E(VDW )=514.109 E(ELEC)=-18471.924 | | E(HARM)=0.000 E(CDIH)=22.868 E(NCS )=0.000 E(NOE )=99.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=540.789 E(kin)=58.878 temperature=3.457 | | Etotal =536.098 grad(E)=0.632 E(BOND)=82.825 E(ANGL)=66.756 | | E(DIHE)=97.853 E(IMPR)=13.778 E(VDW )=141.138 E(ELEC)=284.510 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=11.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2501.480 E(kin)=8571.721 temperature=503.353 | | Etotal =-11073.201 grad(E)=35.132 E(BOND)=2629.621 E(ANGL)=2305.662 | | E(DIHE)=1832.178 E(IMPR)=194.386 E(VDW )=308.518 E(ELEC)=-18467.681 | | E(HARM)=0.000 E(CDIH)=25.421 E(NCS )=0.000 E(NOE )=98.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.895 E(kin)=8523.823 temperature=500.541 | | Etotal =-11019.718 grad(E)=35.083 E(BOND)=2648.789 E(ANGL)=2349.984 | | E(DIHE)=1850.688 E(IMPR)=198.920 E(VDW )=312.587 E(ELEC)=-18496.045 | | E(HARM)=0.000 E(CDIH)=21.986 E(NCS )=0.000 E(NOE )=93.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.179 E(kin)=44.647 temperature=2.622 | | Etotal =43.928 grad(E)=0.220 E(BOND)=32.326 E(ANGL)=46.064 | | E(DIHE)=9.846 E(IMPR)=7.019 E(VDW )=18.102 E(ELEC)=37.015 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=6.710 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2121.998 E(kin)=8521.794 temperature=500.421 | | Etotal =-10643.792 grad(E)=35.462 E(BOND)=2699.397 E(ANGL)=2386.758 | | E(DIHE)=1911.953 E(IMPR)=200.659 E(VDW )=508.182 E(ELEC)=-18472.634 | | E(HARM)=0.000 E(CDIH)=22.842 E(NCS )=0.000 E(NOE )=99.051 | | 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 1700 steps ----------------------- | E(kin)+E(total)=536.751 E(kin)=58.510 temperature=3.436 | | Etotal =532.248 grad(E)=0.627 E(BOND)=82.259 E(ANGL)=66.549 | | E(DIHE)=97.006 E(IMPR)=13.630 E(VDW )=143.189 E(ELEC)=280.396 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=11.205 | | 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 673086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2378.102 E(kin)=8437.739 temperature=495.486 | | Etotal =-10815.841 grad(E)=35.518 E(BOND)=2665.158 E(ANGL)=2400.615 | | E(DIHE)=1843.684 E(IMPR)=193.746 E(VDW )=352.093 E(ELEC)=-18388.876 | | E(HARM)=0.000 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=100.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.685 E(kin)=8496.257 temperature=498.922 | | Etotal =-10966.942 grad(E)=35.079 E(BOND)=2653.277 E(ANGL)=2357.163 | | E(DIHE)=1846.384 E(IMPR)=199.534 E(VDW )=332.199 E(ELEC)=-18476.226 | | E(HARM)=0.000 E(CDIH)=21.207 E(NCS )=0.000 E(NOE )=99.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.802 E(kin)=39.573 temperature=2.324 | | Etotal =72.843 grad(E)=0.198 E(BOND)=36.682 E(ANGL)=36.024 | | E(DIHE)=15.941 E(IMPR)=10.471 E(VDW )=29.662 E(ELEC)=28.701 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2131.960 E(kin)=8521.064 temperature=500.379 | | Etotal =-10653.025 grad(E)=35.451 E(BOND)=2698.080 E(ANGL)=2385.913 | | E(DIHE)=1910.079 E(IMPR)=200.627 E(VDW )=503.154 E(ELEC)=-18472.736 | | E(HARM)=0.000 E(CDIH)=22.795 E(NCS )=0.000 E(NOE )=99.064 | | 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 1750 steps ----------------------- | E(kin)+E(total)=532.290 E(kin)=58.210 temperature=3.418 | | Etotal =527.488 grad(E)=0.622 E(BOND)=81.675 E(ANGL)=66.057 | | E(DIHE)=96.270 E(IMPR)=13.551 E(VDW )=144.228 E(ELEC)=276.405 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=11.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2413.344 E(kin)=8500.945 temperature=499.197 | | Etotal =-10914.289 grad(E)=35.731 E(BOND)=2730.917 E(ANGL)=2349.396 | | E(DIHE)=1827.716 E(IMPR)=196.147 E(VDW )=321.025 E(ELEC)=-18450.080 | | E(HARM)=0.000 E(CDIH)=20.130 E(NCS )=0.000 E(NOE )=90.460 | | 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)=-2352.793 E(kin)=8521.839 temperature=500.424 | | Etotal =-10874.633 grad(E)=35.222 E(BOND)=2661.693 E(ANGL)=2369.915 | | E(DIHE)=1828.132 E(IMPR)=186.203 E(VDW )=276.878 E(ELEC)=-18316.911 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=98.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.133 E(kin)=50.817 temperature=2.984 | | Etotal =69.250 grad(E)=0.267 E(BOND)=39.357 E(ANGL)=37.493 | | E(DIHE)=10.224 E(IMPR)=7.996 E(VDW )=25.017 E(ELEC)=68.884 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2138.095 E(kin)=8521.086 temperature=500.380 | | Etotal =-10659.180 grad(E)=35.444 E(BOND)=2697.069 E(ANGL)=2385.468 | | E(DIHE)=1907.803 E(IMPR)=200.226 E(VDW )=496.868 E(ELEC)=-18468.408 | | E(HARM)=0.000 E(CDIH)=22.755 E(NCS )=0.000 E(NOE )=99.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=526.150 E(kin)=58.018 temperature=3.407 | | Etotal =521.511 grad(E)=0.616 E(BOND)=81.020 E(ANGL)=65.485 | | E(DIHE)=95.889 E(IMPR)=13.636 E(VDW )=147.052 E(ELEC)=273.980 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=11.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2357.006 E(kin)=8482.408 temperature=498.109 | | Etotal =-10839.414 grad(E)=35.637 E(BOND)=2699.959 E(ANGL)=2370.723 | | E(DIHE)=1860.645 E(IMPR)=184.957 E(VDW )=308.860 E(ELEC)=-18379.914 | | E(HARM)=0.000 E(CDIH)=26.085 E(NCS )=0.000 E(NOE )=89.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.299 E(kin)=8505.784 temperature=499.481 | | Etotal =-10941.082 grad(E)=35.250 E(BOND)=2669.762 E(ANGL)=2339.307 | | E(DIHE)=1850.349 E(IMPR)=189.654 E(VDW )=353.501 E(ELEC)=-18455.884 | | E(HARM)=0.000 E(CDIH)=21.646 E(NCS )=0.000 E(NOE )=90.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.020 E(kin)=45.821 temperature=2.691 | | Etotal =60.912 grad(E)=0.269 E(BOND)=29.557 E(ANGL)=45.100 | | E(DIHE)=13.664 E(IMPR)=7.455 E(VDW )=31.451 E(ELEC)=35.364 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2146.127 E(kin)=8520.672 temperature=500.356 | | Etotal =-10666.799 grad(E)=35.439 E(BOND)=2696.331 E(ANGL)=2384.221 | | E(DIHE)=1906.250 E(IMPR)=199.940 E(VDW )=492.993 E(ELEC)=-18468.069 | | E(HARM)=0.000 E(CDIH)=22.725 E(NCS )=0.000 E(NOE )=98.809 | | 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 1850 steps ----------------------- | E(kin)+E(total)=521.253 E(kin)=57.775 temperature=3.393 | | Etotal =516.540 grad(E)=0.610 E(BOND)=80.187 E(ANGL)=65.448 | | E(DIHE)=95.068 E(IMPR)=13.614 E(VDW )=146.993 E(ELEC)=270.322 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=11.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2377.508 E(kin)=8495.127 temperature=498.856 | | Etotal =-10872.635 grad(E)=35.180 E(BOND)=2676.885 E(ANGL)=2368.007 | | E(DIHE)=1844.024 E(IMPR)=189.199 E(VDW )=301.830 E(ELEC)=-18362.042 | | E(HARM)=0.000 E(CDIH)=18.363 E(NCS )=0.000 E(NOE )=91.099 | | 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)=-2352.178 E(kin)=8516.442 temperature=500.107 | | Etotal =-10868.620 grad(E)=35.345 E(BOND)=2678.072 E(ANGL)=2373.599 | | E(DIHE)=1860.211 E(IMPR)=191.715 E(VDW )=334.774 E(ELEC)=-18418.730 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=91.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.120 E(kin)=32.662 temperature=1.918 | | Etotal =37.271 grad(E)=0.167 E(BOND)=34.643 E(ANGL)=28.716 | | E(DIHE)=7.356 E(IMPR)=6.349 E(VDW )=28.499 E(ELEC)=30.305 | | E(HARM)=0.000 E(CDIH)=2.735 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 1900 steps ----------------------------- | E(kin)+E(total)=-2151.550 E(kin)=8520.561 temperature=500.349 | | Etotal =-10672.110 grad(E)=35.437 E(BOND)=2695.850 E(ANGL)=2383.941 | | E(DIHE)=1905.039 E(IMPR)=199.724 E(VDW )=488.830 E(ELEC)=-18466.771 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=98.607 | | 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 1900 steps ----------------------- | E(kin)+E(total)=515.415 E(kin)=57.260 temperature=3.362 | | Etotal =510.757 grad(E)=0.603 E(BOND)=79.378 E(ANGL)=64.771 | | E(DIHE)=94.106 E(IMPR)=13.538 E(VDW )=147.313 E(ELEC)=266.904 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=10.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2382.794 E(kin)=8464.301 temperature=497.045 | | Etotal =-10847.095 grad(E)=35.423 E(BOND)=2688.021 E(ANGL)=2390.144 | | E(DIHE)=1838.997 E(IMPR)=202.110 E(VDW )=348.839 E(ELEC)=-18429.815 | | E(HARM)=0.000 E(CDIH)=28.200 E(NCS )=0.000 E(NOE )=86.409 | | 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)=-2342.994 E(kin)=8515.159 temperature=500.032 | | Etotal =-10858.152 grad(E)=35.410 E(BOND)=2679.417 E(ANGL)=2353.264 | | E(DIHE)=1836.974 E(IMPR)=190.462 E(VDW )=317.231 E(ELEC)=-18346.441 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=90.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.834 E(kin)=43.669 temperature=2.564 | | Etotal =46.676 grad(E)=0.222 E(BOND)=38.193 E(ANGL)=33.011 | | E(DIHE)=6.960 E(IMPR)=6.993 E(VDW )=23.951 E(ELEC)=40.509 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=13.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2156.458 E(kin)=8520.422 temperature=500.341 | | Etotal =-10676.881 grad(E)=35.436 E(BOND)=2695.429 E(ANGL)=2383.155 | | E(DIHE)=1903.293 E(IMPR)=199.486 E(VDW )=484.430 E(ELEC)=-18463.686 | | E(HARM)=0.000 E(CDIH)=22.608 E(NCS )=0.000 E(NOE )=98.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=509.675 E(kin)=56.958 temperature=3.345 | | Etotal =505.078 grad(E)=0.597 E(BOND)=78.635 E(ANGL)=64.337 | | E(DIHE)=93.519 E(IMPR)=13.489 E(VDW )=147.970 E(ELEC)=264.225 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=11.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2345.056 E(kin)=8526.600 temperature=500.704 | | Etotal =-10871.656 grad(E)=35.421 E(BOND)=2725.494 E(ANGL)=2305.506 | | E(DIHE)=1851.846 E(IMPR)=213.325 E(VDW )=313.736 E(ELEC)=-18379.146 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=77.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.352 E(kin)=8512.011 temperature=499.847 | | Etotal =-10817.363 grad(E)=35.463 E(BOND)=2683.364 E(ANGL)=2341.813 | | E(DIHE)=1852.669 E(IMPR)=197.369 E(VDW )=333.701 E(ELEC)=-18330.391 | | E(HARM)=0.000 E(CDIH)=18.693 E(NCS )=0.000 E(NOE )=85.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.633 E(kin)=42.369 temperature=2.488 | | Etotal =47.510 grad(E)=0.276 E(BOND)=38.283 E(ANGL)=40.558 | | E(DIHE)=11.454 E(IMPR)=9.821 E(VDW )=17.428 E(ELEC)=29.165 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2160.181 E(kin)=8520.212 temperature=500.329 | | Etotal =-10680.393 grad(E)=35.437 E(BOND)=2695.127 E(ANGL)=2382.121 | | E(DIHE)=1902.028 E(IMPR)=199.433 E(VDW )=480.662 E(ELEC)=-18460.353 | | E(HARM)=0.000 E(CDIH)=22.510 E(NCS )=0.000 E(NOE )=98.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=503.822 E(kin)=56.655 temperature=3.327 | | Etotal =499.263 grad(E)=0.591 E(BOND)=77.905 E(ANGL)=64.176 | | E(DIHE)=92.698 E(IMPR)=13.414 E(VDW )=148.017 E(ELEC)=261.771 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=11.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.02174 0.00886 -0.01627 ang. mom. [amu A/ps] :-151340.36368 -2514.57710 56724.93076 kin. ener. [Kcal/mol] : 0.27855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 666074 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)=-1023.464 E(kin)=8515.433 temperature=500.048 | | Etotal =-9538.898 grad(E)=34.951 E(BOND)=2673.681 E(ANGL)=2370.183 | | E(DIHE)=3086.410 E(IMPR)=298.655 E(VDW )=313.736 E(ELEC)=-18379.146 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=77.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1061.857 E(kin)=8517.953 temperature=500.196 | | Etotal =-9579.810 grad(E)=35.373 E(BOND)=2693.512 E(ANGL)=2390.653 | | E(DIHE)=2947.638 E(IMPR)=232.429 E(VDW )=362.313 E(ELEC)=-18332.179 | | E(HARM)=0.000 E(CDIH)=21.338 E(NCS )=0.000 E(NOE )=104.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1018.950 E(kin)=8519.805 temperature=500.305 | | Etotal =-9538.755 grad(E)=35.834 E(BOND)=2748.144 E(ANGL)=2385.991 | | E(DIHE)=2977.195 E(IMPR)=252.064 E(VDW )=348.874 E(ELEC)=-18363.891 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=91.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.066 E(kin)=66.659 temperature=3.914 | | Etotal =85.738 grad(E)=0.451 E(BOND)=45.739 E(ANGL)=43.696 | | E(DIHE)=34.877 E(IMPR)=25.311 E(VDW )=39.777 E(ELEC)=59.565 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=10.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1077.126 E(kin)=8486.136 temperature=498.328 | | Etotal =-9563.261 grad(E)=36.051 E(BOND)=2816.314 E(ANGL)=2355.460 | | E(DIHE)=2927.811 E(IMPR)=234.862 E(VDW )=321.471 E(ELEC)=-18343.297 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=105.385 | | 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)=-1098.632 E(kin)=8518.959 temperature=500.255 | | Etotal =-9617.591 grad(E)=35.703 E(BOND)=2740.976 E(ANGL)=2359.081 | | E(DIHE)=2940.862 E(IMPR)=233.605 E(VDW )=306.497 E(ELEC)=-18323.505 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=102.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.941 E(kin)=60.207 temperature=3.536 | | Etotal =68.423 grad(E)=0.449 E(BOND)=39.499 E(ANGL)=48.070 | | E(DIHE)=7.035 E(IMPR)=3.494 E(VDW )=23.278 E(ELEC)=38.209 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=11.178 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1058.791 E(kin)=8519.382 temperature=500.280 | | Etotal =-9578.173 grad(E)=35.768 E(BOND)=2744.560 E(ANGL)=2372.536 | | E(DIHE)=2959.029 E(IMPR)=242.834 E(VDW )=327.686 E(ELEC)=-18343.698 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=97.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.492 E(kin)=63.517 temperature=3.730 | | Etotal =87.007 grad(E)=0.455 E(BOND)=42.883 E(ANGL)=47.865 | | E(DIHE)=31.032 E(IMPR)=20.288 E(VDW )=38.872 E(ELEC)=53.960 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=12.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1170.706 E(kin)=8518.167 temperature=500.208 | | Etotal =-9688.873 grad(E)=35.737 E(BOND)=2726.012 E(ANGL)=2309.613 | | E(DIHE)=2914.315 E(IMPR)=250.933 E(VDW )=297.468 E(ELEC)=-18302.814 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=94.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1157.217 E(kin)=8526.442 temperature=500.694 | | Etotal =-9683.659 grad(E)=35.663 E(BOND)=2739.422 E(ANGL)=2355.895 | | E(DIHE)=2913.721 E(IMPR)=232.961 E(VDW )=321.430 E(ELEC)=-18365.136 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=99.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.826 E(kin)=47.099 temperature=2.766 | | Etotal =66.758 grad(E)=0.242 E(BOND)=38.315 E(ANGL)=30.723 | | E(DIHE)=18.626 E(IMPR)=7.385 E(VDW )=11.632 E(ELEC)=46.076 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1091.600 E(kin)=8521.735 temperature=500.418 | | Etotal =-9613.335 grad(E)=35.733 E(BOND)=2742.847 E(ANGL)=2366.989 | | E(DIHE)=2943.926 E(IMPR)=239.543 E(VDW )=325.600 E(ELEC)=-18350.844 | | E(HARM)=0.000 E(CDIH)=20.624 E(NCS )=0.000 E(NOE )=97.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.544 E(kin)=58.652 temperature=3.444 | | Etotal =94.895 grad(E)=0.400 E(BOND)=41.487 E(ANGL)=43.630 | | E(DIHE)=34.840 E(IMPR)=17.727 E(VDW )=32.575 E(ELEC)=52.449 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=11.255 | | 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 666355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1133.077 E(kin)=8514.408 temperature=499.988 | | Etotal =-9647.484 grad(E)=35.698 E(BOND)=2683.978 E(ANGL)=2445.729 | | E(DIHE)=2895.607 E(IMPR)=253.090 E(VDW )=276.724 E(ELEC)=-18326.040 | | E(HARM)=0.000 E(CDIH)=19.718 E(NCS )=0.000 E(NOE )=103.708 | | 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)=-1149.064 E(kin)=8509.656 temperature=499.709 | | Etotal =-9658.720 grad(E)=35.639 E(BOND)=2745.695 E(ANGL)=2379.192 | | E(DIHE)=2902.560 E(IMPR)=250.732 E(VDW )=309.350 E(ELEC)=-18368.574 | | E(HARM)=0.000 E(CDIH)=19.379 E(NCS )=0.000 E(NOE )=102.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.407 E(kin)=47.889 temperature=2.812 | | Etotal =54.185 grad(E)=0.368 E(BOND)=51.581 E(ANGL)=48.465 | | E(DIHE)=10.281 E(IMPR)=7.739 E(VDW )=38.988 E(ELEC)=41.716 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1105.966 E(kin)=8518.716 temperature=500.241 | | Etotal =-9624.681 grad(E)=35.710 E(BOND)=2743.559 E(ANGL)=2370.040 | | E(DIHE)=2933.585 E(IMPR)=242.340 E(VDW )=321.538 E(ELEC)=-18355.277 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=99.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.967 E(kin)=56.398 temperature=3.312 | | Etotal =88.736 grad(E)=0.394 E(BOND)=44.245 E(ANGL)=45.197 | | E(DIHE)=35.463 E(IMPR)=16.557 E(VDW )=35.005 E(ELEC)=50.569 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=10.184 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.04670 0.06210 0.04453 ang. mom. [amu A/ps] :-258020.41848 394545.54459 461975.43813 kin. ener. [Kcal/mol] : 2.73780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1337.124 E(kin)=8193.499 temperature=481.143 | | Etotal =-9530.623 grad(E)=35.197 E(BOND)=2632.931 E(ANGL)=2512.402 | | E(DIHE)=2895.607 E(IMPR)=354.326 E(VDW )=276.724 E(ELEC)=-18326.040 | | E(HARM)=0.000 E(CDIH)=19.718 E(NCS )=0.000 E(NOE )=103.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1897.762 E(kin)=8153.379 temperature=478.787 | | Etotal =-10051.141 grad(E)=34.585 E(BOND)=2592.574 E(ANGL)=2308.084 | | E(DIHE)=2899.206 E(IMPR)=265.020 E(VDW )=236.680 E(ELEC)=-18482.538 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=114.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.473 E(kin)=8157.280 temperature=479.016 | | Etotal =-9828.753 grad(E)=35.091 E(BOND)=2660.346 E(ANGL)=2375.362 | | E(DIHE)=2900.384 E(IMPR)=283.665 E(VDW )=299.700 E(ELEC)=-18470.903 | | E(HARM)=0.000 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=104.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.636 E(kin)=47.207 temperature=2.772 | | Etotal =142.269 grad(E)=0.346 E(BOND)=56.454 E(ANGL)=63.802 | | E(DIHE)=15.310 E(IMPR)=18.737 E(VDW )=46.180 E(ELEC)=47.249 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2037.133 E(kin)=8096.298 temperature=475.435 | | Etotal =-10133.431 grad(E)=34.668 E(BOND)=2564.903 E(ANGL)=2249.488 | | E(DIHE)=2874.139 E(IMPR)=264.666 E(VDW )=360.317 E(ELEC)=-18568.741 | | E(HARM)=0.000 E(CDIH)=22.568 E(NCS )=0.000 E(NOE )=99.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2004.656 E(kin)=8105.055 temperature=475.950 | | Etotal =-10109.711 grad(E)=34.736 E(BOND)=2608.311 E(ANGL)=2271.129 | | E(DIHE)=2886.934 E(IMPR)=268.397 E(VDW )=322.910 E(ELEC)=-18588.388 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=101.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.919 E(kin)=43.311 temperature=2.543 | | Etotal =53.066 grad(E)=0.227 E(BOND)=39.739 E(ANGL)=38.585 | | E(DIHE)=12.831 E(IMPR)=9.278 E(VDW )=29.774 E(ELEC)=36.331 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=6.665 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1838.064 E(kin)=8131.168 temperature=477.483 | | Etotal =-9969.232 grad(E)=34.913 E(BOND)=2634.329 E(ANGL)=2323.245 | | E(DIHE)=2893.659 E(IMPR)=276.031 E(VDW )=311.305 E(ELEC)=-18529.645 | | E(HARM)=0.000 E(CDIH)=19.008 E(NCS )=0.000 E(NOE )=102.836 | | 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)=204.969 E(kin)=52.288 temperature=3.070 | | Etotal =176.812 grad(E)=0.342 E(BOND)=55.317 E(ANGL)=74.134 | | E(DIHE)=15.644 E(IMPR)=16.639 E(VDW )=40.549 E(ELEC)=72.297 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2098.957 E(kin)=8088.066 temperature=474.952 | | Etotal =-10187.023 grad(E)=34.527 E(BOND)=2574.957 E(ANGL)=2278.387 | | E(DIHE)=2913.113 E(IMPR)=276.051 E(VDW )=336.872 E(ELEC)=-18679.573 | | E(HARM)=0.000 E(CDIH)=19.577 E(NCS )=0.000 E(NOE )=93.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.608 E(kin)=8096.608 temperature=475.453 | | Etotal =-10129.217 grad(E)=34.749 E(BOND)=2613.349 E(ANGL)=2270.536 | | E(DIHE)=2909.595 E(IMPR)=259.331 E(VDW )=339.392 E(ELEC)=-18636.526 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=96.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.779 E(kin)=42.659 temperature=2.505 | | Etotal =52.798 grad(E)=0.204 E(BOND)=43.852 E(ANGL)=35.181 | | E(DIHE)=10.332 E(IMPR)=11.786 E(VDW )=27.264 E(ELEC)=31.500 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=4.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1902.912 E(kin)=8119.648 temperature=476.806 | | Etotal =-10022.560 grad(E)=34.859 E(BOND)=2627.335 E(ANGL)=2305.676 | | E(DIHE)=2898.971 E(IMPR)=270.464 E(VDW )=320.667 E(ELEC)=-18565.272 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=100.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.510 E(kin)=51.911 temperature=3.048 | | Etotal =165.707 grad(E)=0.313 E(BOND)=52.714 E(ANGL)=68.512 | | E(DIHE)=15.974 E(IMPR)=17.113 E(VDW )=38.977 E(ELEC)=79.711 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2105.180 E(kin)=8127.349 temperature=477.259 | | Etotal =-10232.529 grad(E)=34.230 E(BOND)=2579.960 E(ANGL)=2220.239 | | E(DIHE)=2909.313 E(IMPR)=266.501 E(VDW )=357.215 E(ELEC)=-18677.996 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=98.342 | | 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)=-2095.285 E(kin)=8089.993 temperature=475.065 | | Etotal =-10185.278 grad(E)=34.594 E(BOND)=2594.814 E(ANGL)=2280.712 | | E(DIHE)=2906.066 E(IMPR)=274.080 E(VDW )=344.527 E(ELEC)=-18696.166 | | E(HARM)=0.000 E(CDIH)=18.737 E(NCS )=0.000 E(NOE )=91.953 | | 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)=17.334 E(kin)=29.016 temperature=1.704 | | Etotal =33.534 grad(E)=0.183 E(BOND)=36.492 E(ANGL)=36.271 | | E(DIHE)=8.513 E(IMPR)=7.864 E(VDW )=26.720 E(ELEC)=40.748 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1951.005 E(kin)=8112.234 temperature=476.371 | | Etotal =-10063.240 grad(E)=34.793 E(BOND)=2619.205 E(ANGL)=2299.435 | | E(DIHE)=2900.745 E(IMPR)=271.368 E(VDW )=326.632 E(ELEC)=-18597.996 | | E(HARM)=0.000 E(CDIH)=18.837 E(NCS )=0.000 E(NOE )=98.534 | | 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)=185.798 E(kin)=48.953 temperature=2.875 | | Etotal =160.747 grad(E)=0.308 E(BOND)=51.140 E(ANGL)=62.977 | | E(DIHE)=14.797 E(IMPR)=15.413 E(VDW )=37.744 E(ELEC)=91.613 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=8.194 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.01640 -0.05513 0.01449 ang. mom. [amu A/ps] : 31777.53646 174742.97480 28103.18512 kin. ener. [Kcal/mol] : 1.20101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2398.771 E(kin)=7713.369 temperature=452.949 | | Etotal =-10112.140 grad(E)=33.816 E(BOND)=2532.142 E(ANGL)=2281.845 | | E(DIHE)=2909.313 E(IMPR)=373.101 E(VDW )=357.215 E(ELEC)=-18677.996 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=98.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2733.117 E(kin)=7673.708 temperature=450.620 | | Etotal =-10406.826 grad(E)=33.736 E(BOND)=2504.247 E(ANGL)=2275.608 | | E(DIHE)=2889.241 E(IMPR)=286.705 E(VDW )=421.855 E(ELEC)=-18887.057 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=92.445 | | 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)=-2637.859 E(kin)=7704.406 temperature=452.422 | | Etotal =-10342.265 grad(E)=33.736 E(BOND)=2530.579 E(ANGL)=2212.841 | | E(DIHE)=2908.262 E(IMPR)=313.170 E(VDW )=386.873 E(ELEC)=-18808.283 | | E(HARM)=0.000 E(CDIH)=16.748 E(NCS )=0.000 E(NOE )=97.545 | | 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)=117.466 E(kin)=61.361 temperature=3.603 | | Etotal =104.129 grad(E)=0.276 E(BOND)=44.549 E(ANGL)=34.089 | | E(DIHE)=7.507 E(IMPR)=22.601 E(VDW )=44.349 E(ELEC)=69.053 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2848.329 E(kin)=7654.462 temperature=449.490 | | Etotal =-10502.792 grad(E)=33.638 E(BOND)=2553.656 E(ANGL)=2128.143 | | E(DIHE)=2875.628 E(IMPR)=265.461 E(VDW )=457.282 E(ELEC)=-18889.919 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=91.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.582 E(kin)=7677.403 temperature=450.837 | | Etotal =-10492.985 grad(E)=33.596 E(BOND)=2519.744 E(ANGL)=2153.323 | | E(DIHE)=2893.195 E(IMPR)=283.918 E(VDW )=398.901 E(ELEC)=-18858.485 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=100.117 | | 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)=27.816 E(kin)=39.749 temperature=2.334 | | Etotal =40.301 grad(E)=0.241 E(BOND)=31.397 E(ANGL)=35.828 | | E(DIHE)=8.814 E(IMPR)=13.423 E(VDW )=27.346 E(ELEC)=42.077 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2726.720 E(kin)=7690.904 temperature=451.630 | | Etotal =-10417.625 grad(E)=33.666 E(BOND)=2525.162 E(ANGL)=2183.082 | | E(DIHE)=2900.728 E(IMPR)=298.544 E(VDW )=392.887 E(ELEC)=-18833.384 | | E(HARM)=0.000 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=98.831 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.216 E(kin)=53.431 temperature=3.138 | | Etotal =109.145 grad(E)=0.268 E(BOND)=38.917 E(ANGL)=45.918 | | E(DIHE)=11.125 E(IMPR)=23.652 E(VDW )=37.330 E(ELEC)=62.445 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2885.289 E(kin)=7770.951 temperature=456.330 | | Etotal =-10656.239 grad(E)=33.152 E(BOND)=2513.465 E(ANGL)=2083.487 | | E(DIHE)=2872.744 E(IMPR)=276.452 E(VDW )=331.381 E(ELEC)=-18848.633 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=99.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2888.549 E(kin)=7669.260 temperature=450.358 | | Etotal =-10557.808 grad(E)=33.508 E(BOND)=2509.781 E(ANGL)=2132.270 | | E(DIHE)=2880.677 E(IMPR)=288.845 E(VDW )=381.626 E(ELEC)=-18870.696 | | E(HARM)=0.000 E(CDIH)=16.541 E(NCS )=0.000 E(NOE )=103.148 | | 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)=29.096 E(kin)=52.261 temperature=3.069 | | Etotal =57.830 grad(E)=0.356 E(BOND)=35.609 E(ANGL)=35.764 | | E(DIHE)=5.383 E(IMPR)=10.159 E(VDW )=33.419 E(ELEC)=38.266 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=7.295 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2780.663 E(kin)=7683.690 temperature=451.206 | | Etotal =-10464.353 grad(E)=33.613 E(BOND)=2520.035 E(ANGL)=2166.145 | | E(DIHE)=2894.044 E(IMPR)=295.311 E(VDW )=389.133 E(ELEC)=-18845.821 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=100.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.371 E(kin)=54.017 temperature=3.172 | | Etotal =115.860 grad(E)=0.310 E(BOND)=38.535 E(ANGL)=49.048 | | E(DIHE)=13.473 E(IMPR)=20.694 E(VDW )=36.462 E(ELEC)=58.284 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=7.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2877.457 E(kin)=7663.637 temperature=450.028 | | Etotal =-10541.094 grad(E)=33.231 E(BOND)=2508.169 E(ANGL)=2175.206 | | E(DIHE)=2881.927 E(IMPR)=287.832 E(VDW )=407.816 E(ELEC)=-18905.923 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=89.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.272 E(kin)=7658.723 temperature=449.740 | | Etotal =-10611.995 grad(E)=33.433 E(BOND)=2495.108 E(ANGL)=2144.809 | | E(DIHE)=2910.459 E(IMPR)=282.077 E(VDW )=337.714 E(ELEC)=-18897.274 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=98.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.817 E(kin)=60.960 temperature=3.580 | | Etotal =68.825 grad(E)=0.373 E(BOND)=35.054 E(ANGL)=54.230 | | E(DIHE)=19.347 E(IMPR)=10.924 E(VDW )=34.068 E(ELEC)=43.673 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=6.812 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2823.815 E(kin)=7677.448 temperature=450.839 | | Etotal =-10501.263 grad(E)=33.568 E(BOND)=2513.803 E(ANGL)=2160.811 | | E(DIHE)=2898.148 E(IMPR)=292.003 E(VDW )=376.278 E(ELEC)=-18858.684 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=99.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.968 E(kin)=56.870 temperature=3.340 | | Etotal =123.851 grad(E)=0.336 E(BOND)=39.209 E(ANGL)=51.234 | | E(DIHE)=16.740 E(IMPR)=19.592 E(VDW )=42.226 E(ELEC)=59.338 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=7.547 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.01350 -0.01114 0.06272 ang. mom. [amu A/ps] : 375743.57104 -22838.69982 -39585.12082 kin. ener. [Kcal/mol] : 1.44738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3117.612 E(kin)=7288.715 temperature=428.012 | | Etotal =-10406.327 grad(E)=32.902 E(BOND)=2463.098 E(ANGL)=2239.912 | | E(DIHE)=2881.927 E(IMPR)=402.965 E(VDW )=407.816 E(ELEC)=-18905.923 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=89.345 | | 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 675182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3637.624 E(kin)=7247.055 temperature=425.566 | | Etotal =-10884.679 grad(E)=32.351 E(BOND)=2427.884 E(ANGL)=1968.483 | | E(DIHE)=2882.781 E(IMPR)=310.854 E(VDW )=339.738 E(ELEC)=-18935.772 | | E(HARM)=0.000 E(CDIH)=26.086 E(NCS )=0.000 E(NOE )=95.267 | | 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)=-3415.362 E(kin)=7300.353 temperature=428.695 | | Etotal =-10715.715 grad(E)=32.528 E(BOND)=2419.797 E(ANGL)=2055.178 | | E(DIHE)=2907.566 E(IMPR)=333.892 E(VDW )=368.754 E(ELEC)=-18914.939 | | E(HARM)=0.000 E(CDIH)=17.577 E(NCS )=0.000 E(NOE )=96.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.889 E(kin)=48.721 temperature=2.861 | | Etotal =132.313 grad(E)=0.296 E(BOND)=34.782 E(ANGL)=64.198 | | E(DIHE)=18.128 E(IMPR)=30.491 E(VDW )=23.058 E(ELEC)=26.922 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=8.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3829.569 E(kin)=7218.262 temperature=423.875 | | Etotal =-11047.831 grad(E)=32.129 E(BOND)=2409.023 E(ANGL)=2016.268 | | E(DIHE)=2895.929 E(IMPR)=320.183 E(VDW )=447.282 E(ELEC)=-19245.254 | | E(HARM)=0.000 E(CDIH)=22.775 E(NCS )=0.000 E(NOE )=85.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3744.561 E(kin)=7260.336 temperature=426.345 | | Etotal =-11004.897 grad(E)=32.166 E(BOND)=2382.374 E(ANGL)=2009.246 | | E(DIHE)=2897.053 E(IMPR)=313.030 E(VDW )=356.181 E(ELEC)=-19072.829 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=95.129 | | 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)=75.866 E(kin)=35.358 temperature=2.076 | | Etotal =77.830 grad(E)=0.213 E(BOND)=26.736 E(ANGL)=27.096 | | E(DIHE)=12.109 E(IMPR)=8.493 E(VDW )=58.236 E(ELEC)=118.671 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3579.962 E(kin)=7280.344 temperature=427.520 | | Etotal =-10860.306 grad(E)=32.347 E(BOND)=2401.086 E(ANGL)=2032.212 | | E(DIHE)=2902.309 E(IMPR)=323.461 E(VDW )=362.467 E(ELEC)=-18993.884 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=95.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.164 E(kin)=47.035 temperature=2.762 | | Etotal =180.800 grad(E)=0.315 E(BOND)=36.227 E(ANGL)=54.362 | | E(DIHE)=16.287 E(IMPR)=24.692 E(VDW )=44.733 E(ELEC)=116.774 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3861.411 E(kin)=7237.422 temperature=425.000 | | Etotal =-11098.833 grad(E)=31.893 E(BOND)=2351.493 E(ANGL)=1999.254 | | E(DIHE)=2894.075 E(IMPR)=325.298 E(VDW )=505.375 E(ELEC)=-19297.163 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=104.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3819.744 E(kin)=7240.996 temperature=425.210 | | Etotal =-11060.741 grad(E)=32.094 E(BOND)=2381.400 E(ANGL)=2021.601 | | E(DIHE)=2901.005 E(IMPR)=309.984 E(VDW )=486.544 E(ELEC)=-19274.697 | | E(HARM)=0.000 E(CDIH)=16.266 E(NCS )=0.000 E(NOE )=97.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.522 E(kin)=36.384 temperature=2.137 | | Etotal =43.430 grad(E)=0.119 E(BOND)=27.075 E(ANGL)=33.633 | | E(DIHE)=5.599 E(IMPR)=8.369 E(VDW )=49.546 E(ELEC)=68.982 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3659.889 E(kin)=7267.228 temperature=426.750 | | Etotal =-10927.118 grad(E)=32.263 E(BOND)=2394.524 E(ANGL)=2028.675 | | E(DIHE)=2901.874 E(IMPR)=318.969 E(VDW )=403.826 E(ELEC)=-19087.488 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=96.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.973 E(kin)=47.541 temperature=2.792 | | Etotal =177.056 grad(E)=0.292 E(BOND)=34.719 E(ANGL)=48.705 | | E(DIHE)=13.699 E(IMPR)=21.684 E(VDW )=74.656 E(ELEC)=167.930 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3928.744 E(kin)=7212.567 temperature=423.540 | | Etotal =-11141.311 grad(E)=32.239 E(BOND)=2413.783 E(ANGL)=1971.819 | | E(DIHE)=2885.989 E(IMPR)=299.382 E(VDW )=480.449 E(ELEC)=-19310.934 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=101.643 | | 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)=-3873.073 E(kin)=7246.829 temperature=425.552 | | Etotal =-11119.902 grad(E)=31.980 E(BOND)=2374.111 E(ANGL)=1984.180 | | E(DIHE)=2901.603 E(IMPR)=308.197 E(VDW )=449.985 E(ELEC)=-19254.068 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=100.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.228 E(kin)=30.869 temperature=1.813 | | Etotal =38.374 grad(E)=0.133 E(BOND)=28.534 E(ANGL)=17.164 | | E(DIHE)=8.987 E(IMPR)=14.182 E(VDW )=20.475 E(ELEC)=44.319 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3713.185 E(kin)=7262.129 temperature=426.451 | | Etotal =-10975.314 grad(E)=32.192 E(BOND)=2389.421 E(ANGL)=2017.551 | | E(DIHE)=2901.807 E(IMPR)=316.276 E(VDW )=415.366 E(ELEC)=-19129.133 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=97.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.460 E(kin)=44.849 temperature=2.634 | | Etotal =175.637 grad(E)=0.289 E(BOND)=34.435 E(ANGL)=47.160 | | E(DIHE)=12.687 E(IMPR)=20.608 E(VDW )=68.443 E(ELEC)=163.843 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.01408 0.05045 -0.07153 ang. mom. [amu A/ps] : -12679.59181-275088.79544 179007.57200 kin. ener. [Kcal/mol] : 2.68324 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4252.229 E(kin)=6757.416 temperature=396.813 | | Etotal =-11009.645 grad(E)=31.983 E(BOND)=2371.665 E(ANGL)=2025.851 | | E(DIHE)=2885.989 E(IMPR)=419.135 E(VDW )=480.449 E(ELEC)=-19310.934 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=101.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4808.759 E(kin)=6916.023 temperature=406.127 | | Etotal =-11724.782 grad(E)=30.734 E(BOND)=2240.924 E(ANGL)=1783.934 | | E(DIHE)=2903.671 E(IMPR)=333.303 E(VDW )=476.157 E(ELEC)=-19571.535 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=98.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4560.513 E(kin)=6882.438 temperature=404.154 | | Etotal =-11442.951 grad(E)=31.350 E(BOND)=2295.428 E(ANGL)=1901.723 | | E(DIHE)=2899.369 E(IMPR)=353.246 E(VDW )=435.237 E(ELEC)=-19439.110 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=96.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.407 E(kin)=57.011 temperature=3.348 | | Etotal =167.302 grad(E)=0.387 E(BOND)=49.059 E(ANGL)=53.856 | | E(DIHE)=6.956 E(IMPR)=15.836 E(VDW )=27.419 E(ELEC)=101.406 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=10.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4908.829 E(kin)=6737.326 temperature=395.633 | | Etotal =-11646.155 grad(E)=30.864 E(BOND)=2291.697 E(ANGL)=1884.175 | | E(DIHE)=2884.531 E(IMPR)=311.349 E(VDW )=506.135 E(ELEC)=-19633.954 | | E(HARM)=0.000 E(CDIH)=24.357 E(NCS )=0.000 E(NOE )=85.555 | | 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)=-4838.732 E(kin)=6819.481 temperature=400.457 | | Etotal =-11658.213 grad(E)=31.036 E(BOND)=2249.524 E(ANGL)=1871.551 | | E(DIHE)=2890.117 E(IMPR)=323.087 E(VDW )=486.401 E(ELEC)=-19583.846 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=91.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.784 E(kin)=47.150 temperature=2.769 | | Etotal =63.762 grad(E)=0.194 E(BOND)=36.096 E(ANGL)=31.164 | | E(DIHE)=12.688 E(IMPR)=10.177 E(VDW )=19.456 E(ELEC)=31.887 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4699.623 E(kin)=6850.960 temperature=402.306 | | Etotal =-11550.582 grad(E)=31.193 E(BOND)=2272.476 E(ANGL)=1886.637 | | E(DIHE)=2894.743 E(IMPR)=338.167 E(VDW )=460.819 E(ELEC)=-19511.478 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=93.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.120 E(kin)=61.054 temperature=3.585 | | Etotal =166.169 grad(E)=0.344 E(BOND)=48.802 E(ANGL)=46.513 | | E(DIHE)=11.229 E(IMPR)=20.114 E(VDW )=34.923 E(ELEC)=104.341 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=8.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4965.423 E(kin)=6840.655 temperature=401.701 | | Etotal =-11806.078 grad(E)=30.773 E(BOND)=2225.071 E(ANGL)=1846.670 | | E(DIHE)=2886.691 E(IMPR)=308.183 E(VDW )=467.809 E(ELEC)=-19660.728 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=104.919 | | 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)=-4961.076 E(kin)=6821.821 temperature=400.595 | | Etotal =-11782.897 grad(E)=30.920 E(BOND)=2253.909 E(ANGL)=1838.956 | | E(DIHE)=2883.989 E(IMPR)=296.304 E(VDW )=519.296 E(ELEC)=-19685.046 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=94.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.430 E(kin)=52.774 temperature=3.099 | | Etotal =58.136 grad(E)=0.220 E(BOND)=41.092 E(ANGL)=21.586 | | E(DIHE)=10.088 E(IMPR)=14.212 E(VDW )=23.151 E(ELEC)=30.831 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=9.551 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4786.774 E(kin)=6841.247 temperature=401.735 | | Etotal =-11628.020 grad(E)=31.102 E(BOND)=2266.287 E(ANGL)=1870.743 | | E(DIHE)=2891.158 E(IMPR)=324.212 E(VDW )=480.311 E(ELEC)=-19569.334 | | E(HARM)=0.000 E(CDIH)=14.462 E(NCS )=0.000 E(NOE )=94.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.453 E(kin)=60.018 temperature=3.524 | | Etotal =177.562 grad(E)=0.334 E(BOND)=47.193 E(ANGL)=45.856 | | E(DIHE)=11.987 E(IMPR)=26.954 E(VDW )=41.852 E(ELEC)=119.455 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=9.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5041.637 E(kin)=6782.173 temperature=398.266 | | Etotal =-11823.809 grad(E)=31.046 E(BOND)=2285.714 E(ANGL)=1801.612 | | E(DIHE)=2863.657 E(IMPR)=324.408 E(VDW )=553.987 E(ELEC)=-19765.340 | | E(HARM)=0.000 E(CDIH)=22.615 E(NCS )=0.000 E(NOE )=89.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4988.803 E(kin)=6820.863 temperature=400.538 | | Etotal =-11809.666 grad(E)=30.880 E(BOND)=2246.848 E(ANGL)=1830.042 | | E(DIHE)=2878.592 E(IMPR)=316.477 E(VDW )=494.373 E(ELEC)=-19689.711 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=95.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.071 E(kin)=39.672 temperature=2.330 | | Etotal =46.600 grad(E)=0.159 E(BOND)=39.545 E(ANGL)=28.384 | | E(DIHE)=7.310 E(IMPR)=11.087 E(VDW )=30.331 E(ELEC)=47.914 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=9.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4837.281 E(kin)=6836.151 temperature=401.436 | | Etotal =-11673.432 grad(E)=31.046 E(BOND)=2261.427 E(ANGL)=1860.568 | | E(DIHE)=2888.017 E(IMPR)=322.279 E(VDW )=483.827 E(ELEC)=-19599.428 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=94.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.224 E(kin)=56.329 temperature=3.308 | | Etotal =174.286 grad(E)=0.315 E(BOND)=46.176 E(ANGL)=45.707 | | E(DIHE)=12.277 E(IMPR)=24.224 E(VDW )=39.759 E(ELEC)=118.292 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=9.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.00086 -0.02178 -0.01176 ang. mom. [amu A/ps] :-370990.65071-353159.69862-144507.49951 kin. ener. [Kcal/mol] : 0.20932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5303.478 E(kin)=6380.874 temperature=374.701 | | Etotal =-11684.352 grad(E)=30.854 E(BOND)=2243.276 E(ANGL)=1853.743 | | E(DIHE)=2863.657 E(IMPR)=454.171 E(VDW )=553.987 E(ELEC)=-19765.340 | | E(HARM)=0.000 E(CDIH)=22.615 E(NCS )=0.000 E(NOE )=89.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5734.873 E(kin)=6428.635 temperature=377.506 | | Etotal =-12163.508 grad(E)=30.089 E(BOND)=2223.409 E(ANGL)=1731.793 | | E(DIHE)=2901.934 E(IMPR)=326.479 E(VDW )=531.211 E(ELEC)=-19981.927 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=94.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5547.051 E(kin)=6439.766 temperature=378.159 | | Etotal =-11986.817 grad(E)=30.479 E(BOND)=2213.288 E(ANGL)=1797.520 | | E(DIHE)=2880.901 E(IMPR)=345.431 E(VDW )=478.275 E(ELEC)=-19814.050 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=96.415 | | 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)=129.227 E(kin)=34.022 temperature=1.998 | | Etotal =119.049 grad(E)=0.205 E(BOND)=39.779 E(ANGL)=27.776 | | E(DIHE)=8.920 E(IMPR)=30.420 E(VDW )=26.810 E(ELEC)=90.718 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=10.217 | | 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 689277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5902.275 E(kin)=6425.352 temperature=377.313 | | Etotal =-12327.627 grad(E)=30.054 E(BOND)=2180.475 E(ANGL)=1753.041 | | E(DIHE)=2892.972 E(IMPR)=306.591 E(VDW )=652.761 E(ELEC)=-20208.517 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=84.397 | | 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)=-5830.184 E(kin)=6406.554 temperature=376.209 | | Etotal =-12236.738 grad(E)=30.104 E(BOND)=2179.410 E(ANGL)=1757.458 | | E(DIHE)=2884.771 E(IMPR)=314.419 E(VDW )=565.797 E(ELEC)=-20041.511 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=88.360 | | 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)=45.881 E(kin)=23.015 temperature=1.351 | | Etotal =48.033 grad(E)=0.133 E(BOND)=45.210 E(ANGL)=17.388 | | E(DIHE)=7.391 E(IMPR)=10.414 E(VDW )=37.267 E(ELEC)=83.401 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=10.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5688.617 E(kin)=6423.160 temperature=377.184 | | Etotal =-12111.777 grad(E)=30.292 E(BOND)=2196.349 E(ANGL)=1777.489 | | E(DIHE)=2882.836 E(IMPR)=329.925 E(VDW )=522.036 E(ELEC)=-19927.781 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=92.388 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.591 E(kin)=33.457 temperature=1.965 | | Etotal =154.451 grad(E)=0.255 E(BOND)=45.827 E(ANGL)=30.630 | | E(DIHE)=8.417 E(IMPR)=27.520 E(VDW )=54.487 E(ELEC)=143.274 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=11.052 | | 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 690446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6031.724 E(kin)=6363.355 temperature=373.672 | | Etotal =-12395.079 grad(E)=30.032 E(BOND)=2142.408 E(ANGL)=1754.728 | | E(DIHE)=2898.279 E(IMPR)=318.568 E(VDW )=623.967 E(ELEC)=-20247.517 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=100.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5959.002 E(kin)=6400.662 temperature=375.863 | | Etotal =-12359.664 grad(E)=29.936 E(BOND)=2169.603 E(ANGL)=1769.245 | | E(DIHE)=2892.379 E(IMPR)=321.387 E(VDW )=664.716 E(ELEC)=-20282.050 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=92.473 | | 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)=51.448 E(kin)=33.440 temperature=1.964 | | Etotal =61.622 grad(E)=0.136 E(BOND)=39.260 E(ANGL)=26.626 | | E(DIHE)=5.428 E(IMPR)=9.975 E(VDW )=19.862 E(ELEC)=48.038 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5778.746 E(kin)=6415.661 temperature=376.744 | | Etotal =-12194.406 grad(E)=30.173 E(BOND)=2187.434 E(ANGL)=1774.741 | | E(DIHE)=2886.017 E(IMPR)=327.079 E(VDW )=569.596 E(ELEC)=-20045.871 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=92.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.722 E(kin)=35.092 temperature=2.061 | | Etotal =175.568 grad(E)=0.279 E(BOND)=45.528 E(ANGL)=29.612 | | E(DIHE)=8.791 E(IMPR)=23.543 E(VDW )=81.453 E(ELEC)=205.778 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=9.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6065.896 E(kin)=6326.608 temperature=371.515 | | Etotal =-12392.503 grad(E)=29.990 E(BOND)=2111.054 E(ANGL)=1800.985 | | E(DIHE)=2889.402 E(IMPR)=332.700 E(VDW )=555.815 E(ELEC)=-20196.287 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=96.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6019.823 E(kin)=6388.879 temperature=375.171 | | Etotal =-12408.702 grad(E)=29.869 E(BOND)=2153.124 E(ANGL)=1766.746 | | E(DIHE)=2896.503 E(IMPR)=317.662 E(VDW )=524.909 E(ELEC)=-20173.302 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=89.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.890 E(kin)=41.061 temperature=2.411 | | Etotal =56.896 grad(E)=0.137 E(BOND)=37.328 E(ANGL)=28.349 | | E(DIHE)=8.763 E(IMPR)=9.685 E(VDW )=49.881 E(ELEC)=36.891 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5839.015 E(kin)=6408.965 temperature=376.351 | | Etotal =-12247.980 grad(E)=30.097 E(BOND)=2178.856 E(ANGL)=1772.743 | | E(DIHE)=2888.638 E(IMPR)=324.725 E(VDW )=558.425 E(ELEC)=-20077.728 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=91.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.295 E(kin)=38.465 temperature=2.259 | | Etotal =180.383 grad(E)=0.284 E(BOND)=46.083 E(ANGL)=29.505 | | E(DIHE)=9.888 E(IMPR)=21.349 E(VDW )=77.281 E(ELEC)=187.466 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.01745 -0.03655 0.02237 ang. mom. [amu A/ps] :-187369.52253 159516.69918 232229.45711 kin. ener. [Kcal/mol] : 0.73089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6339.738 E(kin)=5900.453 temperature=346.490 | | Etotal =-12240.191 grad(E)=29.931 E(BOND)=2075.501 E(ANGL)=1855.769 | | E(DIHE)=2889.402 E(IMPR)=465.781 E(VDW )=555.815 E(ELEC)=-20196.287 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=96.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6810.355 E(kin)=6041.881 temperature=354.795 | | Etotal =-12852.236 grad(E)=28.944 E(BOND)=1994.316 E(ANGL)=1691.233 | | E(DIHE)=2910.040 E(IMPR)=314.505 E(VDW )=541.138 E(ELEC)=-20420.927 | | E(HARM)=0.000 E(CDIH)=23.047 E(NCS )=0.000 E(NOE )=94.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6615.845 E(kin)=6020.485 temperature=353.538 | | Etotal =-12636.329 grad(E)=29.254 E(BOND)=2091.328 E(ANGL)=1715.802 | | E(DIHE)=2912.403 E(IMPR)=337.604 E(VDW )=530.327 E(ELEC)=-20326.884 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=86.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.198 E(kin)=41.061 temperature=2.411 | | Etotal =136.515 grad(E)=0.252 E(BOND)=45.944 E(ANGL)=38.390 | | E(DIHE)=10.165 E(IMPR)=30.331 E(VDW )=17.811 E(ELEC)=67.612 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=7.409 | | 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 693294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6901.008 E(kin)=5936.525 temperature=348.608 | | Etotal =-12837.533 grad(E)=29.003 E(BOND)=2057.214 E(ANGL)=1663.028 | | E(DIHE)=2918.989 E(IMPR)=295.086 E(VDW )=619.108 E(ELEC)=-20497.661 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=93.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6893.125 E(kin)=5968.922 temperature=350.510 | | Etotal =-12862.047 grad(E)=28.955 E(BOND)=2067.088 E(ANGL)=1670.084 | | E(DIHE)=2907.479 E(IMPR)=305.032 E(VDW )=667.885 E(ELEC)=-20586.783 | | E(HARM)=0.000 E(CDIH)=14.183 E(NCS )=0.000 E(NOE )=92.984 | | 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)=31.244 E(kin)=37.497 temperature=2.202 | | Etotal =38.047 grad(E)=0.111 E(BOND)=32.981 E(ANGL)=23.837 | | E(DIHE)=8.328 E(IMPR)=8.780 E(VDW )=51.128 E(ELEC)=57.275 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=5.758 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6754.485 E(kin)=5994.703 temperature=352.024 | | Etotal =-12749.188 grad(E)=29.104 E(BOND)=2079.208 E(ANGL)=1692.943 | | E(DIHE)=2909.941 E(IMPR)=321.318 E(VDW )=599.106 E(ELEC)=-20456.833 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=89.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.037 E(kin)=47.018 temperature=2.761 | | Etotal =150.927 grad(E)=0.245 E(BOND)=41.787 E(ANGL)=39.288 | | E(DIHE)=9.613 E(IMPR)=27.636 E(VDW )=78.716 E(ELEC)=144.267 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7001.097 E(kin)=5982.052 temperature=351.281 | | Etotal =-12983.150 grad(E)=28.909 E(BOND)=2091.756 E(ANGL)=1690.914 | | E(DIHE)=2888.520 E(IMPR)=327.086 E(VDW )=660.344 E(ELEC)=-20741.689 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=88.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6958.364 E(kin)=5973.831 temperature=350.799 | | Etotal =-12932.195 grad(E)=28.886 E(BOND)=2056.358 E(ANGL)=1656.411 | | E(DIHE)=2899.981 E(IMPR)=304.807 E(VDW )=625.331 E(ELEC)=-20579.852 | | E(HARM)=0.000 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=91.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.329 E(kin)=28.279 temperature=1.661 | | Etotal =41.902 grad(E)=0.120 E(BOND)=36.195 E(ANGL)=28.283 | | E(DIHE)=6.504 E(IMPR)=11.387 E(VDW )=19.883 E(ELEC)=64.274 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6822.445 E(kin)=5987.746 temperature=351.616 | | Etotal =-12810.190 grad(E)=29.031 E(BOND)=2071.592 E(ANGL)=1680.766 | | E(DIHE)=2906.621 E(IMPR)=315.814 E(VDW )=607.848 E(ELEC)=-20497.840 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=90.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.173 E(kin)=42.862 temperature=2.517 | | Etotal =152.361 grad(E)=0.236 E(BOND)=41.435 E(ANGL)=39.903 | | E(DIHE)=9.887 E(IMPR)=24.758 E(VDW )=66.449 E(ELEC)=136.438 | | E(HARM)=0.000 E(CDIH)=3.986 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 695579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7113.932 E(kin)=5988.638 temperature=351.668 | | Etotal =-13102.570 grad(E)=28.729 E(BOND)=2083.899 E(ANGL)=1620.789 | | E(DIHE)=2859.815 E(IMPR)=309.147 E(VDW )=724.531 E(ELEC)=-20821.036 | | E(HARM)=0.000 E(CDIH)=18.843 E(NCS )=0.000 E(NOE )=101.444 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7097.067 E(kin)=5974.094 temperature=350.814 | | Etotal =-13071.162 grad(E)=28.768 E(BOND)=2052.929 E(ANGL)=1654.482 | | E(DIHE)=2883.198 E(IMPR)=313.719 E(VDW )=690.552 E(ELEC)=-20772.972 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=94.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.342 E(kin)=38.711 temperature=2.273 | | Etotal =36.359 grad(E)=0.204 E(BOND)=30.408 E(ANGL)=29.769 | | E(DIHE)=16.813 E(IMPR)=10.431 E(VDW )=13.007 E(ELEC)=23.311 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=9.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6891.100 E(kin)=5984.333 temperature=351.415 | | Etotal =-12875.433 grad(E)=28.965 E(BOND)=2066.926 E(ANGL)=1674.195 | | E(DIHE)=2900.765 E(IMPR)=315.290 E(VDW )=628.524 E(ELEC)=-20566.623 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=91.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.755 E(kin)=42.278 temperature=2.483 | | Etotal =174.673 grad(E)=0.255 E(BOND)=39.801 E(ANGL)=39.310 | | E(DIHE)=15.711 E(IMPR)=22.085 E(VDW )=68.091 E(ELEC)=168.198 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=8.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.05229 0.04009 -0.01264 ang. mom. [amu A/ps] :-363763.82170 -67046.50213 43134.33802 kin. ener. [Kcal/mol] : 1.53663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7380.015 E(kin)=5585.947 temperature=328.021 | | Etotal =-12965.962 grad(E)=28.753 E(BOND)=2048.155 E(ANGL)=1669.482 | | E(DIHE)=2859.815 E(IMPR)=432.806 E(VDW )=724.531 E(ELEC)=-20821.036 | | E(HARM)=0.000 E(CDIH)=18.843 E(NCS )=0.000 E(NOE )=101.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7868.830 E(kin)=5599.567 temperature=328.821 | | Etotal =-13468.397 grad(E)=27.933 E(BOND)=1985.876 E(ANGL)=1551.455 | | E(DIHE)=2896.727 E(IMPR)=278.363 E(VDW )=756.921 E(ELEC)=-21037.209 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=90.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7701.933 E(kin)=5594.543 temperature=328.526 | | Etotal =-13296.475 grad(E)=28.453 E(BOND)=2004.951 E(ANGL)=1579.024 | | E(DIHE)=2881.586 E(IMPR)=321.986 E(VDW )=701.566 E(ELEC)=-20891.309 | | E(HARM)=0.000 E(CDIH)=11.372 E(NCS )=0.000 E(NOE )=94.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.079 E(kin)=59.426 temperature=3.490 | | Etotal =145.917 grad(E)=0.357 E(BOND)=37.970 E(ANGL)=40.035 | | E(DIHE)=14.565 E(IMPR)=26.890 E(VDW )=34.829 E(ELEC)=76.084 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=7.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7937.379 E(kin)=5549.577 temperature=325.885 | | Etotal =-13486.956 grad(E)=28.087 E(BOND)=2053.749 E(ANGL)=1490.794 | | E(DIHE)=2912.669 E(IMPR)=303.057 E(VDW )=818.560 E(ELEC)=-21173.857 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=93.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7902.752 E(kin)=5542.404 temperature=325.464 | | Etotal =-13445.156 grad(E)=28.224 E(BOND)=1979.464 E(ANGL)=1538.401 | | E(DIHE)=2909.076 E(IMPR)=303.041 E(VDW )=789.988 E(ELEC)=-21067.319 | | E(HARM)=0.000 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=88.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.101 E(kin)=28.484 temperature=1.673 | | Etotal =35.151 grad(E)=0.202 E(BOND)=34.612 E(ANGL)=26.182 | | E(DIHE)=6.618 E(IMPR)=15.828 E(VDW )=47.216 E(ELEC)=69.239 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7802.342 E(kin)=5568.473 temperature=326.995 | | Etotal =-13370.816 grad(E)=28.338 E(BOND)=1992.207 E(ANGL)=1558.712 | | E(DIHE)=2895.331 E(IMPR)=312.514 E(VDW )=745.777 E(ELEC)=-20979.314 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=91.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.301 E(kin)=53.395 temperature=3.135 | | Etotal =129.577 grad(E)=0.312 E(BOND)=38.500 E(ANGL)=39.456 | | E(DIHE)=17.801 E(IMPR)=24.011 E(VDW )=60.628 E(ELEC)=114.177 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=7.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8017.670 E(kin)=5577.395 temperature=327.519 | | Etotal =-13595.065 grad(E)=27.896 E(BOND)=1968.985 E(ANGL)=1536.293 | | E(DIHE)=2896.655 E(IMPR)=288.801 E(VDW )=774.436 E(ELEC)=-21159.468 | | E(HARM)=0.000 E(CDIH)=17.410 E(NCS )=0.000 E(NOE )=81.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7998.236 E(kin)=5544.916 temperature=325.612 | | Etotal =-13543.152 grad(E)=28.073 E(BOND)=1974.632 E(ANGL)=1532.107 | | E(DIHE)=2894.936 E(IMPR)=295.803 E(VDW )=804.278 E(ELEC)=-21156.189 | | E(HARM)=0.000 E(CDIH)=13.958 E(NCS )=0.000 E(NOE )=97.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.986 E(kin)=35.731 temperature=2.098 | | Etotal =40.054 grad(E)=0.187 E(BOND)=29.158 E(ANGL)=34.899 | | E(DIHE)=6.732 E(IMPR)=9.877 E(VDW )=20.561 E(ELEC)=26.710 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=9.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7867.640 E(kin)=5560.621 temperature=326.534 | | Etotal =-13428.261 grad(E)=28.250 E(BOND)=1986.349 E(ANGL)=1549.844 | | E(DIHE)=2895.200 E(IMPR)=306.943 E(VDW )=765.277 E(ELEC)=-21038.272 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=93.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.538 E(kin)=49.493 temperature=2.906 | | Etotal =135.381 grad(E)=0.304 E(BOND)=36.609 E(ANGL)=40.014 | | E(DIHE)=15.047 E(IMPR)=21.884 E(VDW )=57.896 E(ELEC)=126.019 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8035.718 E(kin)=5478.018 temperature=321.683 | | Etotal =-13513.735 grad(E)=28.188 E(BOND)=1967.340 E(ANGL)=1536.844 | | E(DIHE)=2909.597 E(IMPR)=318.664 E(VDW )=735.340 E(ELEC)=-21088.315 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=90.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8039.574 E(kin)=5535.036 temperature=325.031 | | Etotal =-13574.610 grad(E)=28.029 E(BOND)=1967.018 E(ANGL)=1533.078 | | E(DIHE)=2901.527 E(IMPR)=300.002 E(VDW )=740.658 E(ELEC)=-21120.324 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=88.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.970 E(kin)=31.530 temperature=1.852 | | Etotal =32.416 grad(E)=0.206 E(BOND)=31.976 E(ANGL)=18.339 | | E(DIHE)=6.300 E(IMPR)=15.423 E(VDW )=18.286 E(ELEC)=28.303 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7910.624 E(kin)=5554.225 temperature=326.158 | | Etotal =-13464.848 grad(E)=28.195 E(BOND)=1981.516 E(ANGL)=1545.652 | | E(DIHE)=2896.781 E(IMPR)=305.208 E(VDW )=759.123 E(ELEC)=-21058.785 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=92.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.319 E(kin)=46.994 temperature=2.760 | | Etotal =134.256 grad(E)=0.298 E(BOND)=36.481 E(ANGL)=36.573 | | E(DIHE)=13.683 E(IMPR)=20.681 E(VDW )=52.069 E(ELEC)=115.643 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=8.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.01180 0.01337 -0.01646 ang. mom. [amu A/ps] : -53919.41325-109664.15040-163443.47269 kin. ener. [Kcal/mol] : 0.20104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8257.364 E(kin)=5118.853 temperature=300.592 | | Etotal =-13376.217 grad(E)=28.340 E(BOND)=1933.785 E(ANGL)=1582.918 | | E(DIHE)=2909.597 E(IMPR)=443.663 E(VDW )=735.340 E(ELEC)=-21088.315 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=90.937 | | 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 699562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8836.005 E(kin)=5111.747 temperature=300.175 | | Etotal =-13947.752 grad(E)=27.484 E(BOND)=1888.415 E(ANGL)=1481.516 | | E(DIHE)=2887.730 E(IMPR)=293.918 E(VDW )=887.447 E(ELEC)=-21490.167 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=89.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8629.742 E(kin)=5179.585 temperature=304.158 | | Etotal =-13809.327 grad(E)=27.266 E(BOND)=1890.086 E(ANGL)=1477.732 | | E(DIHE)=2892.207 E(IMPR)=310.693 E(VDW )=725.875 E(ELEC)=-21209.518 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=89.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.792 E(kin)=53.995 temperature=3.171 | | Etotal =127.308 grad(E)=0.314 E(BOND)=26.841 E(ANGL)=39.511 | | E(DIHE)=7.694 E(IMPR)=28.140 E(VDW )=86.623 E(ELEC)=149.629 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8989.535 E(kin)=5135.344 temperature=301.561 | | Etotal =-14124.879 grad(E)=26.797 E(BOND)=1856.374 E(ANGL)=1446.559 | | E(DIHE)=2894.280 E(IMPR)=280.886 E(VDW )=840.096 E(ELEC)=-21533.721 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=78.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8918.391 E(kin)=5127.552 temperature=301.103 | | Etotal =-14045.943 grad(E)=26.906 E(BOND)=1855.316 E(ANGL)=1432.252 | | E(DIHE)=2899.362 E(IMPR)=292.010 E(VDW )=862.585 E(ELEC)=-21490.314 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=89.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.177 E(kin)=34.116 temperature=2.003 | | Etotal =50.772 grad(E)=0.308 E(BOND)=22.962 E(ANGL)=23.330 | | E(DIHE)=7.793 E(IMPR)=10.520 E(VDW )=24.031 E(ELEC)=20.115 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8774.067 E(kin)=5153.568 temperature=302.631 | | Etotal =-13927.635 grad(E)=27.086 E(BOND)=1872.701 E(ANGL)=1454.992 | | E(DIHE)=2895.784 E(IMPR)=301.352 E(VDW )=794.230 E(ELEC)=-21349.916 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=89.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.601 E(kin)=52.121 temperature=3.061 | | Etotal =152.936 grad(E)=0.359 E(BOND)=30.432 E(ANGL)=39.621 | | E(DIHE)=8.530 E(IMPR)=23.206 E(VDW )=93.343 E(ELEC)=176.376 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9037.744 E(kin)=5157.087 temperature=302.837 | | Etotal =-14194.831 grad(E)=26.577 E(BOND)=1801.703 E(ANGL)=1436.204 | | E(DIHE)=2870.103 E(IMPR)=313.239 E(VDW )=703.491 E(ELEC)=-21424.277 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=95.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9010.369 E(kin)=5114.462 temperature=300.334 | | Etotal =-14124.831 grad(E)=26.794 E(BOND)=1842.953 E(ANGL)=1417.196 | | E(DIHE)=2886.084 E(IMPR)=291.941 E(VDW )=806.008 E(ELEC)=-21468.987 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=87.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.715 E(kin)=20.000 temperature=1.174 | | Etotal =24.103 grad(E)=0.118 E(BOND)=18.461 E(ANGL)=29.413 | | E(DIHE)=9.547 E(IMPR)=14.180 E(VDW )=45.486 E(ELEC)=35.737 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8852.834 E(kin)=5140.533 temperature=301.865 | | Etotal =-13993.367 grad(E)=26.989 E(BOND)=1862.785 E(ANGL)=1442.393 | | E(DIHE)=2892.551 E(IMPR)=298.215 E(VDW )=798.156 E(ELEC)=-21389.606 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=88.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.181 E(kin)=47.793 temperature=2.807 | | Etotal =156.294 grad(E)=0.331 E(BOND)=30.457 E(ANGL)=40.649 | | E(DIHE)=9.990 E(IMPR)=21.112 E(VDW )=80.803 E(ELEC)=155.933 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9122.038 E(kin)=5096.932 temperature=299.305 | | Etotal =-14218.970 grad(E)=26.541 E(BOND)=1823.422 E(ANGL)=1407.325 | | E(DIHE)=2880.163 E(IMPR)=286.450 E(VDW )=799.095 E(ELEC)=-21525.537 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=98.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9095.278 E(kin)=5117.760 temperature=300.528 | | Etotal =-14213.038 grad(E)=26.714 E(BOND)=1839.970 E(ANGL)=1421.437 | | E(DIHE)=2876.425 E(IMPR)=280.367 E(VDW )=783.320 E(ELEC)=-21523.967 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=95.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.775 E(kin)=22.615 temperature=1.328 | | Etotal =26.344 grad(E)=0.104 E(BOND)=21.487 E(ANGL)=20.460 | | E(DIHE)=5.775 E(IMPR)=9.008 E(VDW )=40.483 E(ELEC)=51.953 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8913.445 E(kin)=5134.840 temperature=301.531 | | Etotal =-14048.285 grad(E)=26.920 E(BOND)=1857.081 E(ANGL)=1437.154 | | E(DIHE)=2888.519 E(IMPR)=293.753 E(VDW )=794.447 E(ELEC)=-21423.197 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=90.614 | | 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)=194.220 E(kin)=44.026 temperature=2.585 | | Etotal =165.959 grad(E)=0.315 E(BOND)=30.146 E(ANGL)=37.766 | | E(DIHE)=11.487 E(IMPR)=20.355 E(VDW )=73.129 E(ELEC)=149.319 | | E(HARM)=0.000 E(CDIH)=3.185 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.02455 0.01374 0.00913 ang. mom. [amu A/ps] : 62450.28197 -11680.94139 82292.21661 kin. ener. [Kcal/mol] : 0.29859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9452.546 E(kin)=4660.515 temperature=273.677 | | Etotal =-14113.061 grad(E)=26.786 E(BOND)=1793.593 E(ANGL)=1451.464 | | E(DIHE)=2880.163 E(IMPR)=378.049 E(VDW )=799.095 E(ELEC)=-21525.537 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=98.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9866.417 E(kin)=4739.110 temperature=278.293 | | Etotal =-14605.527 grad(E)=25.789 E(BOND)=1740.815 E(ANGL)=1339.410 | | E(DIHE)=2871.166 E(IMPR)=275.235 E(VDW )=753.864 E(ELEC)=-21684.753 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=85.466 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9702.551 E(kin)=4735.275 temperature=278.067 | | Etotal =-14437.826 grad(E)=26.036 E(BOND)=1756.720 E(ANGL)=1362.764 | | E(DIHE)=2885.028 E(IMPR)=282.021 E(VDW )=787.393 E(ELEC)=-21618.173 | | E(HARM)=0.000 E(CDIH)=11.741 E(NCS )=0.000 E(NOE )=94.682 | | 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)=122.974 E(kin)=31.463 temperature=1.848 | | Etotal =106.695 grad(E)=0.215 E(BOND)=21.789 E(ANGL)=21.926 | | E(DIHE)=8.994 E(IMPR)=14.238 E(VDW )=14.063 E(ELEC)=59.502 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=8.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10047.137 E(kin)=4750.070 temperature=278.936 | | Etotal =-14797.207 grad(E)=25.483 E(BOND)=1695.095 E(ANGL)=1292.054 | | E(DIHE)=2889.623 E(IMPR)=267.055 E(VDW )=935.656 E(ELEC)=-21979.036 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=92.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9971.694 E(kin)=4705.018 temperature=276.291 | | Etotal =-14676.712 grad(E)=25.685 E(BOND)=1724.904 E(ANGL)=1312.480 | | E(DIHE)=2881.411 E(IMPR)=270.123 E(VDW )=831.302 E(ELEC)=-21806.392 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=95.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.325 E(kin)=23.786 temperature=1.397 | | Etotal =42.262 grad(E)=0.144 E(BOND)=20.493 E(ANGL)=21.800 | | E(DIHE)=5.018 E(IMPR)=5.751 E(VDW )=68.271 E(ELEC)=93.381 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9837.122 E(kin)=4720.146 temperature=277.179 | | Etotal =-14557.269 grad(E)=25.860 E(BOND)=1740.812 E(ANGL)=1337.622 | | E(DIHE)=2883.220 E(IMPR)=276.072 E(VDW )=809.347 E(ELEC)=-21712.282 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=95.294 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.616 E(kin)=31.729 temperature=1.863 | | Etotal =144.401 grad(E)=0.254 E(BOND)=26.465 E(ANGL)=33.318 | | E(DIHE)=7.504 E(IMPR)=12.381 E(VDW )=53.957 E(ELEC)=122.421 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10089.207 E(kin)=4708.738 temperature=276.509 | | Etotal =-14797.945 grad(E)=25.586 E(BOND)=1705.786 E(ANGL)=1257.705 | | E(DIHE)=2900.168 E(IMPR)=265.993 E(VDW )=931.817 E(ELEC)=-21967.368 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=92.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10100.968 E(kin)=4687.566 temperature=275.266 | | Etotal =-14788.534 grad(E)=25.513 E(BOND)=1714.666 E(ANGL)=1296.246 | | E(DIHE)=2895.217 E(IMPR)=265.121 E(VDW )=954.916 E(ELEC)=-22018.390 | | E(HARM)=0.000 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=91.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.189 E(kin)=22.276 temperature=1.308 | | Etotal =20.835 grad(E)=0.108 E(BOND)=24.517 E(ANGL)=26.626 | | E(DIHE)=6.877 E(IMPR)=10.202 E(VDW )=19.655 E(ELEC)=36.025 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9925.071 E(kin)=4709.286 temperature=276.541 | | Etotal =-14634.357 grad(E)=25.745 E(BOND)=1732.097 E(ANGL)=1323.830 | | E(DIHE)=2887.219 E(IMPR)=272.422 E(VDW )=857.870 E(ELEC)=-21814.318 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=94.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.172 E(kin)=32.748 temperature=1.923 | | Etotal =161.031 grad(E)=0.271 E(BOND)=28.622 E(ANGL)=36.835 | | E(DIHE)=9.235 E(IMPR)=12.788 E(VDW )=82.333 E(ELEC)=176.767 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=6.403 | | 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 709468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10108.950 E(kin)=4682.331 temperature=274.958 | | Etotal =-14791.281 grad(E)=25.398 E(BOND)=1679.168 E(ANGL)=1318.074 | | E(DIHE)=2893.791 E(IMPR)=283.622 E(VDW )=889.385 E(ELEC)=-21951.416 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=81.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10106.065 E(kin)=4684.636 temperature=275.094 | | Etotal =-14790.701 grad(E)=25.533 E(BOND)=1715.602 E(ANGL)=1310.218 | | E(DIHE)=2899.224 E(IMPR)=265.125 E(VDW )=913.947 E(ELEC)=-21993.545 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=87.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.501 E(kin)=29.384 temperature=1.726 | | Etotal =32.871 grad(E)=0.143 E(BOND)=26.160 E(ANGL)=21.168 | | E(DIHE)=5.378 E(IMPR)=8.322 E(VDW )=15.336 E(ELEC)=24.217 | | E(HARM)=0.000 E(CDIH)=2.166 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 200 steps ----------------------------- | E(kin)+E(total)=-9970.319 E(kin)=4703.124 temperature=276.179 | | Etotal =-14673.443 grad(E)=25.692 E(BOND)=1727.973 E(ANGL)=1320.427 | | E(DIHE)=2890.220 E(IMPR)=270.598 E(VDW )=871.890 E(ELEC)=-21859.125 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=92.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.458 E(kin)=33.677 temperature=1.978 | | Etotal =155.889 grad(E)=0.262 E(BOND)=28.923 E(ANGL)=34.123 | | E(DIHE)=9.911 E(IMPR)=12.245 E(VDW )=75.713 E(ELEC)=172.059 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.03286 -0.00434 -0.00200 ang. mom. [amu A/ps] : 7116.30381 113319.72109 171520.56241 kin. ener. [Kcal/mol] : 0.37646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10512.267 E(kin)=4168.800 temperature=244.803 | | Etotal =-14681.067 grad(E)=25.794 E(BOND)=1652.980 E(ANGL)=1360.498 | | E(DIHE)=2893.791 E(IMPR)=377.600 E(VDW )=889.385 E(ELEC)=-21951.416 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=81.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10961.320 E(kin)=4310.734 temperature=253.137 | | Etotal =-15272.053 grad(E)=24.714 E(BOND)=1621.601 E(ANGL)=1244.349 | | E(DIHE)=2882.942 E(IMPR)=243.797 E(VDW )=940.611 E(ELEC)=-22303.394 | | E(HARM)=0.000 E(CDIH)=12.190 E(NCS )=0.000 E(NOE )=85.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10772.850 E(kin)=4314.922 temperature=253.383 | | Etotal =-15087.772 grad(E)=24.982 E(BOND)=1653.680 E(ANGL)=1246.587 | | E(DIHE)=2888.630 E(IMPR)=268.523 E(VDW )=890.823 E(ELEC)=-22134.810 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=87.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.618 E(kin)=42.996 temperature=2.525 | | Etotal =143.499 grad(E)=0.281 E(BOND)=33.298 E(ANGL)=31.428 | | E(DIHE)=6.648 E(IMPR)=22.758 E(VDW )=23.124 E(ELEC)=90.783 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=4.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11134.093 E(kin)=4280.651 temperature=251.371 | | Etotal =-15414.744 grad(E)=24.550 E(BOND)=1631.481 E(ANGL)=1231.209 | | E(DIHE)=2877.037 E(IMPR)=206.692 E(VDW )=936.004 E(ELEC)=-22400.689 | | E(HARM)=0.000 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=92.741 | | 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)=-11050.105 E(kin)=4278.119 temperature=251.222 | | Etotal =-15328.224 grad(E)=24.583 E(BOND)=1633.588 E(ANGL)=1203.702 | | E(DIHE)=2878.369 E(IMPR)=245.939 E(VDW )=1002.736 E(ELEC)=-22395.926 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=91.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.560 E(kin)=25.163 temperature=1.478 | | Etotal =47.118 grad(E)=0.163 E(BOND)=31.165 E(ANGL)=21.076 | | E(DIHE)=5.058 E(IMPR)=9.882 E(VDW )=42.517 E(ELEC)=47.130 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10911.478 E(kin)=4296.520 temperature=252.303 | | Etotal =-15207.998 grad(E)=24.782 E(BOND)=1643.634 E(ANGL)=1225.144 | | E(DIHE)=2883.499 E(IMPR)=257.231 E(VDW )=946.779 E(ELEC)=-22265.368 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=89.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.080 E(kin)=39.743 temperature=2.334 | | Etotal =160.812 grad(E)=0.304 E(BOND)=33.777 E(ANGL)=34.289 | | E(DIHE)=7.824 E(IMPR)=20.864 E(VDW )=65.593 E(ELEC)=149.254 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=5.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11201.333 E(kin)=4249.610 temperature=249.548 | | Etotal =-15450.944 grad(E)=24.381 E(BOND)=1601.995 E(ANGL)=1262.743 | | E(DIHE)=2880.138 E(IMPR)=247.105 E(VDW )=982.722 E(ELEC)=-22523.904 | | E(HARM)=0.000 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=87.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11171.762 E(kin)=4264.202 temperature=250.405 | | Etotal =-15435.963 grad(E)=24.429 E(BOND)=1618.379 E(ANGL)=1200.651 | | E(DIHE)=2878.817 E(IMPR)=240.472 E(VDW )=990.760 E(ELEC)=-22470.982 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=92.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.901 E(kin)=19.791 temperature=1.162 | | Etotal =22.479 grad(E)=0.119 E(BOND)=21.014 E(ANGL)=16.762 | | E(DIHE)=5.300 E(IMPR)=11.642 E(VDW )=37.933 E(ELEC)=53.208 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=5.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10998.239 E(kin)=4285.748 temperature=251.670 | | Etotal =-15283.986 grad(E)=24.664 E(BOND)=1635.216 E(ANGL)=1216.980 | | E(DIHE)=2881.938 E(IMPR)=251.644 E(VDW )=961.439 E(ELEC)=-22333.906 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=90.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.048 E(kin)=37.626 temperature=2.209 | | Etotal =170.168 grad(E)=0.307 E(BOND)=32.396 E(ANGL)=31.793 | | E(DIHE)=7.419 E(IMPR)=19.945 E(VDW )=61.463 E(ELEC)=158.713 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11227.739 E(kin)=4269.089 temperature=250.692 | | Etotal =-15496.828 grad(E)=24.327 E(BOND)=1581.211 E(ANGL)=1192.551 | | E(DIHE)=2894.370 E(IMPR)=247.596 E(VDW )=955.143 E(ELEC)=-22476.939 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=93.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11209.470 E(kin)=4261.312 temperature=250.235 | | Etotal =-15470.782 grad(E)=24.384 E(BOND)=1619.702 E(ANGL)=1196.812 | | E(DIHE)=2894.192 E(IMPR)=237.854 E(VDW )=997.699 E(ELEC)=-22516.614 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=88.758 | | 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)=9.287 E(kin)=19.685 temperature=1.156 | | Etotal =21.657 grad(E)=0.137 E(BOND)=26.699 E(ANGL)=21.258 | | E(DIHE)=7.107 E(IMPR)=9.442 E(VDW )=33.580 E(ELEC)=30.070 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11051.047 E(kin)=4279.639 temperature=251.311 | | Etotal =-15330.685 grad(E)=24.594 E(BOND)=1631.337 E(ANGL)=1211.938 | | E(DIHE)=2885.002 E(IMPR)=248.197 E(VDW )=970.504 E(ELEC)=-22379.583 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=90.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.108 E(kin)=35.646 temperature=2.093 | | Etotal =168.456 grad(E)=0.300 E(BOND)=31.788 E(ANGL)=30.779 | | E(DIHE)=9.059 E(IMPR)=18.876 E(VDW )=57.980 E(ELEC)=159.304 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.112 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00778 0.03664 -0.01050 ang. mom. [amu A/ps] : 172769.34477 21872.70394 29325.40831 kin. ener. [Kcal/mol] : 0.51652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11512.876 E(kin)=3888.016 temperature=228.314 | | Etotal =-15400.892 grad(E)=24.882 E(BOND)=1557.182 E(ANGL)=1231.924 | | E(DIHE)=2894.370 E(IMPR)=328.186 E(VDW )=955.143 E(ELEC)=-22476.939 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=93.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11968.773 E(kin)=3851.411 temperature=226.165 | | Etotal =-15820.184 grad(E)=24.086 E(BOND)=1581.466 E(ANGL)=1111.997 | | E(DIHE)=2888.693 E(IMPR)=247.273 E(VDW )=1012.613 E(ELEC)=-22765.596 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=95.754 | | 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)=-11841.363 E(kin)=3886.867 temperature=228.247 | | Etotal =-15728.229 grad(E)=24.091 E(BOND)=1568.541 E(ANGL)=1134.404 | | E(DIHE)=2893.878 E(IMPR)=252.678 E(VDW )=973.891 E(ELEC)=-22655.245 | | E(HARM)=0.000 E(CDIH)=10.734 E(NCS )=0.000 E(NOE )=92.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.064 E(kin)=47.970 temperature=2.817 | | Etotal =111.330 grad(E)=0.296 E(BOND)=34.149 E(ANGL)=25.013 | | E(DIHE)=4.303 E(IMPR)=16.996 E(VDW )=31.800 E(ELEC)=84.642 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12138.446 E(kin)=3865.835 temperature=227.012 | | Etotal =-16004.281 grad(E)=23.273 E(BOND)=1538.187 E(ANGL)=1103.737 | | E(DIHE)=2879.495 E(IMPR)=251.836 E(VDW )=1135.136 E(ELEC)=-23016.584 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=96.113 | | 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)=-12050.302 E(kin)=3851.604 temperature=226.176 | | Etotal =-15901.906 grad(E)=23.756 E(BOND)=1550.505 E(ANGL)=1104.510 | | E(DIHE)=2892.418 E(IMPR)=241.332 E(VDW )=1054.291 E(ELEC)=-22847.458 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=91.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.753 E(kin)=16.535 temperature=0.971 | | Etotal =49.673 grad(E)=0.168 E(BOND)=26.492 E(ANGL)=19.692 | | E(DIHE)=5.966 E(IMPR)=8.477 E(VDW )=39.711 E(ELEC)=78.363 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=2.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11945.832 E(kin)=3869.235 temperature=227.211 | | Etotal =-15815.068 grad(E)=23.923 E(BOND)=1559.523 E(ANGL)=1119.457 | | E(DIHE)=2893.148 E(IMPR)=247.005 E(VDW )=1014.091 E(ELEC)=-22751.352 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=92.017 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.762 E(kin)=39.976 temperature=2.348 | | Etotal =122.359 grad(E)=0.293 E(BOND)=31.864 E(ANGL)=27.021 | | E(DIHE)=5.253 E(IMPR)=14.579 E(VDW )=53.946 E(ELEC)=126.051 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=3.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12203.497 E(kin)=3867.416 temperature=227.105 | | Etotal =-16070.914 grad(E)=23.404 E(BOND)=1564.756 E(ANGL)=1090.665 | | E(DIHE)=2874.796 E(IMPR)=219.497 E(VDW )=1121.703 E(ELEC)=-23039.812 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=86.149 | | 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)=-12181.675 E(kin)=3840.230 temperature=225.508 | | Etotal =-16021.905 grad(E)=23.543 E(BOND)=1542.035 E(ANGL)=1094.515 | | E(DIHE)=2873.668 E(IMPR)=236.538 E(VDW )=1143.731 E(ELEC)=-23017.607 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=94.080 | | 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)=16.913 E(kin)=15.696 temperature=0.922 | | Etotal =19.097 grad(E)=0.135 E(BOND)=22.965 E(ANGL)=13.085 | | E(DIHE)=4.080 E(IMPR)=8.634 E(VDW )=14.588 E(ELEC)=29.253 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.359 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12024.447 E(kin)=3859.567 temperature=226.644 | | Etotal =-15884.013 grad(E)=23.797 E(BOND)=1553.694 E(ANGL)=1111.143 | | E(DIHE)=2886.655 E(IMPR)=243.516 E(VDW )=1057.305 E(ELEC)=-22840.103 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=92.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.158 E(kin)=36.531 temperature=2.145 | | Etotal =140.035 grad(E)=0.309 E(BOND)=30.342 E(ANGL)=26.116 | | E(DIHE)=10.405 E(IMPR)=13.816 E(VDW )=75.801 E(ELEC)=163.192 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12198.986 E(kin)=3799.274 temperature=223.103 | | Etotal =-15998.260 grad(E)=23.693 E(BOND)=1542.960 E(ANGL)=1110.742 | | E(DIHE)=2885.426 E(IMPR)=251.295 E(VDW )=1143.216 E(ELEC)=-23027.759 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=88.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12217.132 E(kin)=3829.739 temperature=224.892 | | Etotal =-16046.871 grad(E)=23.447 E(BOND)=1536.348 E(ANGL)=1098.532 | | E(DIHE)=2873.797 E(IMPR)=240.461 E(VDW )=1130.079 E(ELEC)=-23026.505 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=90.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.430 E(kin)=16.149 temperature=0.948 | | Etotal =17.749 grad(E)=0.152 E(BOND)=26.958 E(ANGL)=24.525 | | E(DIHE)=8.209 E(IMPR)=8.577 E(VDW )=13.113 E(ELEC)=25.055 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12072.618 E(kin)=3852.110 temperature=226.206 | | Etotal =-15924.728 grad(E)=23.709 E(BOND)=1549.357 E(ANGL)=1107.990 | | E(DIHE)=2883.440 E(IMPR)=242.752 E(VDW )=1075.498 E(ELEC)=-22886.704 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=92.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.368 E(kin)=35.113 temperature=2.062 | | Etotal =140.567 grad(E)=0.317 E(BOND)=30.473 E(ANGL)=26.301 | | E(DIHE)=11.360 E(IMPR)=12.779 E(VDW )=73.112 E(ELEC)=163.234 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.01354 0.00221 -0.01483 ang. mom. [amu A/ps] :-143139.11786 -16280.47564 -26379.79882 kin. ener. [Kcal/mol] : 0.13938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12537.773 E(kin)=3424.289 temperature=201.083 | | Etotal =-15962.062 grad(E)=23.860 E(BOND)=1519.286 E(ANGL)=1150.152 | | E(DIHE)=2885.426 E(IMPR)=271.756 E(VDW )=1143.216 E(ELEC)=-23027.759 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=88.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13055.527 E(kin)=3398.089 temperature=199.544 | | Etotal =-16453.616 grad(E)=22.668 E(BOND)=1492.153 E(ANGL)=1017.882 | | E(DIHE)=2885.476 E(IMPR)=234.601 E(VDW )=1206.602 E(ELEC)=-23397.336 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=93.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12847.550 E(kin)=3468.248 temperature=203.664 | | Etotal =-16315.799 grad(E)=23.040 E(BOND)=1481.725 E(ANGL)=1054.960 | | E(DIHE)=2882.926 E(IMPR)=228.772 E(VDW )=1140.515 E(ELEC)=-23208.654 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=94.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.111 E(kin)=35.573 temperature=2.089 | | Etotal =148.299 grad(E)=0.310 E(BOND)=32.147 E(ANGL)=36.617 | | E(DIHE)=7.449 E(IMPR)=14.183 E(VDW )=25.845 E(ELEC)=116.817 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13196.660 E(kin)=3393.883 temperature=199.297 | | Etotal =-16590.543 grad(E)=22.322 E(BOND)=1459.687 E(ANGL)=1014.086 | | E(DIHE)=2897.861 E(IMPR)=222.932 E(VDW )=1174.312 E(ELEC)=-23463.348 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=95.574 | | 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)=-13133.724 E(kin)=3422.710 temperature=200.990 | | Etotal =-16556.434 grad(E)=22.576 E(BOND)=1457.723 E(ANGL)=1007.555 | | E(DIHE)=2880.911 E(IMPR)=221.794 E(VDW )=1226.657 E(ELEC)=-23451.553 | | E(HARM)=0.000 E(CDIH)=8.967 E(NCS )=0.000 E(NOE )=91.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.177 E(kin)=20.496 temperature=1.204 | | Etotal =48.571 grad(E)=0.216 E(BOND)=23.338 E(ANGL)=21.693 | | E(DIHE)=6.079 E(IMPR)=9.261 E(VDW )=29.998 E(ELEC)=41.605 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=5.256 | | 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)=-12990.637 E(kin)=3445.479 temperature=202.327 | | Etotal =-16436.116 grad(E)=22.808 E(BOND)=1469.724 E(ANGL)=1031.257 | | E(DIHE)=2881.918 E(IMPR)=225.283 E(VDW )=1183.586 E(ELEC)=-23330.104 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=92.919 | | 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 100 steps ----------------------- | E(kin)+E(total)=189.245 E(kin)=36.895 temperature=2.167 | | Etotal =163.255 grad(E)=0.354 E(BOND)=30.546 E(ANGL)=38.308 | | E(DIHE)=6.873 E(IMPR)=12.475 E(VDW )=51.371 E(ELEC)=149.795 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13251.252 E(kin)=3413.830 temperature=200.469 | | Etotal =-16665.082 grad(E)=22.452 E(BOND)=1460.112 E(ANGL)=1021.611 | | E(DIHE)=2887.573 E(IMPR)=201.822 E(VDW )=1133.831 E(ELEC)=-23468.664 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=89.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13204.255 E(kin)=3413.450 temperature=200.446 | | Etotal =-16617.705 grad(E)=22.469 E(BOND)=1437.344 E(ANGL)=1004.631 | | E(DIHE)=2889.135 E(IMPR)=216.610 E(VDW )=1156.137 E(ELEC)=-23419.178 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=87.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.772 E(kin)=17.486 temperature=1.027 | | Etotal =33.661 grad(E)=0.147 E(BOND)=20.094 E(ANGL)=15.425 | | E(DIHE)=5.427 E(IMPR)=8.000 E(VDW )=31.982 E(ELEC)=23.992 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13061.843 E(kin)=3434.803 temperature=201.700 | | Etotal =-16496.646 grad(E)=22.695 E(BOND)=1458.931 E(ANGL)=1022.382 | | E(DIHE)=2884.324 E(IMPR)=222.392 E(VDW )=1174.436 E(ELEC)=-23359.795 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=91.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.989 E(kin)=35.176 temperature=2.066 | | Etotal =159.604 grad(E)=0.341 E(BOND)=31.458 E(ANGL)=34.859 | | E(DIHE)=7.272 E(IMPR)=11.908 E(VDW )=47.621 E(ELEC)=130.054 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13268.234 E(kin)=3388.111 temperature=198.959 | | Etotal =-16656.345 grad(E)=22.380 E(BOND)=1425.079 E(ANGL)=1019.323 | | E(DIHE)=2881.487 E(IMPR)=240.340 E(VDW )=1210.911 E(ELEC)=-23517.669 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=76.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13266.246 E(kin)=3407.487 temperature=200.096 | | Etotal =-16673.733 grad(E)=22.349 E(BOND)=1438.167 E(ANGL)=1019.859 | | E(DIHE)=2882.436 E(IMPR)=220.469 E(VDW )=1147.662 E(ELEC)=-23483.343 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=91.987 | | 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)=7.173 E(kin)=14.262 temperature=0.837 | | Etotal =14.322 grad(E)=0.125 E(BOND)=21.149 E(ANGL)=12.288 | | E(DIHE)=2.465 E(IMPR)=10.155 E(VDW )=22.388 E(ELEC)=27.642 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.366 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13112.944 E(kin)=3427.974 temperature=201.299 | | Etotal =-16540.918 grad(E)=22.608 E(BOND)=1453.740 E(ANGL)=1021.751 | | E(DIHE)=2883.852 E(IMPR)=221.911 E(VDW )=1167.743 E(ELEC)=-23390.682 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=91.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.064 E(kin)=33.448 temperature=1.964 | | Etotal =158.229 grad(E)=0.337 E(BOND)=30.576 E(ANGL)=30.827 | | E(DIHE)=6.469 E(IMPR)=11.525 E(VDW )=44.278 E(ELEC)=125.453 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=5.595 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00344 -0.03109 -0.00066 ang. mom. [amu A/ps] : -59312.72942-141575.32496 -23592.12132 kin. ener. [Kcal/mol] : 0.33415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13672.603 E(kin)=2957.862 temperature=173.693 | | Etotal =-16630.464 grad(E)=22.461 E(BOND)=1404.057 E(ANGL)=1054.649 | | E(DIHE)=2881.487 E(IMPR)=251.918 E(VDW )=1210.911 E(ELEC)=-23517.669 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=76.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14092.650 E(kin)=3011.877 temperature=176.865 | | Etotal =-17104.528 grad(E)=20.993 E(BOND)=1363.113 E(ANGL)=898.708 | | E(DIHE)=2887.195 E(IMPR)=200.809 E(VDW )=1212.795 E(ELEC)=-23764.166 | | E(HARM)=0.000 E(CDIH)=10.367 E(NCS )=0.000 E(NOE )=86.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13926.817 E(kin)=3031.721 temperature=178.030 | | Etotal =-16958.538 grad(E)=21.525 E(BOND)=1374.555 E(ANGL)=960.184 | | E(DIHE)=2884.154 E(IMPR)=209.154 E(VDW )=1159.744 E(ELEC)=-23643.970 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=88.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.621 E(kin)=28.933 temperature=1.699 | | Etotal =114.646 grad(E)=0.279 E(BOND)=39.336 E(ANGL)=29.206 | | E(DIHE)=2.249 E(IMPR)=8.989 E(VDW )=33.422 E(ELEC)=90.567 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=7.412 | | 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 731859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14209.151 E(kin)=2995.500 temperature=175.903 | | Etotal =-17204.651 grad(E)=21.019 E(BOND)=1366.784 E(ANGL)=912.561 | | E(DIHE)=2888.747 E(IMPR)=191.670 E(VDW )=1218.302 E(ELEC)=-23881.937 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=87.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14151.713 E(kin)=2994.154 temperature=175.824 | | Etotal =-17145.868 grad(E)=21.170 E(BOND)=1345.006 E(ANGL)=923.726 | | E(DIHE)=2883.143 E(IMPR)=198.725 E(VDW )=1225.797 E(ELEC)=-23815.865 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=84.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.343 E(kin)=11.886 temperature=0.698 | | Etotal =34.319 grad(E)=0.162 E(BOND)=38.514 E(ANGL)=14.542 | | E(DIHE)=3.917 E(IMPR)=7.459 E(VDW )=19.042 E(ELEC)=39.793 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14039.265 E(kin)=3012.938 temperature=176.927 | | Etotal =-17052.203 grad(E)=21.347 E(BOND)=1359.780 E(ANGL)=941.955 | | E(DIHE)=2883.649 E(IMPR)=203.939 E(VDW )=1192.771 E(ELEC)=-23729.917 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=86.535 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.195 E(kin)=29.017 temperature=1.704 | | Etotal =126.229 grad(E)=0.289 E(BOND)=41.637 E(ANGL)=29.403 | | E(DIHE)=3.234 E(IMPR)=9.768 E(VDW )=42.785 E(ELEC)=110.815 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=5.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14262.834 E(kin)=3012.622 temperature=176.909 | | Etotal =-17275.456 grad(E)=20.665 E(BOND)=1387.941 E(ANGL)=880.064 | | E(DIHE)=2880.207 E(IMPR)=187.932 E(VDW )=1328.415 E(ELEC)=-24035.207 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=86.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14236.082 E(kin)=2986.951 temperature=175.401 | | Etotal =-17223.033 grad(E)=21.003 E(BOND)=1341.623 E(ANGL)=894.839 | | E(DIHE)=2883.012 E(IMPR)=195.928 E(VDW )=1283.030 E(ELEC)=-23917.676 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=87.791 | | 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)=13.706 E(kin)=18.941 temperature=1.112 | | Etotal =22.864 grad(E)=0.171 E(BOND)=31.564 E(ANGL)=11.462 | | E(DIHE)=2.984 E(IMPR)=9.460 E(VDW )=45.101 E(ELEC)=64.768 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14104.871 E(kin)=3004.276 temperature=176.419 | | Etotal =-17109.146 grad(E)=21.233 E(BOND)=1353.728 E(ANGL)=926.249 | | E(DIHE)=2883.436 E(IMPR)=201.269 E(VDW )=1222.857 E(ELEC)=-23792.504 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=86.953 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.683 E(kin)=28.827 temperature=1.693 | | Etotal =131.461 grad(E)=0.303 E(BOND)=39.511 E(ANGL)=33.369 | | E(DIHE)=3.167 E(IMPR)=10.378 E(VDW )=60.900 E(ELEC)=131.981 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=5.217 | | 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 734998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14272.651 E(kin)=2966.950 temperature=174.227 | | Etotal =-17239.601 grad(E)=20.779 E(BOND)=1377.139 E(ANGL)=901.134 | | E(DIHE)=2884.930 E(IMPR)=187.586 E(VDW )=1312.819 E(ELEC)=-23997.017 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=86.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14282.959 E(kin)=2980.131 temperature=175.001 | | Etotal =-17263.091 grad(E)=20.928 E(BOND)=1343.855 E(ANGL)=907.172 | | E(DIHE)=2878.337 E(IMPR)=195.330 E(VDW )=1301.079 E(ELEC)=-23982.743 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=86.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.580 E(kin)=18.130 temperature=1.065 | | Etotal =19.835 grad(E)=0.136 E(BOND)=35.977 E(ANGL)=14.934 | | E(DIHE)=5.704 E(IMPR)=7.485 E(VDW )=18.322 E(ELEC)=29.755 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14149.393 E(kin)=2998.239 temperature=176.064 | | Etotal =-17147.632 grad(E)=21.156 E(BOND)=1351.260 E(ANGL)=921.480 | | E(DIHE)=2882.162 E(IMPR)=199.784 E(VDW )=1242.412 E(ELEC)=-23840.063 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=86.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.162 E(kin)=28.543 temperature=1.676 | | Etotal =132.300 grad(E)=0.302 E(BOND)=38.893 E(ANGL)=30.969 | | E(DIHE)=4.531 E(IMPR)=10.069 E(VDW )=63.346 E(ELEC)=141.673 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.01229 -0.00259 0.02005 ang. mom. [amu A/ps] : -13475.08647 73581.06104 27045.10901 kin. ener. [Kcal/mol] : 0.19106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14660.680 E(kin)=2550.906 temperature=149.796 | | Etotal =-17211.586 grad(E)=20.915 E(BOND)=1365.744 E(ANGL)=933.107 | | E(DIHE)=2884.930 E(IMPR)=195.023 E(VDW )=1312.819 E(ELEC)=-23997.017 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=86.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15110.801 E(kin)=2554.996 temperature=150.036 | | Etotal =-17665.796 grad(E)=19.863 E(BOND)=1303.035 E(ANGL)=807.882 | | E(DIHE)=2882.918 E(IMPR)=175.298 E(VDW )=1266.164 E(ELEC)=-24192.370 | | E(HARM)=0.000 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=80.565 | | 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)=-14930.625 E(kin)=2609.363 temperature=153.228 | | Etotal =-17539.988 grad(E)=19.936 E(BOND)=1273.477 E(ANGL)=838.265 | | E(DIHE)=2874.228 E(IMPR)=181.254 E(VDW )=1241.236 E(ELEC)=-24043.181 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=87.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.452 E(kin)=29.027 temperature=1.705 | | Etotal =120.153 grad(E)=0.322 E(BOND)=34.520 E(ANGL)=30.957 | | E(DIHE)=3.947 E(IMPR)=7.348 E(VDW )=18.447 E(ELEC)=73.607 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15209.407 E(kin)=2528.830 temperature=148.499 | | Etotal =-17738.238 grad(E)=19.379 E(BOND)=1292.107 E(ANGL)=792.760 | | E(DIHE)=2880.100 E(IMPR)=173.911 E(VDW )=1362.774 E(ELEC)=-24338.727 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=90.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15175.810 E(kin)=2565.328 temperature=150.643 | | Etotal =-17741.138 grad(E)=19.476 E(BOND)=1250.431 E(ANGL)=800.952 | | E(DIHE)=2878.605 E(IMPR)=178.784 E(VDW )=1344.318 E(ELEC)=-24287.756 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=85.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.447 E(kin)=17.953 temperature=1.054 | | Etotal =23.025 grad(E)=0.155 E(BOND)=31.011 E(ANGL)=13.638 | | E(DIHE)=4.597 E(IMPR)=6.215 E(VDW )=31.689 E(ELEC)=57.312 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15053.217 E(kin)=2587.346 temperature=151.936 | | Etotal =-17640.563 grad(E)=19.706 E(BOND)=1261.954 E(ANGL)=819.609 | | E(DIHE)=2876.417 E(IMPR)=180.019 E(VDW )=1292.777 E(ELEC)=-24165.469 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=86.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.915 E(kin)=32.668 temperature=1.918 | | Etotal =132.660 grad(E)=0.342 E(BOND)=34.777 E(ANGL)=30.335 | | E(DIHE)=4.811 E(IMPR)=6.916 E(VDW )=57.695 E(ELEC)=138.945 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15178.421 E(kin)=2546.294 temperature=149.525 | | Etotal =-17724.715 grad(E)=19.355 E(BOND)=1276.455 E(ANGL)=802.761 | | E(DIHE)=2879.292 E(IMPR)=175.829 E(VDW )=1349.320 E(ELEC)=-24308.337 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=92.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15203.242 E(kin)=2550.682 temperature=149.783 | | Etotal =-17753.924 grad(E)=19.414 E(BOND)=1249.089 E(ANGL)=807.582 | | E(DIHE)=2876.444 E(IMPR)=175.021 E(VDW )=1347.146 E(ELEC)=-24303.683 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=86.843 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.988 E(kin)=16.466 temperature=0.967 | | Etotal =21.160 grad(E)=0.173 E(BOND)=34.284 E(ANGL)=10.514 | | E(DIHE)=3.239 E(IMPR)=6.744 E(VDW )=13.927 E(ELEC)=32.251 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15103.225 E(kin)=2575.125 temperature=151.218 | | Etotal =-17678.350 grad(E)=19.608 E(BOND)=1257.666 E(ANGL)=815.600 | | E(DIHE)=2876.426 E(IMPR)=178.353 E(VDW )=1310.900 E(ELEC)=-24211.540 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=86.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.172 E(kin)=33.175 temperature=1.948 | | Etotal =121.398 grad(E)=0.327 E(BOND)=35.141 E(ANGL)=26.124 | | E(DIHE)=4.351 E(IMPR)=7.253 E(VDW )=54.228 E(ELEC)=132.145 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=3.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15247.408 E(kin)=2567.265 temperature=150.756 | | Etotal =-17814.673 grad(E)=19.158 E(BOND)=1251.554 E(ANGL)=819.635 | | E(DIHE)=2879.106 E(IMPR)=181.777 E(VDW )=1434.933 E(ELEC)=-24481.335 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=89.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15204.751 E(kin)=2563.390 temperature=150.529 | | Etotal =-17768.141 grad(E)=19.412 E(BOND)=1248.145 E(ANGL)=812.752 | | E(DIHE)=2877.899 E(IMPR)=179.181 E(VDW )=1367.093 E(ELEC)=-24349.433 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=86.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.186 E(kin)=17.830 temperature=1.047 | | Etotal =32.403 grad(E)=0.178 E(BOND)=31.250 E(ANGL)=12.061 | | E(DIHE)=3.200 E(IMPR)=8.502 E(VDW )=26.137 E(ELEC)=65.432 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15128.607 E(kin)=2572.191 temperature=151.046 | | Etotal =-17700.798 grad(E)=19.559 E(BOND)=1255.285 E(ANGL)=814.888 | | E(DIHE)=2876.794 E(IMPR)=178.560 E(VDW )=1324.948 E(ELEC)=-24246.013 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=86.480 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.458 E(kin)=30.508 temperature=1.791 | | Etotal =113.258 grad(E)=0.308 E(BOND)=34.457 E(ANGL)=23.446 | | E(DIHE)=4.143 E(IMPR)=7.593 E(VDW )=54.483 E(ELEC)=133.162 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=3.410 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00038 -0.02932 -0.01268 ang. mom. [amu A/ps] :-124465.17453 -55625.77787-126385.20025 kin. ener. [Kcal/mol] : 0.34849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15644.047 E(kin)=2134.579 temperature=125.348 | | Etotal =-17778.627 grad(E)=19.372 E(BOND)=1251.554 E(ANGL)=849.484 | | E(DIHE)=2879.106 E(IMPR)=187.974 E(VDW )=1434.933 E(ELEC)=-24481.335 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=89.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16103.862 E(kin)=2166.201 temperature=127.205 | | Etotal =-18270.063 grad(E)=17.650 E(BOND)=1162.372 E(ANGL)=696.903 | | E(DIHE)=2871.050 E(IMPR)=153.472 E(VDW )=1401.578 E(ELEC)=-24651.900 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=89.267 | | 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)=-15924.052 E(kin)=2184.851 temperature=128.300 | | Etotal =-18108.903 grad(E)=18.329 E(BOND)=1180.034 E(ANGL)=744.669 | | E(DIHE)=2875.389 E(IMPR)=166.983 E(VDW )=1364.473 E(ELEC)=-24533.580 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=85.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.759 E(kin)=33.696 temperature=1.979 | | Etotal =122.563 grad(E)=0.423 E(BOND)=26.357 E(ANGL)=38.160 | | E(DIHE)=3.893 E(IMPR)=8.253 E(VDW )=22.362 E(ELEC)=74.891 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16174.238 E(kin)=2133.215 temperature=125.268 | | Etotal =-18307.453 grad(E)=17.911 E(BOND)=1181.042 E(ANGL)=705.289 | | E(DIHE)=2865.894 E(IMPR)=151.847 E(VDW )=1436.360 E(ELEC)=-24743.246 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=87.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16142.810 E(kin)=2137.095 temperature=125.496 | | Etotal =-18279.905 grad(E)=17.869 E(BOND)=1154.835 E(ANGL)=718.178 | | E(DIHE)=2865.408 E(IMPR)=156.537 E(VDW )=1413.951 E(ELEC)=-24683.655 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=86.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.216 E(kin)=16.102 temperature=0.946 | | Etotal =25.492 grad(E)=0.168 E(BOND)=22.937 E(ANGL)=13.130 | | E(DIHE)=5.968 E(IMPR)=5.838 E(VDW )=27.892 E(ELEC)=44.354 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16033.431 E(kin)=2160.973 temperature=126.898 | | Etotal =-18194.404 grad(E)=18.099 E(BOND)=1167.435 E(ANGL)=731.424 | | E(DIHE)=2870.398 E(IMPR)=161.760 E(VDW )=1389.212 E(ELEC)=-24608.618 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=85.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.119 E(kin)=35.602 temperature=2.091 | | Etotal =123.070 grad(E)=0.396 E(BOND)=27.733 E(ANGL)=31.460 | | E(DIHE)=7.092 E(IMPR)=8.853 E(VDW )=35.370 E(ELEC)=97.049 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16192.887 E(kin)=2130.752 temperature=125.123 | | Etotal =-18323.639 grad(E)=17.789 E(BOND)=1136.897 E(ANGL)=706.121 | | E(DIHE)=2875.894 E(IMPR)=159.660 E(VDW )=1432.731 E(ELEC)=-24725.471 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=83.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16184.391 E(kin)=2130.696 temperature=125.120 | | Etotal =-18315.087 grad(E)=17.765 E(BOND)=1148.577 E(ANGL)=707.929 | | E(DIHE)=2868.610 E(IMPR)=155.168 E(VDW )=1447.916 E(ELEC)=-24733.159 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=82.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.539 E(kin)=15.063 temperature=0.885 | | Etotal =16.644 grad(E)=0.175 E(BOND)=26.389 E(ANGL)=10.647 | | E(DIHE)=5.046 E(IMPR)=4.097 E(VDW )=18.721 E(ELEC)=33.047 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16083.751 E(kin)=2150.881 temperature=126.305 | | Etotal =-18234.632 grad(E)=17.988 E(BOND)=1161.149 E(ANGL)=723.592 | | E(DIHE)=2869.802 E(IMPR)=159.563 E(VDW )=1408.780 E(ELEC)=-24650.131 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=84.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.113 E(kin)=33.531 temperature=1.969 | | Etotal =115.872 grad(E)=0.373 E(BOND)=28.704 E(ANGL)=28.641 | | E(DIHE)=6.537 E(IMPR)=8.216 E(VDW )=41.433 E(ELEC)=100.448 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.419 | | 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 745817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16226.530 E(kin)=2138.137 temperature=125.557 | | Etotal =-18364.667 grad(E)=17.649 E(BOND)=1134.201 E(ANGL)=726.297 | | E(DIHE)=2878.934 E(IMPR)=152.833 E(VDW )=1371.940 E(ELEC)=-24716.121 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=79.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16207.594 E(kin)=2133.026 temperature=125.257 | | Etotal =-18340.620 grad(E)=17.724 E(BOND)=1147.888 E(ANGL)=708.999 | | E(DIHE)=2877.697 E(IMPR)=151.554 E(VDW )=1388.326 E(ELEC)=-24709.706 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=87.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.360 E(kin)=12.553 temperature=0.737 | | Etotal =21.898 grad(E)=0.088 E(BOND)=26.178 E(ANGL)=10.700 | | E(DIHE)=4.029 E(IMPR)=4.859 E(VDW )=17.163 E(ELEC)=23.743 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16114.712 E(kin)=2146.417 temperature=126.043 | | Etotal =-18261.129 grad(E)=17.922 E(BOND)=1157.834 E(ANGL)=719.944 | | E(DIHE)=2871.776 E(IMPR)=157.560 E(VDW )=1403.667 E(ELEC)=-24665.025 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=85.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.771 E(kin)=30.699 temperature=1.803 | | Etotal =110.887 grad(E)=0.346 E(BOND)=28.674 E(ANGL)=26.149 | | E(DIHE)=6.913 E(IMPR)=8.280 E(VDW )=37.942 E(ELEC)=91.508 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00543 0.00616 -0.01919 ang. mom. [amu A/ps] : -52444.02861 7420.50616 124084.79121 kin. ener. [Kcal/mol] : 0.14873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16666.064 E(kin)=1673.678 temperature=98.283 | | Etotal =-18339.742 grad(E)=17.778 E(BOND)=1134.201 E(ANGL)=751.221 | | E(DIHE)=2878.934 E(IMPR)=152.833 E(VDW )=1371.940 E(ELEC)=-24716.121 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=79.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17043.492 E(kin)=1720.423 temperature=101.028 | | Etotal =-18763.915 grad(E)=16.167 E(BOND)=1065.201 E(ANGL)=634.998 | | E(DIHE)=2861.161 E(IMPR)=139.849 E(VDW )=1497.563 E(ELEC)=-25049.849 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=78.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16902.051 E(kin)=1749.565 temperature=102.739 | | Etotal =-18651.615 grad(E)=16.424 E(BOND)=1071.157 E(ANGL)=650.961 | | E(DIHE)=2872.504 E(IMPR)=141.238 E(VDW )=1411.343 E(ELEC)=-24890.953 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=84.415 | | 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)=124.689 E(kin)=30.512 temperature=1.792 | | Etotal =107.815 grad(E)=0.374 E(BOND)=24.426 E(ANGL)=23.937 | | E(DIHE)=5.544 E(IMPR)=5.212 E(VDW )=38.203 E(ELEC)=98.778 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=3.676 | | 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 747642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17152.023 E(kin)=1717.549 temperature=100.859 | | Etotal =-18869.573 grad(E)=15.797 E(BOND)=1087.130 E(ANGL)=599.529 | | E(DIHE)=2861.014 E(IMPR)=135.445 E(VDW )=1584.534 E(ELEC)=-25228.011 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=82.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17116.122 E(kin)=1715.805 temperature=100.756 | | Etotal =-18831.928 grad(E)=15.946 E(BOND)=1056.995 E(ANGL)=614.402 | | E(DIHE)=2865.069 E(IMPR)=133.564 E(VDW )=1561.270 E(ELEC)=-25154.019 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=83.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.687 E(kin)=16.872 temperature=0.991 | | Etotal =29.751 grad(E)=0.194 E(BOND)=20.649 E(ANGL)=13.105 | | E(DIHE)=3.932 E(IMPR)=4.067 E(VDW )=24.864 E(ELEC)=45.114 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17009.087 E(kin)=1732.685 temperature=101.748 | | Etotal =-18741.771 grad(E)=16.185 E(BOND)=1064.076 E(ANGL)=632.682 | | E(DIHE)=2868.786 E(IMPR)=137.401 E(VDW )=1486.307 E(ELEC)=-25022.486 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=83.969 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.587 E(kin)=29.879 temperature=1.755 | | Etotal =119.928 grad(E)=0.382 E(BOND)=23.699 E(ANGL)=26.580 | | E(DIHE)=6.076 E(IMPR)=6.048 E(VDW )=81.599 E(ELEC)=152.306 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17155.783 E(kin)=1688.917 temperature=99.177 | | Etotal =-18844.700 grad(E)=15.824 E(BOND)=1061.828 E(ANGL)=606.027 | | E(DIHE)=2858.963 E(IMPR)=137.928 E(VDW )=1516.310 E(ELEC)=-25117.096 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=81.623 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17155.727 E(kin)=1702.900 temperature=99.999 | | Etotal =-18858.627 grad(E)=15.849 E(BOND)=1052.160 E(ANGL)=615.209 | | E(DIHE)=2863.167 E(IMPR)=132.698 E(VDW )=1550.147 E(ELEC)=-25165.571 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=85.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.505 E(kin)=14.825 temperature=0.871 | | Etotal =15.527 grad(E)=0.132 E(BOND)=21.163 E(ANGL)=10.650 | | E(DIHE)=5.164 E(IMPR)=4.002 E(VDW )=31.221 E(ELEC)=34.870 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=2.002 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17057.967 E(kin)=1722.757 temperature=101.165 | | Etotal =-18780.723 grad(E)=16.073 E(BOND)=1060.104 E(ANGL)=626.858 | | E(DIHE)=2866.913 E(IMPR)=135.833 E(VDW )=1507.587 E(ELEC)=-25070.181 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=84.357 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.066 E(kin)=29.421 temperature=1.728 | | Etotal =112.709 grad(E)=0.358 E(BOND)=23.564 E(ANGL)=24.014 | | E(DIHE)=6.366 E(IMPR)=5.886 E(VDW )=75.296 E(ELEC)=142.897 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17148.943 E(kin)=1712.069 temperature=100.537 | | Etotal =-18861.012 grad(E)=15.916 E(BOND)=1067.271 E(ANGL)=628.290 | | E(DIHE)=2862.347 E(IMPR)=126.554 E(VDW )=1520.515 E(ELEC)=-25163.696 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=89.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17139.955 E(kin)=1702.648 temperature=99.984 | | Etotal =-18842.603 grad(E)=15.891 E(BOND)=1053.286 E(ANGL)=621.535 | | E(DIHE)=2863.779 E(IMPR)=136.928 E(VDW )=1494.567 E(ELEC)=-25104.068 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=84.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.459 E(kin)=14.339 temperature=0.842 | | Etotal =14.687 grad(E)=0.122 E(BOND)=14.050 E(ANGL)=13.180 | | E(DIHE)=3.106 E(IMPR)=5.586 E(VDW )=17.450 E(ELEC)=28.820 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17078.464 E(kin)=1717.730 temperature=100.869 | | Etotal =-18796.193 grad(E)=16.028 E(BOND)=1058.400 E(ANGL)=625.527 | | E(DIHE)=2866.130 E(IMPR)=136.107 E(VDW )=1504.332 E(ELEC)=-25078.653 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=84.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.469 E(kin)=27.864 temperature=1.636 | | Etotal =101.486 grad(E)=0.326 E(BOND)=21.784 E(ANGL)=21.937 | | E(DIHE)=5.886 E(IMPR)=5.831 E(VDW )=66.031 E(ELEC)=125.450 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=3.344 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.01236 -0.00947 -0.00403 ang. mom. [amu A/ps] : 14131.52953 -39992.22854-141077.76453 kin. ener. [Kcal/mol] : 0.08830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17580.632 E(kin)=1280.380 temperature=75.187 | | Etotal =-18861.012 grad(E)=15.916 E(BOND)=1067.271 E(ANGL)=628.290 | | E(DIHE)=2862.347 E(IMPR)=126.554 E(VDW )=1520.515 E(ELEC)=-25163.696 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=89.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18006.664 E(kin)=1302.778 temperature=76.502 | | Etotal =-19309.443 grad(E)=13.918 E(BOND)=981.783 E(ANGL)=538.233 | | E(DIHE)=2855.476 E(IMPR)=122.696 E(VDW )=1560.941 E(ELEC)=-25450.781 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=74.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17847.009 E(kin)=1329.099 temperature=78.048 | | Etotal =-19176.108 grad(E)=14.401 E(BOND)=977.847 E(ANGL)=552.549 | | E(DIHE)=2862.674 E(IMPR)=119.472 E(VDW )=1507.381 E(ELEC)=-25286.964 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=83.732 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.851 E(kin)=28.023 temperature=1.646 | | Etotal =113.262 grad(E)=0.433 E(BOND)=24.472 E(ANGL)=21.994 | | E(DIHE)=4.063 E(IMPR)=3.476 E(VDW )=23.122 E(ELEC)=91.196 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.400 | | 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 751004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18083.830 E(kin)=1284.711 temperature=75.442 | | Etotal =-19368.541 grad(E)=13.596 E(BOND)=984.018 E(ANGL)=514.874 | | E(DIHE)=2863.155 E(IMPR)=115.913 E(VDW )=1636.416 E(ELEC)=-25575.454 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=86.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18054.499 E(kin)=1286.021 temperature=75.518 | | Etotal =-19340.519 grad(E)=13.861 E(BOND)=959.581 E(ANGL)=519.836 | | E(DIHE)=2862.564 E(IMPR)=111.370 E(VDW )=1610.431 E(ELEC)=-25496.279 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=85.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.361 E(kin)=11.397 temperature=0.669 | | Etotal =19.193 grad(E)=0.232 E(BOND)=21.423 E(ANGL)=12.480 | | E(DIHE)=3.561 E(IMPR)=4.522 E(VDW )=29.619 E(ELEC)=45.007 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=3.184 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17950.754 E(kin)=1307.560 temperature=76.783 | | Etotal =-19258.314 grad(E)=14.131 E(BOND)=968.714 E(ANGL)=536.193 | | E(DIHE)=2862.619 E(IMPR)=115.421 E(VDW )=1558.906 E(ELEC)=-25391.621 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=84.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.098 E(kin)=30.357 temperature=1.783 | | Etotal =115.569 grad(E)=0.440 E(BOND)=24.745 E(ANGL)=24.234 | | E(DIHE)=3.821 E(IMPR)=5.716 E(VDW )=57.972 E(ELEC)=126.982 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=4.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18107.898 E(kin)=1278.082 temperature=75.052 | | Etotal =-19385.980 grad(E)=13.635 E(BOND)=954.811 E(ANGL)=523.297 | | E(DIHE)=2860.312 E(IMPR)=107.188 E(VDW )=1591.569 E(ELEC)=-25508.746 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=80.467 | | 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)=-18104.676 E(kin)=1280.095 temperature=75.170 | | Etotal =-19384.770 grad(E)=13.730 E(BOND)=954.188 E(ANGL)=517.986 | | E(DIHE)=2864.111 E(IMPR)=108.136 E(VDW )=1590.243 E(ELEC)=-25508.464 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=82.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.451 E(kin)=9.839 temperature=0.578 | | Etotal =12.146 grad(E)=0.175 E(BOND)=23.043 E(ANGL)=9.743 | | E(DIHE)=2.746 E(IMPR)=2.938 E(VDW )=26.327 E(ELEC)=26.700 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18002.061 E(kin)=1298.405 temperature=76.246 | | Etotal =-19300.466 grad(E)=13.997 E(BOND)=963.872 E(ANGL)=530.124 | | E(DIHE)=2863.117 E(IMPR)=112.993 E(VDW )=1569.352 E(ELEC)=-25430.569 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=83.876 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.285 E(kin)=28.535 temperature=1.676 | | Etotal =111.834 grad(E)=0.418 E(BOND)=25.141 E(ANGL)=22.290 | | E(DIHE)=3.569 E(IMPR)=6.038 E(VDW )=51.863 E(ELEC)=118.410 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=4.090 | | 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 753563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18081.907 E(kin)=1257.990 temperature=73.872 | | Etotal =-19339.897 grad(E)=14.097 E(BOND)=945.864 E(ANGL)=553.241 | | E(DIHE)=2864.917 E(IMPR)=119.005 E(VDW )=1563.551 E(ELEC)=-25475.999 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=82.518 | | 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)=-18092.355 E(kin)=1274.063 temperature=74.816 | | Etotal =-19366.418 grad(E)=13.764 E(BOND)=953.086 E(ANGL)=527.114 | | E(DIHE)=2862.324 E(IMPR)=111.487 E(VDW )=1573.079 E(ELEC)=-25483.805 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=83.316 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.319 E(kin)=10.049 temperature=0.590 | | Etotal =12.020 grad(E)=0.186 E(BOND)=21.742 E(ANGL)=9.941 | | E(DIHE)=3.159 E(IMPR)=3.512 E(VDW )=10.437 E(ELEC)=17.357 | | E(HARM)=0.000 E(CDIH)=0.956 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18024.635 E(kin)=1292.319 temperature=75.888 | | Etotal =-19316.954 grad(E)=13.939 E(BOND)=961.175 E(ANGL)=529.371 | | E(DIHE)=2862.918 E(IMPR)=112.616 E(VDW )=1570.283 E(ELEC)=-25443.878 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=83.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.388 E(kin)=27.332 temperature=1.605 | | Etotal =101.153 grad(E)=0.387 E(BOND)=24.780 E(ANGL)=19.976 | | E(DIHE)=3.488 E(IMPR)=5.554 E(VDW )=45.246 E(ELEC)=105.463 | | E(HARM)=0.000 E(CDIH)=1.118 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.01057 -0.01562 0.02221 ang. mom. [amu A/ps] :-111432.94561 -55032.55405 31057.85362 kin. ener. [Kcal/mol] : 0.28972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18506.669 E(kin)=833.228 temperature=48.929 | | Etotal =-19339.897 grad(E)=14.097 E(BOND)=945.864 E(ANGL)=553.241 | | E(DIHE)=2864.917 E(IMPR)=119.005 E(VDW )=1563.551 E(ELEC)=-25475.999 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=82.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18953.632 E(kin)=866.860 temperature=50.904 | | Etotal =-19820.492 grad(E)=11.693 E(BOND)=861.909 E(ANGL)=442.693 | | E(DIHE)=2855.222 E(IMPR)=95.721 E(VDW )=1595.138 E(ELEC)=-25758.728 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=80.957 | | 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)=-18783.279 E(kin)=906.534 temperature=53.234 | | Etotal =-19689.814 grad(E)=11.951 E(BOND)=867.644 E(ANGL)=453.064 | | E(DIHE)=2861.947 E(IMPR)=99.023 E(VDW )=1549.398 E(ELEC)=-25608.988 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=82.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.394 E(kin)=31.012 temperature=1.821 | | Etotal =115.760 grad(E)=0.626 E(BOND)=20.337 E(ANGL)=23.979 | | E(DIHE)=4.135 E(IMPR)=6.316 E(VDW )=17.257 E(ELEC)=80.375 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19014.859 E(kin)=859.127 temperature=50.450 | | Etotal =-19873.986 grad(E)=11.023 E(BOND)=874.341 E(ANGL)=414.257 | | E(DIHE)=2860.147 E(IMPR)=93.207 E(VDW )=1695.644 E(ELEC)=-25899.049 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=81.993 | | 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)=-18995.698 E(kin)=858.266 temperature=50.400 | | Etotal =-19853.963 grad(E)=11.290 E(BOND)=856.812 E(ANGL)=422.843 | | E(DIHE)=2860.786 E(IMPR)=90.639 E(VDW )=1664.178 E(ELEC)=-25835.786 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=80.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.611 E(kin)=14.028 temperature=0.824 | | Etotal =16.916 grad(E)=0.289 E(BOND)=12.970 E(ANGL)=10.513 | | E(DIHE)=2.912 E(IMPR)=2.177 E(VDW )=33.773 E(ELEC)=41.562 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.307 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18889.489 E(kin)=882.400 temperature=51.817 | | Etotal =-19771.889 grad(E)=11.620 E(BOND)=862.228 E(ANGL)=437.953 | | E(DIHE)=2861.366 E(IMPR)=94.831 E(VDW )=1606.788 E(ELEC)=-25722.387 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=81.568 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.836 E(kin)=34.084 temperature=2.001 | | Etotal =116.531 grad(E)=0.589 E(BOND)=17.895 E(ANGL)=23.897 | | E(DIHE)=3.623 E(IMPR)=6.316 E(VDW )=63.347 E(ELEC)=130.204 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=2.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19008.747 E(kin)=870.284 temperature=51.105 | | Etotal =-19879.031 grad(E)=10.974 E(BOND)=847.708 E(ANGL)=416.413 | | E(DIHE)=2851.529 E(IMPR)=88.581 E(VDW )=1687.372 E(ELEC)=-25856.363 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=81.099 | | 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)=-19019.903 E(kin)=851.002 temperature=49.973 | | Etotal =-19870.905 grad(E)=11.224 E(BOND)=852.410 E(ANGL)=421.793 | | E(DIHE)=2855.839 E(IMPR)=87.260 E(VDW )=1707.343 E(ELEC)=-25885.187 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=83.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.963 E(kin)=11.757 temperature=0.690 | | Etotal =13.179 grad(E)=0.220 E(BOND)=11.850 E(ANGL)=7.466 | | E(DIHE)=2.341 E(IMPR)=3.309 E(VDW )=8.462 E(ELEC)=15.550 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18932.960 E(kin)=871.934 temperature=51.202 | | Etotal =-19804.894 grad(E)=11.488 E(BOND)=858.955 E(ANGL)=432.567 | | E(DIHE)=2859.524 E(IMPR)=92.308 E(VDW )=1640.306 E(ELEC)=-25776.654 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=82.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.604 E(kin)=32.243 temperature=1.893 | | Etotal =106.253 grad(E)=0.531 E(BOND)=16.785 E(ANGL)=21.385 | | E(DIHE)=4.167 E(IMPR)=6.556 E(VDW )=70.328 E(ELEC)=131.424 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=2.459 | | 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 757194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18972.728 E(kin)=836.856 temperature=49.142 | | Etotal =-19809.583 grad(E)=11.483 E(BOND)=851.010 E(ANGL)=433.563 | | E(DIHE)=2857.627 E(IMPR)=92.771 E(VDW )=1636.261 E(ELEC)=-25770.590 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=82.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18996.544 E(kin)=846.582 temperature=49.713 | | Etotal =-19843.126 grad(E)=11.302 E(BOND)=853.231 E(ANGL)=428.488 | | E(DIHE)=2854.346 E(IMPR)=93.322 E(VDW )=1636.794 E(ELEC)=-25796.260 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=80.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.441 E(kin)=7.650 temperature=0.449 | | Etotal =15.557 grad(E)=0.149 E(BOND)=8.226 E(ANGL)=6.224 | | E(DIHE)=2.159 E(IMPR)=2.352 E(VDW )=19.778 E(ELEC)=26.336 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=1.474 | | 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)=-18948.856 E(kin)=865.596 temperature=50.830 | | Etotal =-19814.452 grad(E)=11.442 E(BOND)=857.524 E(ANGL)=431.547 | | E(DIHE)=2858.229 E(IMPR)=92.561 E(VDW )=1639.428 E(ELEC)=-25781.555 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=81.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.231 E(kin)=30.247 temperature=1.776 | | Etotal =93.818 grad(E)=0.473 E(BOND)=15.309 E(ANGL)=18.863 | | E(DIHE)=4.384 E(IMPR)=5.815 E(VDW )=61.722 E(ELEC)=114.890 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=2.371 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : -0.00773 -0.00078 -0.02156 ang. mom. [amu A/ps] : 42630.49258 1369.13090 37079.68931 kin. ener. [Kcal/mol] : 0.17928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19387.115 E(kin)=422.468 temperature=24.808 | | Etotal =-19809.583 grad(E)=11.483 E(BOND)=851.010 E(ANGL)=433.563 | | E(DIHE)=2857.627 E(IMPR)=92.771 E(VDW )=1636.261 E(ELEC)=-25770.590 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=82.763 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19854.761 E(kin)=445.977 temperature=26.189 | | Etotal =-20300.738 grad(E)=7.944 E(BOND)=752.842 E(ANGL)=334.000 | | E(DIHE)=2851.689 E(IMPR)=65.230 E(VDW )=1672.086 E(ELEC)=-26058.980 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=77.422 | | 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)=-19686.971 E(kin)=482.789 temperature=28.351 | | Etotal =-20169.761 grad(E)=8.658 E(BOND)=767.924 E(ANGL)=353.996 | | E(DIHE)=2854.331 E(IMPR)=75.559 E(VDW )=1618.652 E(ELEC)=-25925.671 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=79.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.391 E(kin)=32.351 temperature=1.900 | | Etotal =115.692 grad(E)=0.701 E(BOND)=18.773 E(ANGL)=20.518 | | E(DIHE)=2.025 E(IMPR)=4.965 E(VDW )=23.396 E(ELEC)=84.581 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19918.290 E(kin)=425.333 temperature=24.977 | | Etotal =-20343.623 grad(E)=7.544 E(BOND)=765.754 E(ANGL)=318.691 | | E(DIHE)=2856.084 E(IMPR)=72.914 E(VDW )=1756.897 E(ELEC)=-26197.469 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=79.174 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19894.008 E(kin)=432.801 temperature=25.415 | | Etotal =-20326.809 grad(E)=7.786 E(BOND)=750.671 E(ANGL)=328.143 | | E(DIHE)=2854.057 E(IMPR)=67.947 E(VDW )=1732.592 E(ELEC)=-26146.175 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=80.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.632 E(kin)=8.193 temperature=0.481 | | Etotal =16.788 grad(E)=0.230 E(BOND)=9.718 E(ANGL)=6.100 | | E(DIHE)=1.338 E(IMPR)=2.231 E(VDW )=28.353 E(ELEC)=41.770 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19790.490 E(kin)=457.795 temperature=26.883 | | Etotal =-20248.285 grad(E)=8.222 E(BOND)=759.298 E(ANGL)=341.069 | | E(DIHE)=2854.194 E(IMPR)=71.753 E(VDW )=1675.622 E(ELEC)=-26035.923 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=80.224 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.945 E(kin)=34.374 temperature=2.019 | | Etotal =114.014 grad(E)=0.680 E(BOND)=17.259 E(ANGL)=19.905 | | E(DIHE)=1.722 E(IMPR)=5.413 E(VDW )=62.619 E(ELEC)=128.860 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.785 | | 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 758950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19913.553 E(kin)=436.450 temperature=25.629 | | Etotal =-20350.003 grad(E)=7.542 E(BOND)=752.501 E(ANGL)=329.292 | | E(DIHE)=2854.865 E(IMPR)=66.430 E(VDW )=1711.704 E(ELEC)=-26148.213 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=78.856 | | 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)=-19915.951 E(kin)=425.506 temperature=24.987 | | Etotal =-20341.456 grad(E)=7.696 E(BOND)=749.912 E(ANGL)=327.174 | | E(DIHE)=2854.951 E(IMPR)=67.568 E(VDW )=1739.383 E(ELEC)=-26163.719 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=78.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.007 E(kin)=6.561 temperature=0.385 | | Etotal =6.657 grad(E)=0.164 E(BOND)=9.588 E(ANGL)=4.944 | | E(DIHE)=2.644 E(IMPR)=1.672 E(VDW )=15.200 E(ELEC)=15.743 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=2.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19832.310 E(kin)=447.032 temperature=26.251 | | Etotal =-20279.342 grad(E)=8.047 E(BOND)=756.169 E(ANGL)=336.438 | | E(DIHE)=2854.446 E(IMPR)=70.358 E(VDW )=1696.876 E(ELEC)=-26078.522 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=79.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.308 E(kin)=32.152 temperature=1.888 | | Etotal =103.005 grad(E)=0.615 E(BOND)=15.773 E(ANGL)=17.753 | | E(DIHE)=2.106 E(IMPR)=4.935 E(VDW )=59.955 E(ELEC)=121.581 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19892.834 E(kin)=413.612 temperature=24.288 | | Etotal =-20306.445 grad(E)=7.960 E(BOND)=755.691 E(ANGL)=343.190 | | E(DIHE)=2852.514 E(IMPR)=68.575 E(VDW )=1691.390 E(ELEC)=-26103.010 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=80.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19905.685 E(kin)=422.874 temperature=24.832 | | Etotal =-20328.558 grad(E)=7.737 E(BOND)=747.917 E(ANGL)=329.652 | | E(DIHE)=2853.434 E(IMPR)=68.549 E(VDW )=1701.068 E(ELEC)=-26113.779 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=79.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.883 E(kin)=4.750 temperature=0.279 | | Etotal =9.020 grad(E)=0.121 E(BOND)=8.779 E(ANGL)=4.423 | | E(DIHE)=1.423 E(IMPR)=2.043 E(VDW )=10.284 E(ELEC)=16.570 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=1.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19850.654 E(kin)=440.992 temperature=25.896 | | Etotal =-20291.646 grad(E)=7.969 E(BOND)=754.106 E(ANGL)=334.741 | | E(DIHE)=2854.193 E(IMPR)=69.906 E(VDW )=1697.924 E(ELEC)=-26087.336 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=79.711 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.955 E(kin)=29.839 temperature=1.752 | | Etotal =91.826 grad(E)=0.553 E(BOND)=14.786 E(ANGL)=15.809 | | E(DIHE)=2.006 E(IMPR)=4.464 E(VDW )=52.208 E(ELEC)=106.715 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22711 -25.06251 25.69238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20306.445 grad(E)=7.960 E(BOND)=755.691 E(ANGL)=343.190 | | E(DIHE)=2852.514 E(IMPR)=68.575 E(VDW )=1691.390 E(ELEC)=-26103.010 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=80.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20314.282 grad(E)=7.714 E(BOND)=752.180 E(ANGL)=339.675 | | E(DIHE)=2852.469 E(IMPR)=67.935 E(VDW )=1691.250 E(ELEC)=-26102.955 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=80.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20373.708 grad(E)=5.644 E(BOND)=724.810 E(ANGL)=313.322 | | E(DIHE)=2852.130 E(IMPR)=63.569 E(VDW )=1690.069 E(ELEC)=-26102.460 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=80.011 | | 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 =-20434.799 grad(E)=4.194 E(BOND)=689.873 E(ANGL)=289.013 | | E(DIHE)=2851.788 E(IMPR)=63.549 E(VDW )=1687.754 E(ELEC)=-26101.252 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=79.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20459.924 grad(E)=5.798 E(BOND)=667.634 E(ANGL)=281.093 | | E(DIHE)=2851.071 E(IMPR)=71.780 E(VDW )=1685.392 E(ELEC)=-26101.421 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=80.078 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20462.313 grad(E)=4.378 E(BOND)=671.120 E(ANGL)=282.452 | | E(DIHE)=2851.207 E(IMPR)=63.896 E(VDW )=1685.896 E(ELEC)=-26101.382 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=80.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20493.477 grad(E)=2.480 E(BOND)=658.224 E(ANGL)=274.593 | | E(DIHE)=2850.726 E(IMPR)=57.707 E(VDW )=1683.218 E(ELEC)=-26102.655 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=80.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-20494.035 grad(E)=2.778 E(BOND)=657.933 E(ANGL)=274.084 | | E(DIHE)=2850.667 E(IMPR)=58.528 E(VDW )=1682.846 E(ELEC)=-26102.851 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=80.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20507.433 grad(E)=2.469 E(BOND)=654.513 E(ANGL)=270.690 | | E(DIHE)=2850.530 E(IMPR)=56.085 E(VDW )=1680.937 E(ELEC)=-26104.871 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=80.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20507.464 grad(E)=2.590 E(BOND)=654.448 E(ANGL)=270.594 | | E(DIHE)=2850.533 E(IMPR)=56.407 E(VDW )=1680.845 E(ELEC)=-26104.973 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=80.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20519.780 grad(E)=2.861 E(BOND)=650.388 E(ANGL)=267.053 | | E(DIHE)=2850.326 E(IMPR)=56.991 E(VDW )=1678.499 E(ELEC)=-26107.591 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20519.818 grad(E)=3.026 E(BOND)=650.276 E(ANGL)=266.920 | | E(DIHE)=2850.316 E(IMPR)=57.497 E(VDW )=1678.368 E(ELEC)=-26107.745 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=80.211 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20536.671 grad(E)=1.825 E(BOND)=647.275 E(ANGL)=264.018 | | E(DIHE)=2849.818 E(IMPR)=53.265 E(VDW )=1675.673 E(ELEC)=-26111.099 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=80.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20539.242 grad(E)=2.289 E(BOND)=647.633 E(ANGL)=263.700 | | E(DIHE)=2849.622 E(IMPR)=54.204 E(VDW )=1674.289 E(ELEC)=-26113.003 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=79.991 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-20552.611 grad(E)=2.131 E(BOND)=645.310 E(ANGL)=260.402 | | E(DIHE)=2849.301 E(IMPR)=54.302 E(VDW )=1671.949 E(ELEC)=-26118.007 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=79.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20553.184 grad(E)=2.608 E(BOND)=645.510 E(ANGL)=260.062 | | E(DIHE)=2849.238 E(IMPR)=55.740 E(VDW )=1671.417 E(ELEC)=-26119.272 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=79.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20567.596 grad(E)=2.506 E(BOND)=647.688 E(ANGL)=257.020 | | E(DIHE)=2849.401 E(IMPR)=54.831 E(VDW )=1668.459 E(ELEC)=-26128.915 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=79.443 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20567.612 grad(E)=2.592 E(BOND)=647.870 E(ANGL)=256.985 | | E(DIHE)=2849.410 E(IMPR)=55.086 E(VDW )=1668.369 E(ELEC)=-26129.248 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=79.435 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20585.066 grad(E)=1.944 E(BOND)=650.178 E(ANGL)=254.993 | | E(DIHE)=2849.480 E(IMPR)=53.659 E(VDW )=1665.494 E(ELEC)=-26142.501 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=79.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-20586.012 grad(E)=2.395 E(BOND)=652.054 E(ANGL)=255.405 | | E(DIHE)=2849.530 E(IMPR)=54.931 E(VDW )=1664.819 E(ELEC)=-26146.370 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=79.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-20594.708 grad(E)=3.844 E(BOND)=655.823 E(ANGL)=256.057 | | E(DIHE)=2849.672 E(IMPR)=59.338 E(VDW )=1662.385 E(ELEC)=-26161.130 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=78.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20596.878 grad(E)=2.553 E(BOND)=653.553 E(ANGL)=255.366 | | E(DIHE)=2849.612 E(IMPR)=54.896 E(VDW )=1663.004 E(ELEC)=-26156.579 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=78.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20606.292 grad(E)=1.956 E(BOND)=656.507 E(ANGL)=255.683 | | E(DIHE)=2849.403 E(IMPR)=53.177 E(VDW )=1661.600 E(ELEC)=-26165.828 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=78.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-20606.465 grad(E)=1.699 E(BOND)=655.817 E(ANGL)=255.479 | | E(DIHE)=2849.423 E(IMPR)=52.660 E(VDW )=1661.731 E(ELEC)=-26164.737 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=78.606 | | 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= 0.0002 ----------------------- | Etotal =-20612.437 grad(E)=1.282 E(BOND)=655.445 E(ANGL)=254.521 | | E(DIHE)=2849.131 E(IMPR)=51.607 E(VDW )=1661.036 E(ELEC)=-26167.513 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=78.609 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20613.629 grad(E)=1.821 E(BOND)=655.977 E(ANGL)=254.359 | | E(DIHE)=2848.949 E(IMPR)=52.403 E(VDW )=1660.625 E(ELEC)=-26169.422 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=78.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-20618.445 grad(E)=2.802 E(BOND)=655.927 E(ANGL)=253.512 | | E(DIHE)=2848.577 E(IMPR)=54.747 E(VDW )=1659.491 E(ELEC)=-26174.370 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=78.693 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20619.024 grad(E)=2.063 E(BOND)=655.683 E(ANGL)=253.550 | | E(DIHE)=2848.663 E(IMPR)=52.881 E(VDW )=1659.737 E(ELEC)=-26173.151 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=78.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20626.871 grad(E)=1.345 E(BOND)=654.578 E(ANGL)=253.124 | | E(DIHE)=2848.456 E(IMPR)=51.545 E(VDW )=1659.151 E(ELEC)=-26177.311 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=78.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20628.915 grad(E)=1.767 E(BOND)=654.832 E(ANGL)=253.677 | | E(DIHE)=2848.323 E(IMPR)=52.580 E(VDW )=1658.833 E(ELEC)=-26180.765 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=78.816 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-20637.861 grad(E)=1.201 E(BOND)=652.152 E(ANGL)=254.050 | | E(DIHE)=2848.247 E(IMPR)=51.410 E(VDW )=1658.921 E(ELEC)=-26186.239 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=78.889 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20638.366 grad(E)=1.469 E(BOND)=652.109 E(ANGL)=254.603 | | E(DIHE)=2848.252 E(IMPR)=51.884 E(VDW )=1659.033 E(ELEC)=-26187.880 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=78.918 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20643.224 grad(E)=2.062 E(BOND)=650.118 E(ANGL)=254.812 | | E(DIHE)=2847.976 E(IMPR)=51.872 E(VDW )=1659.712 E(ELEC)=-26191.629 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=78.939 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20643.558 grad(E)=1.619 E(BOND)=650.152 E(ANGL)=254.568 | | E(DIHE)=2848.016 E(IMPR)=51.194 E(VDW )=1659.544 E(ELEC)=-26190.873 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=78.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20647.378 grad(E)=1.977 E(BOND)=649.418 E(ANGL)=253.793 | | E(DIHE)=2847.922 E(IMPR)=51.720 E(VDW )=1660.261 E(ELEC)=-26194.296 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=78.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20647.665 grad(E)=1.525 E(BOND)=649.400 E(ANGL)=253.818 | | E(DIHE)=2847.937 E(IMPR)=50.867 E(VDW )=1660.090 E(ELEC)=-26193.582 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=78.883 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20653.085 grad(E)=1.083 E(BOND)=649.153 E(ANGL)=252.732 | | E(DIHE)=2848.084 E(IMPR)=50.197 E(VDW )=1660.620 E(ELEC)=-26197.339 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=78.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20654.887 grad(E)=1.532 E(BOND)=649.999 E(ANGL)=252.457 | | E(DIHE)=2848.300 E(IMPR)=50.962 E(VDW )=1661.279 E(ELEC)=-26201.069 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=78.663 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20659.227 grad(E)=2.500 E(BOND)=652.805 E(ANGL)=252.603 | | E(DIHE)=2848.095 E(IMPR)=52.969 E(VDW )=1662.735 E(ELEC)=-26211.436 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=78.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20660.049 grad(E)=1.733 E(BOND)=651.577 E(ANGL)=252.280 | | E(DIHE)=2848.117 E(IMPR)=51.163 E(VDW )=1662.263 E(ELEC)=-26208.489 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=78.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20663.906 grad(E)=1.956 E(BOND)=653.820 E(ANGL)=252.217 | | E(DIHE)=2847.887 E(IMPR)=51.903 E(VDW )=1663.456 E(ELEC)=-26216.280 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=78.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20664.169 grad(E)=1.523 E(BOND)=653.189 E(ANGL)=252.111 | | E(DIHE)=2847.926 E(IMPR)=51.052 E(VDW )=1663.191 E(ELEC)=-26214.712 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=78.379 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20668.750 grad(E)=0.987 E(BOND)=653.693 E(ANGL)=251.268 | | E(DIHE)=2847.815 E(IMPR)=50.419 E(VDW )=1664.031 E(ELEC)=-26219.020 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=78.326 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20669.848 grad(E)=1.292 E(BOND)=654.820 E(ANGL)=251.063 | | E(DIHE)=2847.783 E(IMPR)=51.057 E(VDW )=1664.773 E(ELEC)=-26222.385 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=78.291 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20674.824 grad(E)=1.192 E(BOND)=654.547 E(ANGL)=249.713 | | E(DIHE)=2847.643 E(IMPR)=51.196 E(VDW )=1666.191 E(ELEC)=-26226.802 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=78.250 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-20675.071 grad(E)=1.479 E(BOND)=654.847 E(ANGL)=249.562 | | E(DIHE)=2847.618 E(IMPR)=51.697 E(VDW )=1666.622 E(ELEC)=-26228.021 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=78.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-20676.400 grad(E)=2.546 E(BOND)=655.838 E(ANGL)=249.026 | | E(DIHE)=2847.633 E(IMPR)=54.360 E(VDW )=1668.744 E(ELEC)=-26234.560 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=78.231 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-20678.063 grad(E)=1.316 E(BOND)=655.086 E(ANGL)=249.046 | | E(DIHE)=2847.617 E(IMPR)=51.599 E(VDW )=1667.794 E(ELEC)=-26231.776 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=78.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20681.509 grad(E)=0.874 E(BOND)=654.927 E(ANGL)=248.827 | | E(DIHE)=2847.646 E(IMPR)=50.921 E(VDW )=1668.822 E(ELEC)=-26235.420 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=78.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20682.419 grad(E)=1.164 E(BOND)=655.426 E(ANGL)=249.086 | | E(DIHE)=2847.699 E(IMPR)=51.114 E(VDW )=1669.748 E(ELEC)=-26238.474 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=78.280 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20686.236 grad(E)=1.360 E(BOND)=654.742 E(ANGL)=248.607 | | E(DIHE)=2847.854 E(IMPR)=51.317 E(VDW )=1671.306 E(ELEC)=-26243.023 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=78.414 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20686.291 grad(E)=1.535 E(BOND)=654.753 E(ANGL)=248.618 | | E(DIHE)=2847.881 E(IMPR)=51.597 E(VDW )=1671.529 E(ELEC)=-26243.635 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=78.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20689.205 grad(E)=1.633 E(BOND)=653.911 E(ANGL)=248.290 | | E(DIHE)=2848.090 E(IMPR)=51.750 E(VDW )=1673.359 E(ELEC)=-26247.628 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=78.611 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-20689.394 grad(E)=1.274 E(BOND)=653.945 E(ANGL)=248.261 | | E(DIHE)=2848.045 E(IMPR)=51.214 E(VDW )=1672.978 E(ELEC)=-26246.840 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=78.574 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20692.398 grad(E)=0.818 E(BOND)=652.658 E(ANGL)=247.706 | | E(DIHE)=2848.053 E(IMPR)=50.375 E(VDW )=1673.998 E(ELEC)=-26248.287 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=78.644 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-20693.000 grad(E)=1.062 E(BOND)=652.190 E(ANGL)=247.592 | | E(DIHE)=2848.080 E(IMPR)=50.493 E(VDW )=1674.744 E(ELEC)=-26249.281 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=78.697 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-20695.493 grad(E)=1.115 E(BOND)=651.574 E(ANGL)=247.259 | | E(DIHE)=2847.901 E(IMPR)=50.136 E(VDW )=1676.056 E(ELEC)=-26251.670 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=78.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20695.493 grad(E)=1.106 E(BOND)=651.574 E(ANGL)=247.259 | | E(DIHE)=2847.903 E(IMPR)=50.128 E(VDW )=1676.045 E(ELEC)=-26251.652 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=78.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20697.787 grad(E)=1.061 E(BOND)=652.275 E(ANGL)=247.295 | | E(DIHE)=2847.763 E(IMPR)=49.750 E(VDW )=1677.536 E(ELEC)=-26255.500 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=78.598 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-20697.802 grad(E)=0.979 E(BOND)=652.184 E(ANGL)=247.266 | | E(DIHE)=2847.772 E(IMPR)=49.668 E(VDW )=1677.422 E(ELEC)=-26255.216 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=78.603 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20700.204 grad(E)=0.862 E(BOND)=652.958 E(ANGL)=246.904 | | E(DIHE)=2847.732 E(IMPR)=49.659 E(VDW )=1678.642 E(ELEC)=-26259.002 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=78.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-20700.488 grad(E)=1.186 E(BOND)=653.546 E(ANGL)=246.896 | | E(DIHE)=2847.722 E(IMPR)=50.092 E(VDW )=1679.252 E(ELEC)=-26260.823 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=78.565 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20702.677 grad(E)=1.297 E(BOND)=654.514 E(ANGL)=246.632 | | E(DIHE)=2847.560 E(IMPR)=50.397 E(VDW )=1681.442 E(ELEC)=-26266.049 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=78.588 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-20702.754 grad(E)=1.080 E(BOND)=654.291 E(ANGL)=246.623 | | E(DIHE)=2847.582 E(IMPR)=50.067 E(VDW )=1681.090 E(ELEC)=-26265.233 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=78.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.308 grad(E)=0.700 E(BOND)=654.034 E(ANGL)=245.969 | | E(DIHE)=2847.498 E(IMPR)=49.646 E(VDW )=1682.758 E(ELEC)=-26268.187 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=78.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20705.662 grad(E)=0.907 E(BOND)=654.209 E(ANGL)=245.849 | | E(DIHE)=2847.465 E(IMPR)=49.819 E(VDW )=1683.684 E(ELEC)=-26269.769 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=78.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20707.708 grad(E)=1.095 E(BOND)=654.488 E(ANGL)=245.576 | | E(DIHE)=2847.513 E(IMPR)=49.901 E(VDW )=1685.610 E(ELEC)=-26273.652 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=78.579 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-20707.708 grad(E)=1.101 E(BOND)=654.492 E(ANGL)=245.576 | | E(DIHE)=2847.514 E(IMPR)=49.907 E(VDW )=1685.620 E(ELEC)=-26273.672 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=78.578 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20709.247 grad(E)=1.229 E(BOND)=655.603 E(ANGL)=245.753 | | E(DIHE)=2847.572 E(IMPR)=49.881 E(VDW )=1687.545 E(ELEC)=-26278.246 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=78.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20709.348 grad(E)=0.962 E(BOND)=655.308 E(ANGL)=245.669 | | E(DIHE)=2847.559 E(IMPR)=49.620 E(VDW )=1687.155 E(ELEC)=-26277.339 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=78.498 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20711.192 grad(E)=0.669 E(BOND)=655.812 E(ANGL)=245.648 | | E(DIHE)=2847.541 E(IMPR)=49.227 E(VDW )=1688.292 E(ELEC)=-26280.351 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=78.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-20711.698 grad(E)=0.929 E(BOND)=656.529 E(ANGL)=245.827 | | E(DIHE)=2847.535 E(IMPR)=49.438 E(VDW )=1689.310 E(ELEC)=-26282.955 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=78.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-20713.729 grad(E)=1.127 E(BOND)=656.454 E(ANGL)=245.894 | | E(DIHE)=2847.627 E(IMPR)=49.364 E(VDW )=1691.356 E(ELEC)=-26287.056 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=78.317 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20713.739 grad(E)=1.051 E(BOND)=656.425 E(ANGL)=245.866 | | E(DIHE)=2847.620 E(IMPR)=49.290 E(VDW )=1691.217 E(ELEC)=-26286.786 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=78.321 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20715.216 grad(E)=1.144 E(BOND)=655.751 E(ANGL)=246.052 | | E(DIHE)=2847.685 E(IMPR)=49.303 E(VDW )=1693.258 E(ELEC)=-26289.780 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=78.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20715.338 grad(E)=0.870 E(BOND)=655.818 E(ANGL)=245.956 | | E(DIHE)=2847.669 E(IMPR)=49.011 E(VDW )=1692.807 E(ELEC)=-26289.134 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=78.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20717.010 grad(E)=0.582 E(BOND)=654.974 E(ANGL)=245.623 | | E(DIHE)=2847.519 E(IMPR)=48.988 E(VDW )=1693.981 E(ELEC)=-26290.481 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=78.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-20717.590 grad(E)=0.770 E(BOND)=654.510 E(ANGL)=245.529 | | E(DIHE)=2847.377 E(IMPR)=49.361 E(VDW )=1695.226 E(ELEC)=-26291.861 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=78.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-20719.532 grad(E)=0.737 E(BOND)=654.099 E(ANGL)=245.794 | | E(DIHE)=2847.397 E(IMPR)=49.205 E(VDW )=1697.317 E(ELEC)=-26295.618 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=78.021 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20719.555 grad(E)=0.821 E(BOND)=654.121 E(ANGL)=245.873 | | E(DIHE)=2847.402 E(IMPR)=49.264 E(VDW )=1697.580 E(ELEC)=-26296.079 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=78.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-20720.126 grad(E)=1.630 E(BOND)=654.165 E(ANGL)=246.645 | | E(DIHE)=2847.540 E(IMPR)=50.178 E(VDW )=1700.161 E(ELEC)=-26300.826 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=77.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-20720.705 grad(E)=0.893 E(BOND)=654.009 E(ANGL)=246.235 | | E(DIHE)=2847.477 E(IMPR)=49.237 E(VDW )=1699.076 E(ELEC)=-26298.858 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=77.896 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20722.078 grad(E)=0.668 E(BOND)=653.972 E(ANGL)=246.338 | | E(DIHE)=2847.480 E(IMPR)=49.113 E(VDW )=1700.677 E(ELEC)=-26301.532 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=77.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-20722.133 grad(E)=0.800 E(BOND)=654.033 E(ANGL)=246.407 | | E(DIHE)=2847.485 E(IMPR)=49.229 E(VDW )=1701.070 E(ELEC)=-26302.178 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=77.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20723.564 grad(E)=0.699 E(BOND)=654.125 E(ANGL)=245.802 | | E(DIHE)=2847.456 E(IMPR)=49.240 E(VDW )=1702.693 E(ELEC)=-26304.650 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=77.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20723.664 grad(E)=0.897 E(BOND)=654.248 E(ANGL)=245.657 | | E(DIHE)=2847.450 E(IMPR)=49.461 E(VDW )=1703.263 E(ELEC)=-26305.502 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=77.692 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20725.032 grad(E)=0.911 E(BOND)=654.921 E(ANGL)=244.692 | | E(DIHE)=2847.686 E(IMPR)=49.488 E(VDW )=1705.452 E(ELEC)=-26309.151 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=77.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-20725.048 grad(E)=0.818 E(BOND)=654.827 E(ANGL)=244.765 | | E(DIHE)=2847.662 E(IMPR)=49.395 E(VDW )=1705.237 E(ELEC)=-26308.798 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=77.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.424 grad(E)=0.670 E(BOND)=655.498 E(ANGL)=244.405 | | E(DIHE)=2847.880 E(IMPR)=49.085 E(VDW )=1707.020 E(ELEC)=-26312.221 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=77.685 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-20726.484 grad(E)=0.814 E(BOND)=655.742 E(ANGL)=244.364 | | E(DIHE)=2847.941 E(IMPR)=49.161 E(VDW )=1707.487 E(ELEC)=-26313.100 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=77.691 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-20727.553 grad(E)=0.972 E(BOND)=656.748 E(ANGL)=244.466 | | E(DIHE)=2848.024 E(IMPR)=49.367 E(VDW )=1709.791 E(ELEC)=-26317.773 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=77.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20727.624 grad(E)=0.761 E(BOND)=656.494 E(ANGL)=244.409 | | E(DIHE)=2848.006 E(IMPR)=49.146 E(VDW )=1709.326 E(ELEC)=-26316.842 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=77.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20728.933 grad(E)=0.529 E(BOND)=656.895 E(ANGL)=244.415 | | E(DIHE)=2847.872 E(IMPR)=48.959 E(VDW )=1710.993 E(ELEC)=-26319.890 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=77.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20729.071 grad(E)=0.685 E(BOND)=657.206 E(ANGL)=244.502 | | E(DIHE)=2847.819 E(IMPR)=49.072 E(VDW )=1711.749 E(ELEC)=-26321.247 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=77.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-20730.551 grad(E)=0.563 E(BOND)=657.145 E(ANGL)=244.117 | | E(DIHE)=2847.845 E(IMPR)=48.721 E(VDW )=1713.614 E(ELEC)=-26324.040 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=77.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-20730.674 grad(E)=0.730 E(BOND)=657.272 E(ANGL)=244.072 | | E(DIHE)=2847.862 E(IMPR)=48.732 E(VDW )=1714.345 E(ELEC)=-26325.110 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=77.881 | | 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= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-20731.607 grad(E)=1.295 E(BOND)=656.951 E(ANGL)=243.887 | | E(DIHE)=2847.897 E(IMPR)=49.463 E(VDW )=1717.071 E(ELEC)=-26328.932 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=77.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-20731.805 grad(E)=0.887 E(BOND)=656.951 E(ANGL)=243.881 | | E(DIHE)=2847.883 E(IMPR)=48.953 E(VDW )=1716.256 E(ELEC)=-26327.807 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=77.905 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20733.047 grad(E)=0.649 E(BOND)=656.709 E(ANGL)=244.072 | | E(DIHE)=2847.954 E(IMPR)=48.776 E(VDW )=1718.276 E(ELEC)=-26330.766 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=77.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-20733.059 grad(E)=0.712 E(BOND)=656.712 E(ANGL)=244.114 | | E(DIHE)=2847.963 E(IMPR)=48.821 E(VDW )=1718.499 E(ELEC)=-26331.088 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=77.909 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-20734.174 grad(E)=0.561 E(BOND)=656.455 E(ANGL)=244.169 | | E(DIHE)=2847.975 E(IMPR)=48.679 E(VDW )=1719.962 E(ELEC)=-26333.350 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=77.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-20734.360 grad(E)=0.788 E(BOND)=656.431 E(ANGL)=244.292 | | E(DIHE)=2847.989 E(IMPR)=48.832 E(VDW )=1720.864 E(ELEC)=-26334.721 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=77.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-20734.988 grad(E)=1.160 E(BOND)=656.369 E(ANGL)=244.144 | | E(DIHE)=2847.970 E(IMPR)=49.252 E(VDW )=1723.132 E(ELEC)=-26337.865 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=77.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20735.217 grad(E)=0.715 E(BOND)=656.317 E(ANGL)=244.145 | | E(DIHE)=2847.974 E(IMPR)=48.805 E(VDW )=1722.351 E(ELEC)=-26336.795 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=77.787 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20736.206 grad(E)=0.478 E(BOND)=656.086 E(ANGL)=243.837 | | E(DIHE)=2847.979 E(IMPR)=48.634 E(VDW )=1723.545 E(ELEC)=-26338.190 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=77.720 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-20736.412 grad(E)=0.634 E(BOND)=656.058 E(ANGL)=243.713 | | E(DIHE)=2847.991 E(IMPR)=48.748 E(VDW )=1724.405 E(ELEC)=-26339.177 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=77.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-20737.564 grad(E)=0.528 E(BOND)=655.830 E(ANGL)=243.263 | | E(DIHE)=2847.969 E(IMPR)=48.779 E(VDW )=1726.139 E(ELEC)=-26341.215 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=77.619 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-20737.628 grad(E)=0.656 E(BOND)=655.846 E(ANGL)=243.187 | | E(DIHE)=2847.966 E(IMPR)=48.904 E(VDW )=1726.661 E(ELEC)=-26341.818 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=77.603 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20738.508 grad(E)=0.982 E(BOND)=656.260 E(ANGL)=243.276 | | E(DIHE)=2847.613 E(IMPR)=49.081 E(VDW )=1728.974 E(ELEC)=-26345.442 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=77.593 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-20738.581 grad(E)=0.757 E(BOND)=656.113 E(ANGL)=243.220 | | E(DIHE)=2847.688 E(IMPR)=48.886 E(VDW )=1728.469 E(ELEC)=-26344.660 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=77.595 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20739.570 grad(E)=0.617 E(BOND)=656.748 E(ANGL)=243.643 | | E(DIHE)=2847.366 E(IMPR)=48.603 E(VDW )=1730.248 E(ELEC)=-26348.048 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=77.617 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-20739.572 grad(E)=0.641 E(BOND)=656.783 E(ANGL)=243.666 | | E(DIHE)=2847.354 E(IMPR)=48.612 E(VDW )=1730.320 E(ELEC)=-26348.184 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=77.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20740.541 grad(E)=0.529 E(BOND)=657.096 E(ANGL)=243.667 | | E(DIHE)=2847.260 E(IMPR)=48.627 E(VDW )=1731.650 E(ELEC)=-26350.668 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=77.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20740.676 grad(E)=0.735 E(BOND)=657.365 E(ANGL)=243.736 | | E(DIHE)=2847.213 E(IMPR)=48.829 E(VDW )=1732.373 E(ELEC)=-26351.998 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=77.676 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20741.565 grad(E)=0.774 E(BOND)=657.800 E(ANGL)=243.687 | | E(DIHE)=2847.151 E(IMPR)=48.942 E(VDW )=1734.475 E(ELEC)=-26355.406 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=77.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-20741.600 grad(E)=0.638 E(BOND)=657.693 E(ANGL)=243.671 | | E(DIHE)=2847.160 E(IMPR)=48.812 E(VDW )=1734.128 E(ELEC)=-26354.851 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=77.748 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.556 grad(E)=0.494 E(BOND)=657.674 E(ANGL)=243.521 | | E(DIHE)=2846.969 E(IMPR)=48.762 E(VDW )=1735.464 E(ELEC)=-26356.854 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=77.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-20742.705 grad(E)=0.684 E(BOND)=657.788 E(ANGL)=243.509 | | E(DIHE)=2846.863 E(IMPR)=48.913 E(VDW )=1736.248 E(ELEC)=-26358.012 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=77.865 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-20743.156 grad(E)=1.199 E(BOND)=658.387 E(ANGL)=243.627 | | E(DIHE)=2846.644 E(IMPR)=49.414 E(VDW )=1738.363 E(ELEC)=-26361.771 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=77.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-20743.399 grad(E)=0.712 E(BOND)=658.104 E(ANGL)=243.545 | | E(DIHE)=2846.723 E(IMPR)=48.929 E(VDW )=1737.571 E(ELEC)=-26360.376 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=77.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20744.332 grad(E)=0.477 E(BOND)=658.497 E(ANGL)=243.619 | | E(DIHE)=2846.647 E(IMPR)=48.877 E(VDW )=1738.866 E(ELEC)=-26362.980 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=78.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20744.458 grad(E)=0.620 E(BOND)=658.799 E(ANGL)=243.725 | | E(DIHE)=2846.610 E(IMPR)=49.034 E(VDW )=1739.557 E(ELEC)=-26364.348 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=78.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20745.458 grad(E)=0.495 E(BOND)=658.807 E(ANGL)=243.664 | | E(DIHE)=2846.481 E(IMPR)=49.038 E(VDW )=1741.178 E(ELEC)=-26366.788 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=78.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20745.527 grad(E)=0.625 E(BOND)=658.888 E(ANGL)=243.691 | | E(DIHE)=2846.440 E(IMPR)=49.169 E(VDW )=1741.736 E(ELEC)=-26367.615 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=78.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-20746.197 grad(E)=0.987 E(BOND)=658.259 E(ANGL)=243.572 | | E(DIHE)=2846.476 E(IMPR)=49.272 E(VDW )=1743.941 E(ELEC)=-26369.926 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=78.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-20746.305 grad(E)=0.700 E(BOND)=658.371 E(ANGL)=243.564 | | E(DIHE)=2846.465 E(IMPR)=49.065 E(VDW )=1743.337 E(ELEC)=-26369.300 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=78.088 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20747.084 grad(E)=0.550 E(BOND)=657.867 E(ANGL)=243.498 | | E(DIHE)=2846.511 E(IMPR)=48.765 E(VDW )=1744.995 E(ELEC)=-26370.916 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=78.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-20747.084 grad(E)=0.550 E(BOND)=657.867 E(ANGL)=243.499 | | E(DIHE)=2846.511 E(IMPR)=48.765 E(VDW )=1744.996 E(ELEC)=-26370.917 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=78.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20747.807 grad(E)=0.389 E(BOND)=657.781 E(ANGL)=243.356 | | E(DIHE)=2846.522 E(IMPR)=48.732 E(VDW )=1746.017 E(ELEC)=-26372.298 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=77.969 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-20748.063 grad(E)=0.535 E(BOND)=657.866 E(ANGL)=243.323 | | E(DIHE)=2846.541 E(IMPR)=48.872 E(VDW )=1747.099 E(ELEC)=-26373.742 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=77.910 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-20748.781 grad(E)=0.893 E(BOND)=658.308 E(ANGL)=243.334 | | E(DIHE)=2846.595 E(IMPR)=49.011 E(VDW )=1748.892 E(ELEC)=-26376.829 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=77.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-20748.821 grad(E)=0.719 E(BOND)=658.188 E(ANGL)=243.304 | | E(DIHE)=2846.583 E(IMPR)=48.882 E(VDW )=1748.551 E(ELEC)=-26376.249 | | E(HARM)=0.000 E(CDIH)=4.077 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20749.473 grad(E)=0.658 E(BOND)=658.605 E(ANGL)=243.301 | | E(DIHE)=2846.623 E(IMPR)=48.739 E(VDW )=1749.987 E(ELEC)=-26378.633 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=77.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-20749.486 grad(E)=0.573 E(BOND)=658.537 E(ANGL)=243.289 | | E(DIHE)=2846.617 E(IMPR)=48.697 E(VDW )=1749.809 E(ELEC)=-26378.341 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=77.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20750.131 grad(E)=0.405 E(BOND)=658.553 E(ANGL)=243.004 | | E(DIHE)=2846.658 E(IMPR)=48.593 E(VDW )=1750.579 E(ELEC)=-26379.395 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=77.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-20750.371 grad(E)=0.563 E(BOND)=658.695 E(ANGL)=242.779 | | E(DIHE)=2846.709 E(IMPR)=48.700 E(VDW )=1751.426 E(ELEC)=-26380.534 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=77.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20751.138 grad(E)=0.689 E(BOND)=658.980 E(ANGL)=242.338 | | E(DIHE)=2846.800 E(IMPR)=48.914 E(VDW )=1752.913 E(ELEC)=-26382.883 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=77.754 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-20751.146 grad(E)=0.623 E(BOND)=658.934 E(ANGL)=242.368 | | E(DIHE)=2846.791 E(IMPR)=48.849 E(VDW )=1752.772 E(ELEC)=-26382.663 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=77.754 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20751.815 grad(E)=0.641 E(BOND)=659.468 E(ANGL)=242.333 | | E(DIHE)=2846.846 E(IMPR)=48.942 E(VDW )=1754.148 E(ELEC)=-26385.377 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=77.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20751.828 grad(E)=0.560 E(BOND)=659.385 E(ANGL)=242.325 | | E(DIHE)=2846.838 E(IMPR)=48.873 E(VDW )=1753.981 E(ELEC)=-26385.052 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=77.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20752.499 grad(E)=0.472 E(BOND)=659.717 E(ANGL)=242.517 | | E(DIHE)=2846.933 E(IMPR)=48.743 E(VDW )=1754.956 E(ELEC)=-26387.247 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=77.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-20752.536 grad(E)=0.586 E(BOND)=659.859 E(ANGL)=242.600 | | E(DIHE)=2846.963 E(IMPR)=48.791 E(VDW )=1755.251 E(ELEC)=-26387.904 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=77.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.068 grad(E)=0.697 E(BOND)=660.066 E(ANGL)=242.845 | | E(DIHE)=2846.988 E(IMPR)=48.751 E(VDW )=1756.614 E(ELEC)=-26390.248 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=77.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20753.103 grad(E)=0.546 E(BOND)=659.998 E(ANGL)=242.781 | | E(DIHE)=2846.982 E(IMPR)=48.663 E(VDW )=1756.339 E(ELEC)=-26389.780 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=77.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.787 grad(E)=0.377 E(BOND)=659.729 E(ANGL)=242.732 | | E(DIHE)=2846.924 E(IMPR)=48.541 E(VDW )=1757.294 E(ELEC)=-26390.877 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=77.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20753.920 grad(E)=0.505 E(BOND)=659.648 E(ANGL)=242.767 | | E(DIHE)=2846.890 E(IMPR)=48.598 E(VDW )=1757.946 E(ELEC)=-26391.613 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=77.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20754.592 grad(E)=0.650 E(BOND)=659.240 E(ANGL)=242.632 | | E(DIHE)=2846.845 E(IMPR)=48.618 E(VDW )=1759.266 E(ELEC)=-26393.077 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=77.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-20754.593 grad(E)=0.632 E(BOND)=659.246 E(ANGL)=242.632 | | E(DIHE)=2846.846 E(IMPR)=48.608 E(VDW )=1759.231 E(ELEC)=-26393.038 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=77.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20755.037 grad(E)=0.725 E(BOND)=659.123 E(ANGL)=242.598 | | E(DIHE)=2846.799 E(IMPR)=48.702 E(VDW )=1760.490 E(ELEC)=-26394.669 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=77.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-20755.095 grad(E)=0.517 E(BOND)=659.126 E(ANGL)=242.588 | | E(DIHE)=2846.810 E(IMPR)=48.561 E(VDW )=1760.169 E(ELEC)=-26394.258 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=77.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-20755.597 grad(E)=0.364 E(BOND)=659.084 E(ANGL)=242.616 | | E(DIHE)=2846.777 E(IMPR)=48.540 E(VDW )=1760.761 E(ELEC)=-26395.261 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=77.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-20755.803 grad(E)=0.489 E(BOND)=659.149 E(ANGL)=242.726 | | E(DIHE)=2846.746 E(IMPR)=48.679 E(VDW )=1761.462 E(ELEC)=-26396.430 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=77.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20756.405 grad(E)=0.579 E(BOND)=659.101 E(ANGL)=242.691 | | E(DIHE)=2846.759 E(IMPR)=48.717 E(VDW )=1762.511 E(ELEC)=-26398.054 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=77.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-20756.406 grad(E)=0.550 E(BOND)=659.096 E(ANGL)=242.688 | | E(DIHE)=2846.758 E(IMPR)=48.698 E(VDW )=1762.458 E(ELEC)=-26397.973 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=77.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20756.867 grad(E)=0.675 E(BOND)=659.008 E(ANGL)=242.418 | | E(DIHE)=2846.696 E(IMPR)=48.801 E(VDW )=1763.348 E(ELEC)=-26399.093 | | E(HARM)=0.000 E(CDIH)=4.072 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-20756.895 grad(E)=0.537 E(BOND)=659.004 E(ANGL)=242.455 | | E(DIHE)=2846.707 E(IMPR)=48.705 E(VDW )=1763.177 E(ELEC)=-26398.881 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=77.874 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20757.493 grad(E)=0.363 E(BOND)=658.918 E(ANGL)=242.318 | | E(DIHE)=2846.612 E(IMPR)=48.507 E(VDW )=1763.767 E(ELEC)=-26399.652 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=77.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-20757.561 grad(E)=0.461 E(BOND)=658.936 E(ANGL)=242.293 | | E(DIHE)=2846.570 E(IMPR)=48.518 E(VDW )=1764.049 E(ELEC)=-26400.011 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=77.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-20758.191 grad(E)=0.388 E(BOND)=659.176 E(ANGL)=242.398 | | E(DIHE)=2846.547 E(IMPR)=48.372 E(VDW )=1764.605 E(ELEC)=-26401.379 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=78.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-20758.241 grad(E)=0.499 E(BOND)=659.327 E(ANGL)=242.477 | | E(DIHE)=2846.540 E(IMPR)=48.387 E(VDW )=1764.815 E(ELEC)=-26401.884 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=78.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-20758.484 grad(E)=0.942 E(BOND)=660.085 E(ANGL)=242.532 | | E(DIHE)=2846.517 E(IMPR)=48.753 E(VDW )=1765.546 E(ELEC)=-26404.072 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=78.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-20758.655 grad(E)=0.542 E(BOND)=659.748 E(ANGL)=242.484 | | E(DIHE)=2846.524 E(IMPR)=48.419 E(VDW )=1765.256 E(ELEC)=-26403.218 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=78.088 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20759.195 grad(E)=0.393 E(BOND)=660.109 E(ANGL)=242.444 | | E(DIHE)=2846.503 E(IMPR)=48.326 E(VDW )=1765.668 E(ELEC)=-26404.445 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=78.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20759.250 grad(E)=0.508 E(BOND)=660.318 E(ANGL)=242.460 | | E(DIHE)=2846.494 E(IMPR)=48.372 E(VDW )=1765.852 E(ELEC)=-26404.982 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=78.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-20759.726 grad(E)=0.592 E(BOND)=660.352 E(ANGL)=242.418 | | E(DIHE)=2846.456 E(IMPR)=48.374 E(VDW )=1766.295 E(ELEC)=-26405.897 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=78.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-20759.731 grad(E)=0.540 E(BOND)=660.341 E(ANGL)=242.416 | | E(DIHE)=2846.459 E(IMPR)=48.343 E(VDW )=1766.256 E(ELEC)=-26405.818 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=78.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20760.270 grad(E)=0.432 E(BOND)=660.122 E(ANGL)=242.401 | | E(DIHE)=2846.410 E(IMPR)=48.308 E(VDW )=1766.578 E(ELEC)=-26406.349 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=78.255 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20760.278 grad(E)=0.486 E(BOND)=660.108 E(ANGL)=242.409 | | E(DIHE)=2846.404 E(IMPR)=48.338 E(VDW )=1766.624 E(ELEC)=-26406.422 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=78.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20760.745 grad(E)=0.477 E(BOND)=659.975 E(ANGL)=242.531 | | E(DIHE)=2846.384 E(IMPR)=48.304 E(VDW )=1766.858 E(ELEC)=-26407.048 | | E(HARM)=0.000 E(CDIH)=4.001 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-20760.747 grad(E)=0.514 E(BOND)=659.971 E(ANGL)=242.546 | | E(DIHE)=2846.382 E(IMPR)=48.323 E(VDW )=1766.878 E(ELEC)=-26407.101 | | E(HARM)=0.000 E(CDIH)=4.001 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20761.221 grad(E)=0.453 E(BOND)=660.025 E(ANGL)=242.668 | | E(DIHE)=2846.394 E(IMPR)=48.318 E(VDW )=1767.043 E(ELEC)=-26407.936 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=78.218 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20761.221 grad(E)=0.457 E(BOND)=660.026 E(ANGL)=242.670 | | E(DIHE)=2846.394 E(IMPR)=48.321 E(VDW )=1767.044 E(ELEC)=-26407.943 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=78.218 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20761.726 grad(E)=0.318 E(BOND)=660.002 E(ANGL)=242.813 | | E(DIHE)=2846.398 E(IMPR)=48.229 E(VDW )=1767.147 E(ELEC)=-26408.569 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=78.187 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20761.819 grad(E)=0.422 E(BOND)=660.060 E(ANGL)=242.953 | | E(DIHE)=2846.403 E(IMPR)=48.271 E(VDW )=1767.218 E(ELEC)=-26408.973 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=78.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20762.339 grad(E)=0.457 E(BOND)=659.571 E(ANGL)=242.870 | | E(DIHE)=2846.442 E(IMPR)=48.329 E(VDW )=1767.423 E(ELEC)=-26409.128 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=78.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-20762.340 grad(E)=0.467 E(BOND)=659.564 E(ANGL)=242.870 | | E(DIHE)=2846.444 E(IMPR)=48.335 E(VDW )=1767.428 E(ELEC)=-26409.131 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=78.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-20762.565 grad(E)=0.799 E(BOND)=659.202 E(ANGL)=242.774 | | E(DIHE)=2846.473 E(IMPR)=48.568 E(VDW )=1767.686 E(ELEC)=-26409.413 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=78.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-20762.672 grad(E)=0.484 E(BOND)=659.303 E(ANGL)=242.791 | | E(DIHE)=2846.461 E(IMPR)=48.349 E(VDW )=1767.590 E(ELEC)=-26409.312 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=78.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20763.116 grad(E)=0.338 E(BOND)=659.234 E(ANGL)=242.782 | | E(DIHE)=2846.479 E(IMPR)=48.235 E(VDW )=1767.783 E(ELEC)=-26409.835 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=78.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-20763.173 grad(E)=0.437 E(BOND)=659.249 E(ANGL)=242.811 | | E(DIHE)=2846.490 E(IMPR)=48.250 E(VDW )=1767.884 E(ELEC)=-26410.099 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=78.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-20763.607 grad(E)=0.482 E(BOND)=659.544 E(ANGL)=242.906 | | E(DIHE)=2846.464 E(IMPR)=48.292 E(VDW )=1768.173 E(ELEC)=-26411.253 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=78.198 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-20763.609 grad(E)=0.514 E(BOND)=659.572 E(ANGL)=242.918 | | E(DIHE)=2846.463 E(IMPR)=48.311 E(VDW )=1768.194 E(ELEC)=-26411.335 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=78.200 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20763.956 grad(E)=0.537 E(BOND)=659.928 E(ANGL)=243.068 | | E(DIHE)=2846.423 E(IMPR)=48.332 E(VDW )=1768.539 E(ELEC)=-26412.520 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=78.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-20763.971 grad(E)=0.439 E(BOND)=659.853 E(ANGL)=243.034 | | E(DIHE)=2846.429 E(IMPR)=48.280 E(VDW )=1768.479 E(ELEC)=-26412.319 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=78.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20764.356 grad(E)=0.306 E(BOND)=659.838 E(ANGL)=242.988 | | E(DIHE)=2846.456 E(IMPR)=48.190 E(VDW )=1768.636 E(ELEC)=-26412.734 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=78.246 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20764.464 grad(E)=0.412 E(BOND)=659.892 E(ANGL)=242.991 | | E(DIHE)=2846.484 E(IMPR)=48.214 E(VDW )=1768.778 E(ELEC)=-26413.096 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=78.265 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-20764.913 grad(E)=0.428 E(BOND)=659.847 E(ANGL)=242.725 | | E(DIHE)=2846.527 E(IMPR)=48.173 E(VDW )=1768.945 E(ELEC)=-26413.441 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=78.279 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-20764.914 grad(E)=0.445 E(BOND)=659.850 E(ANGL)=242.717 | | E(DIHE)=2846.529 E(IMPR)=48.181 E(VDW )=1768.952 E(ELEC)=-26413.455 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=78.280 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-20765.271 grad(E)=0.512 E(BOND)=660.103 E(ANGL)=242.548 | | E(DIHE)=2846.526 E(IMPR)=48.265 E(VDW )=1769.022 E(ELEC)=-26414.058 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=78.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20765.287 grad(E)=0.421 E(BOND)=660.043 E(ANGL)=242.567 | | E(DIHE)=2846.526 E(IMPR)=48.203 E(VDW )=1769.009 E(ELEC)=-26413.955 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=78.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20765.711 grad(E)=0.333 E(BOND)=660.293 E(ANGL)=242.534 | | E(DIHE)=2846.528 E(IMPR)=48.172 E(VDW )=1768.960 E(ELEC)=-26414.517 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=78.267 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-20765.740 grad(E)=0.418 E(BOND)=660.412 E(ANGL)=242.544 | | E(DIHE)=2846.530 E(IMPR)=48.212 E(VDW )=1768.945 E(ELEC)=-26414.706 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=78.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-20765.962 grad(E)=0.710 E(BOND)=660.372 E(ANGL)=242.586 | | E(DIHE)=2846.483 E(IMPR)=48.305 E(VDW )=1768.858 E(ELEC)=-26414.942 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=78.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20766.034 grad(E)=0.462 E(BOND)=660.359 E(ANGL)=242.556 | | E(DIHE)=2846.498 E(IMPR)=48.179 E(VDW )=1768.885 E(ELEC)=-26414.865 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=78.261 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20766.373 grad(E)=0.331 E(BOND)=660.104 E(ANGL)=242.458 | | E(DIHE)=2846.488 E(IMPR)=48.098 E(VDW )=1768.786 E(ELEC)=-26414.700 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=78.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20766.381 grad(E)=0.379 E(BOND)=660.071 E(ANGL)=242.449 | | E(DIHE)=2846.487 E(IMPR)=48.112 E(VDW )=1768.769 E(ELEC)=-26414.670 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=78.255 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20766.704 grad(E)=0.306 E(BOND)=659.805 E(ANGL)=242.242 | | E(DIHE)=2846.508 E(IMPR)=48.117 E(VDW )=1768.632 E(ELEC)=-26414.375 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=78.239 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-20766.777 grad(E)=0.440 E(BOND)=659.657 E(ANGL)=242.121 | | E(DIHE)=2846.526 E(IMPR)=48.193 E(VDW )=1768.533 E(ELEC)=-26414.151 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=78.227 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20766.998 grad(E)=0.639 E(BOND)=659.558 E(ANGL)=242.012 | | E(DIHE)=2846.505 E(IMPR)=48.335 E(VDW )=1768.286 E(ELEC)=-26413.981 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=78.193 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20767.052 grad(E)=0.427 E(BOND)=659.570 E(ANGL)=242.032 | | E(DIHE)=2846.511 E(IMPR)=48.204 E(VDW )=1768.360 E(ELEC)=-26414.034 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.783 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.024 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.269 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.279 E(NOE)= 3.900 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.359 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.219 E(NOE)= 2.391 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.943 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.728 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.783 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.131 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.024 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.271 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.161 E(NOE)= 1.298 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.970 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.819 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.453 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.183 E(NOE)= 1.667 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.702 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.152 E(NOE)= 1.163 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.350 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.180 E(NOE)= 1.614 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.269 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.279 E(NOE)= 3.900 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.784 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.144 E(NOE)= 1.038 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.248 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.223 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.183 E(NOE)= 1.674 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.806 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.724 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.174 E(NOE)= 1.506 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.718 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.148 E(NOE)= 1.094 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.579 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.471 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.662 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.408 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.629 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.149 E(NOE)= 1.115 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.379 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.169 E(NOE)= 1.433 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.184 E(NOE)= 1.698 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.521 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.201 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.161 E(NOE)= 1.290 ========== spectrum 1 restraint 971 ========== set-i-atoms 59 PHE HE1 59 PHE HE2 set-j-atoms 118 THR HB R= 7.077 NOE= 0.00 (- 0.00/+ 6.97) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.359 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.219 E(NOE)= 2.391 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.259 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.159 E(NOE)= 1.259 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 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 $RMS_NOE set to 0.326410E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.603 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.603238 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.405 1.458 -0.053 0.707 250.000 ( 39 C | 40 N ) 1.274 1.329 -0.055 0.766 250.000 ( 72 C | 73 N ) 1.273 1.329 -0.056 0.777 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186528E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 102.195 108.051 -5.856 0.522 50.000 ( 17 HA | 17 CA | 17 C ) 103.667 108.991 -5.325 0.432 50.000 ( 18 N | 18 CA | 18 C ) 106.055 111.140 -5.084 1.969 250.000 ( 30 CA | 30 CB | 30 HB2 ) 104.249 109.283 -5.035 0.386 50.000 ( 31 HN | 31 N | 31 CA ) 113.818 119.237 -5.419 0.447 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.941 109.283 -5.342 0.435 50.000 ( 30 C | 31 N | 31 HN ) 124.746 119.249 5.497 0.460 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.446 108.724 -6.278 0.600 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.408 108.693 5.715 0.497 50.000 ( 40 N | 40 CA | 40 C ) 105.302 111.140 -5.838 2.595 250.000 ( 42 HB | 42 CB | 42 CG1 ) 102.964 108.128 -5.164 0.406 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.412 108.128 6.284 0.601 50.000 ( 74 N | 74 CA | 74 HA ) 115.338 108.051 7.287 0.809 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.547 108.724 -10.176 1.577 50.000 ( 80 HN | 80 N | 80 CA ) 113.316 119.237 -5.921 0.534 50.000 ( 97 HN | 97 N | 97 CA ) 113.298 119.237 -5.939 0.537 50.000 ( 100 N | 100 CA | 100 HA ) 101.309 108.051 -6.742 0.692 50.000 ( 105 CA | 105 CB | 105 HB1 ) 114.701 109.283 5.417 0.447 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.275 109.283 -6.008 0.550 50.000 ( 121 N | 121 CA | 121 CB ) 105.278 110.476 -5.199 2.058 250.000 ( 121 CA | 121 CB | 121 HB1 ) 101.730 109.283 -7.553 0.869 50.000 ( 121 CA | 121 CB | 121 CG ) 119.273 114.059 5.215 2.071 250.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 120.038 125.190 -5.152 0.404 50.000 ( 123 HN | 123 N | 123 CA ) 113.651 119.237 -5.586 0.475 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.083 109.283 -5.200 0.412 50.000 ( 123 CB | 123 CG | 123 HG ) 100.992 109.249 -8.257 1.038 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.077 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07710 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 26 CA | 26 C | 27 N | 27 CA ) 174.556 180.000 5.444 0.903 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.538 180.000 -6.462 1.272 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.014 180.000 -6.986 1.487 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.579 180.000 -5.421 0.895 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.872 180.000 -6.128 1.144 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.049 180.000 -5.951 1.079 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.767 180.000 5.233 0.834 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.840 180.000 -5.160 0.811 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.199 180.000 5.801 1.025 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.052 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.05211 (real) X-PLOR> evaluate ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5713 SELRPN: 1960 atoms have been selected out of 5713 SELRPN: 1960 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11259 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20926.152 grad(E)=2.666 E(BOND)=659.570 E(ANGL)=129.396 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1768.360 E(ELEC)=-26414.034 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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 761576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3216 ----------------------- | Etotal =10569.450 grad(E)=127.994 E(BOND)=11112.177 E(ANGL)=21047.634 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=2316.744 E(ELEC)=-26837.660 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-20926.230 grad(E)=2.667 E(BOND)=660.054 E(ANGL)=129.691 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1768.258 E(ELEC)=-26414.788 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-20926.361 grad(E)=2.666 E(BOND)=660.085 E(ANGL)=129.608 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1768.054 E(ELEC)=-26414.662 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-20926.476 grad(E)=2.672 E(BOND)=660.268 E(ANGL)=129.464 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1767.623 E(ELEC)=-26414.387 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20926.912 grad(E)=2.669 E(BOND)=660.082 E(ANGL)=129.375 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1767.093 E(ELEC)=-26414.016 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 7 ------ stepsize= 0.0019 ----------------------- | Etotal =-20927.531 grad(E)=2.667 E(BOND)=659.896 E(ANGL)=129.186 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1765.590 E(ELEC)=-26412.758 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 8 ------ stepsize= 0.0025 ----------------------- | Etotal =-20926.269 grad(E)=2.836 E(BOND)=663.650 E(ANGL)=134.134 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1764.688 E(ELEC)=-26419.297 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-20927.631 grad(E)=2.669 E(BOND)=660.603 E(ANGL)=129.972 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1765.388 E(ELEC)=-26414.149 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-20927.788 grad(E)=2.666 E(BOND)=660.105 E(ANGL)=129.773 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1765.094 E(ELEC)=-26413.314 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-20927.868 grad(E)=2.667 E(BOND)=659.514 E(ANGL)=129.529 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1764.692 E(ELEC)=-26412.158 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 12 ------ stepsize= 0.0009 ----------------------- | Etotal =-20928.151 grad(E)=2.667 E(BOND)=659.206 E(ANGL)=129.297 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1764.144 E(ELEC)=-26411.354 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 13 ------ stepsize= 0.0028 ----------------------- | Etotal =-20928.508 grad(E)=2.682 E(BOND)=658.572 E(ANGL)=128.703 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1762.608 E(ELEC)=-26408.946 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-20928.636 grad(E)=2.705 E(BOND)=662.138 E(ANGL)=131.503 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1760.828 E(ELEC)=-26413.660 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-20928.864 grad(E)=2.673 E(BOND)=660.475 E(ANGL)=130.089 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1761.593 E(ELEC)=-26411.576 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-20929.074 grad(E)=2.665 E(BOND)=659.889 E(ANGL)=129.545 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1761.021 E(ELEC)=-26410.084 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20929.082 grad(E)=2.665 E(BOND)=659.781 E(ANGL)=129.424 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1760.888 E(ELEC)=-26409.729 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20929.158 grad(E)=2.665 E(BOND)=659.617 E(ANGL)=129.364 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1760.745 E(ELEC)=-26409.439 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 19 ------ stepsize= 0.0039 ----------------------- | Etotal =-20929.431 grad(E)=2.687 E(BOND)=658.473 E(ANGL)=129.074 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1759.694 E(ELEC)=-26407.228 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-20929.923 grad(E)=2.670 E(BOND)=658.735 E(ANGL)=129.499 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1758.507 E(ELEC)=-26407.219 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20930.023 grad(E)=2.670 E(BOND)=659.005 E(ANGL)=129.895 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1757.722 E(ELEC)=-26407.201 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20930.209 grad(E)=2.666 E(BOND)=658.858 E(ANGL)=129.345 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1757.073 E(ELEC)=-26406.040 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20930.211 grad(E)=2.667 E(BOND)=658.856 E(ANGL)=129.284 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1756.998 E(ELEC)=-26405.904 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-20930.328 grad(E)=2.666 E(BOND)=659.785 E(ANGL)=129.621 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1756.750 E(ELEC)=-26407.039 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-20930.355 grad(E)=2.670 E(BOND)=660.526 E(ANGL)=129.901 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1756.564 E(ELEC)=-26407.901 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-20930.509 grad(E)=2.669 E(BOND)=660.378 E(ANGL)=129.223 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1755.963 E(ELEC)=-26406.628 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20930.509 grad(E)=2.670 E(BOND)=660.372 E(ANGL)=129.185 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1755.925 E(ELEC)=-26406.546 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20930.764 grad(E)=2.667 E(BOND)=660.372 E(ANGL)=129.117 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1755.174 E(ELEC)=-26405.981 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-20930.953 grad(E)=2.673 E(BOND)=660.569 E(ANGL)=129.028 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1753.795 E(ELEC)=-26404.900 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 30 ------ stepsize= 0.0011 ----------------------- | Etotal =-20931.302 grad(E)=2.672 E(BOND)=660.468 E(ANGL)=130.570 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1751.948 E(ELEC)=-26404.843 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-20931.319 grad(E)=2.669 E(BOND)=660.437 E(ANGL)=130.281 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1752.266 E(ELEC)=-26404.857 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-20931.091 grad(E)=2.702 E(BOND)=655.383 E(ANGL)=127.317 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1751.260 E(ELEC)=-26395.606 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20931.388 grad(E)=2.666 E(BOND)=658.753 E(ANGL)=129.211 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1751.936 E(ELEC)=-26401.843 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-20931.434 grad(E)=2.665 E(BOND)=658.674 E(ANGL)=129.202 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1751.817 E(ELEC)=-26401.681 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 35 ------ stepsize= 0.0027 ----------------------- | Etotal =-20931.786 grad(E)=2.666 E(BOND)=657.996 E(ANGL)=129.125 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1750.757 E(ELEC)=-26400.218 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 36 ------ stepsize= 0.0068 ----------------------- | Etotal =-20932.159 grad(E)=2.680 E(BOND)=656.582 E(ANGL)=129.020 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1748.153 E(ELEC)=-26396.468 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-20931.657 grad(E)=2.760 E(BOND)=660.881 E(ANGL)=132.759 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1744.865 E(ELEC)=-26400.717 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-20932.450 grad(E)=2.671 E(BOND)=658.052 E(ANGL)=130.138 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1746.885 E(ELEC)=-26398.080 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20932.617 grad(E)=2.666 E(BOND)=658.082 E(ANGL)=129.527 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1746.356 E(ELEC)=-26397.136 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-20932.626 grad(E)=2.666 E(BOND)=658.121 E(ANGL)=129.350 | | E(DIHE)=2846.511 E(IMPR)=1.740 E(VDW )=1746.196 E(ELEC)=-26396.848 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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 | ------------------------------------------------------------------------------- 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 5713 X-PLOR> vector do (refx=x) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 761530 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 =-23209.835 grad(E)=2.402 E(BOND)=658.121 E(ANGL)=129.350 | | E(DIHE)=569.302 E(IMPR)=1.740 E(VDW )=1746.196 E(ELEC)=-26396.848 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=78.203 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23219.015 grad(E)=2.047 E(BOND)=654.492 E(ANGL)=129.738 | | E(DIHE)=569.546 E(IMPR)=1.827 E(VDW )=1744.707 E(ELEC)=-26400.594 | | E(HARM)=0.010 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=78.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23240.870 grad(E)=2.367 E(BOND)=650.996 E(ANGL)=137.629 | | E(DIHE)=570.926 E(IMPR)=2.466 E(VDW )=1737.503 E(ELEC)=-26419.655 | | E(HARM)=0.357 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=77.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23271.465 grad(E)=1.926 E(BOND)=643.684 E(ANGL)=154.693 | | E(DIHE)=571.344 E(IMPR)=4.367 E(VDW )=1728.403 E(ELEC)=-26449.639 | | E(HARM)=1.585 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=71.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23271.465 grad(E)=1.928 E(BOND)=643.699 E(ANGL)=154.716 | | E(DIHE)=571.344 E(IMPR)=4.370 E(VDW )=1728.394 E(ELEC)=-26449.669 | | E(HARM)=1.587 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=71.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23297.252 grad(E)=1.627 E(BOND)=641.477 E(ANGL)=160.260 | | E(DIHE)=572.694 E(IMPR)=6.839 E(VDW )=1717.999 E(ELEC)=-26469.062 | | E(HARM)=3.079 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23300.709 grad(E)=2.203 E(BOND)=646.161 E(ANGL)=165.530 | | E(DIHE)=573.473 E(IMPR)=8.474 E(VDW )=1713.077 E(ELEC)=-26479.218 | | E(HARM)=4.186 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=64.993 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23314.896 grad(E)=2.394 E(BOND)=650.329 E(ANGL)=175.836 | | E(DIHE)=574.829 E(IMPR)=14.152 E(VDW )=1698.758 E(ELEC)=-26502.074 | | E(HARM)=8.262 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=60.950 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23320.124 grad(E)=1.497 E(BOND)=642.006 E(ANGL)=170.756 | | E(DIHE)=574.339 E(IMPR)=12.011 E(VDW )=1703.279 E(ELEC)=-26494.318 | | E(HARM)=6.639 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=62.248 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23332.818 grad(E)=1.174 E(BOND)=638.995 E(ANGL)=172.378 | | E(DIHE)=574.858 E(IMPR)=13.764 E(VDW )=1699.644 E(ELEC)=-26503.696 | | E(HARM)=7.901 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=61.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23334.535 grad(E)=1.598 E(BOND)=640.603 E(ANGL)=174.179 | | E(DIHE)=575.145 E(IMPR)=14.763 E(VDW )=1697.860 E(ELEC)=-26508.634 | | E(HARM)=8.666 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=60.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23345.920 grad(E)=1.620 E(BOND)=641.824 E(ANGL)=178.113 | | E(DIHE)=575.989 E(IMPR)=19.390 E(VDW )=1693.942 E(ELEC)=-26527.941 | | E(HARM)=12.229 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=57.603 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23346.441 grad(E)=1.328 E(BOND)=640.151 E(ANGL)=176.859 | | E(DIHE)=575.835 E(IMPR)=18.530 E(VDW )=1694.525 E(ELEC)=-26524.600 | | E(HARM)=11.539 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=58.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23356.674 grad(E)=1.033 E(BOND)=639.574 E(ANGL)=180.819 | | E(DIHE)=576.629 E(IMPR)=22.140 E(VDW )=1691.713 E(ELEC)=-26540.717 | | E(HARM)=14.711 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=56.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23357.400 grad(E)=1.289 E(BOND)=640.868 E(ANGL)=182.869 | | E(DIHE)=576.916 E(IMPR)=23.492 E(VDW )=1690.894 E(ELEC)=-26546.334 | | E(HARM)=15.946 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=55.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23366.520 grad(E)=1.378 E(BOND)=638.364 E(ANGL)=188.729 | | E(DIHE)=577.484 E(IMPR)=26.958 E(VDW )=1690.079 E(ELEC)=-26565.457 | | E(HARM)=19.872 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=55.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23366.715 grad(E)=1.194 E(BOND)=637.841 E(ANGL)=187.736 | | E(DIHE)=577.408 E(IMPR)=26.500 E(VDW )=1690.132 E(ELEC)=-26563.055 | | E(HARM)=19.336 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=55.415 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23374.802 grad(E)=1.062 E(BOND)=635.260 E(ANGL)=190.216 | | E(DIHE)=577.709 E(IMPR)=27.705 E(VDW )=1690.861 E(ELEC)=-26575.865 | | E(HARM)=21.648 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=55.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-23374.812 grad(E)=1.097 E(BOND)=635.325 E(ANGL)=190.368 | | E(DIHE)=577.720 E(IMPR)=27.752 E(VDW )=1690.897 E(ELEC)=-26576.332 | | E(HARM)=21.740 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=55.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23382.013 grad(E)=1.064 E(BOND)=636.789 E(ANGL)=190.754 | | E(DIHE)=578.173 E(IMPR)=29.099 E(VDW )=1689.425 E(ELEC)=-26588.602 | | E(HARM)=24.519 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=55.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23382.035 grad(E)=1.125 E(BOND)=637.130 E(ANGL)=190.858 | | E(DIHE)=578.201 E(IMPR)=29.183 E(VDW )=1689.351 E(ELEC)=-26589.328 | | E(HARM)=24.696 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=55.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23389.249 grad(E)=1.023 E(BOND)=637.911 E(ANGL)=188.817 | | E(DIHE)=578.452 E(IMPR)=30.487 E(VDW )=1687.284 E(ELEC)=-26597.739 | | E(HARM)=28.045 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=55.222 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-23389.250 grad(E)=1.020 E(BOND)=637.896 E(ANGL)=188.818 | | E(DIHE)=578.451 E(IMPR)=30.483 E(VDW )=1687.290 E(ELEC)=-26597.714 | | E(HARM)=28.035 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=55.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23396.527 grad(E)=0.890 E(BOND)=635.743 E(ANGL)=188.752 | | E(DIHE)=578.799 E(IMPR)=30.174 E(VDW )=1685.240 E(ELEC)=-26602.481 | | E(HARM)=30.062 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=55.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-23396.844 grad(E)=1.085 E(BOND)=636.055 E(ANGL)=189.108 | | E(DIHE)=578.893 E(IMPR)=30.119 E(VDW )=1684.780 E(ELEC)=-26603.701 | | E(HARM)=30.637 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=55.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-23401.254 grad(E)=1.388 E(BOND)=636.421 E(ANGL)=190.890 | | E(DIHE)=579.341 E(IMPR)=29.901 E(VDW )=1682.383 E(ELEC)=-26611.880 | | E(HARM)=33.643 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=56.212 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23402.215 grad(E)=0.919 E(BOND)=634.822 E(ANGL)=189.933 | | E(DIHE)=579.203 E(IMPR)=29.938 E(VDW )=1683.024 E(ELEC)=-26609.451 | | E(HARM)=32.685 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=56.060 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-23407.244 grad(E)=0.682 E(BOND)=633.113 E(ANGL)=190.588 | | E(DIHE)=579.634 E(IMPR)=30.554 E(VDW )=1681.670 E(ELEC)=-26615.361 | | E(HARM)=34.914 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=56.160 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-23407.889 grad(E)=0.896 E(BOND)=633.350 E(ANGL)=191.376 | | E(DIHE)=579.861 E(IMPR)=30.898 E(VDW )=1681.049 E(ELEC)=-26618.394 | | E(HARM)=36.132 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=56.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-23411.308 grad(E)=1.159 E(BOND)=633.303 E(ANGL)=194.547 | | E(DIHE)=580.942 E(IMPR)=32.210 E(VDW )=1679.765 E(ELEC)=-26630.141 | | E(HARM)=39.927 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=56.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-23411.841 grad(E)=0.823 E(BOND)=632.332 E(ANGL)=193.403 | | E(DIHE)=580.646 E(IMPR)=31.841 E(VDW )=1680.070 E(ELEC)=-26626.976 | | E(HARM)=38.861 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=56.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23415.985 grad(E)=0.662 E(BOND)=632.361 E(ANGL)=195.820 | | E(DIHE)=581.046 E(IMPR)=32.458 E(VDW )=1679.289 E(ELEC)=-26635.399 | | E(HARM)=40.965 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-23416.174 grad(E)=0.800 E(BOND)=632.846 E(ANGL)=196.664 | | E(DIHE)=581.153 E(IMPR)=32.631 E(VDW )=1679.112 E(ELEC)=-26637.596 | | E(HARM)=41.543 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=55.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23419.556 grad(E)=0.932 E(BOND)=632.896 E(ANGL)=199.831 | | E(DIHE)=581.794 E(IMPR)=33.538 E(VDW )=1678.137 E(ELEC)=-26646.801 | | E(HARM)=44.114 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=55.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-23419.644 grad(E)=0.798 E(BOND)=632.518 E(ANGL)=199.294 | | E(DIHE)=581.705 E(IMPR)=33.407 E(VDW )=1678.256 E(ELEC)=-26645.536 | | E(HARM)=43.746 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=55.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23423.338 grad(E)=0.695 E(BOND)=631.675 E(ANGL)=200.628 | | E(DIHE)=582.092 E(IMPR)=34.314 E(VDW )=1677.029 E(ELEC)=-26651.375 | | E(HARM)=45.947 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=54.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23423.362 grad(E)=0.751 E(BOND)=631.772 E(ANGL)=200.815 | | E(DIHE)=582.127 E(IMPR)=34.398 E(VDW )=1676.931 E(ELEC)=-26651.888 | | E(HARM)=46.150 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=54.716 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23426.379 grad(E)=0.815 E(BOND)=631.936 E(ANGL)=200.391 | | E(DIHE)=582.398 E(IMPR)=35.059 E(VDW )=1675.680 E(ELEC)=-26655.399 | | E(HARM)=47.920 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=53.931 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23426.406 grad(E)=0.745 E(BOND)=631.743 E(ANGL)=200.373 | | E(DIHE)=582.373 E(IMPR)=34.997 E(VDW )=1675.780 E(ELEC)=-26655.094 | | E(HARM)=47.759 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=53.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23429.724 grad(E)=0.628 E(BOND)=630.545 E(ANGL)=199.924 | | E(DIHE)=582.556 E(IMPR)=35.347 E(VDW )=1674.964 E(ELEC)=-26657.464 | | E(HARM)=48.994 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=53.785 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23478.718 grad(E)=0.660 E(BOND)=630.545 E(ANGL)=199.924 | | E(DIHE)=582.556 E(IMPR)=35.347 E(VDW )=1674.964 E(ELEC)=-26657.464 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=53.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-23473.090 grad(E)=2.216 E(BOND)=638.195 E(ANGL)=202.090 | | E(DIHE)=582.669 E(IMPR)=36.198 E(VDW )=1674.612 E(ELEC)=-26662.960 | | E(HARM)=0.091 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=53.720 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23480.294 grad(E)=0.558 E(BOND)=630.282 E(ANGL)=200.234 | | E(DIHE)=582.585 E(IMPR)=35.609 E(VDW )=1674.834 E(ELEC)=-26659.208 | | E(HARM)=0.009 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=53.754 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23481.969 grad(E)=0.422 E(BOND)=630.287 E(ANGL)=200.694 | | E(DIHE)=582.645 E(IMPR)=36.043 E(VDW )=1674.744 E(ELEC)=-26661.906 | | E(HARM)=0.033 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=53.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23482.517 grad(E)=0.605 E(BOND)=630.880 E(ANGL)=201.417 | | E(DIHE)=582.706 E(IMPR)=36.475 E(VDW )=1674.677 E(ELEC)=-26664.528 | | E(HARM)=0.078 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=54.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23484.997 grad(E)=0.590 E(BOND)=630.903 E(ANGL)=202.999 | | E(DIHE)=582.903 E(IMPR)=37.588 E(VDW )=1674.122 E(ELEC)=-26669.673 | | E(HARM)=0.238 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=54.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-23485.032 grad(E)=0.661 E(BOND)=631.064 E(ANGL)=203.285 | | E(DIHE)=582.930 E(IMPR)=37.740 E(VDW )=1674.056 E(ELEC)=-26670.359 | | E(HARM)=0.267 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=54.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23487.561 grad(E)=0.692 E(BOND)=630.353 E(ANGL)=205.377 | | E(DIHE)=583.176 E(IMPR)=39.077 E(VDW )=1672.979 E(ELEC)=-26675.418 | | E(HARM)=0.602 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=54.326 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-23487.561 grad(E)=0.698 E(BOND)=630.359 E(ANGL)=205.399 | | E(DIHE)=583.178 E(IMPR)=39.089 E(VDW )=1672.971 E(ELEC)=-26675.460 | | E(HARM)=0.605 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-23490.262 grad(E)=0.601 E(BOND)=629.985 E(ANGL)=207.733 | | E(DIHE)=583.464 E(IMPR)=40.514 E(VDW )=1671.720 E(ELEC)=-26680.964 | | E(HARM)=1.127 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=54.419 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-23490.275 grad(E)=0.642 E(BOND)=630.068 E(ANGL)=207.938 | | E(DIHE)=583.485 E(IMPR)=40.620 E(VDW )=1671.635 E(ELEC)=-26681.363 | | E(HARM)=1.173 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23492.613 grad(E)=0.643 E(BOND)=630.232 E(ANGL)=209.738 | | E(DIHE)=583.786 E(IMPR)=41.972 E(VDW )=1670.877 E(ELEC)=-26686.737 | | E(HARM)=1.838 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=54.036 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-23492.614 grad(E)=0.656 E(BOND)=630.265 E(ANGL)=209.785 | | E(DIHE)=583.792 E(IMPR)=42.002 E(VDW )=1670.862 E(ELEC)=-26686.851 | | E(HARM)=1.855 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=54.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23495.276 grad(E)=0.545 E(BOND)=630.569 E(ANGL)=211.768 | | E(DIHE)=584.125 E(IMPR)=43.279 E(VDW )=1670.296 E(ELEC)=-26693.248 | | E(HARM)=2.738 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=53.652 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-23495.332 grad(E)=0.624 E(BOND)=630.848 E(ANGL)=212.192 | | E(DIHE)=584.182 E(IMPR)=43.499 E(VDW )=1670.214 E(ELEC)=-26694.325 | | E(HARM)=2.908 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=53.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23497.956 grad(E)=0.659 E(BOND)=631.658 E(ANGL)=213.578 | | E(DIHE)=584.566 E(IMPR)=44.814 E(VDW )=1670.166 E(ELEC)=-26701.780 | | E(HARM)=4.077 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=53.290 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23497.963 grad(E)=0.694 E(BOND)=631.784 E(ANGL)=213.683 | | E(DIHE)=584.587 E(IMPR)=44.887 E(VDW )=1670.167 E(ELEC)=-26702.186 | | E(HARM)=4.148 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=53.275 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23500.778 grad(E)=0.654 E(BOND)=632.129 E(ANGL)=215.206 | | E(DIHE)=585.039 E(IMPR)=46.079 E(VDW )=1670.007 E(ELEC)=-26709.880 | | E(HARM)=5.602 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=53.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23500.794 grad(E)=0.704 E(BOND)=632.283 E(ANGL)=215.370 | | E(DIHE)=585.075 E(IMPR)=46.176 E(VDW )=1670.001 E(ELEC)=-26710.491 | | E(HARM)=5.730 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=53.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23503.729 grad(E)=0.665 E(BOND)=632.041 E(ANGL)=216.659 | | E(DIHE)=585.630 E(IMPR)=47.083 E(VDW )=1669.779 E(ELEC)=-26717.419 | | E(HARM)=7.535 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23503.734 grad(E)=0.692 E(BOND)=632.105 E(ANGL)=216.738 | | E(DIHE)=585.654 E(IMPR)=47.124 E(VDW )=1669.773 E(ELEC)=-26717.719 | | E(HARM)=7.621 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=53.155 | | 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 761559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23506.700 grad(E)=0.682 E(BOND)=631.440 E(ANGL)=216.829 | | E(DIHE)=586.192 E(IMPR)=47.772 E(VDW )=1669.861 E(ELEC)=-26723.102 | | E(HARM)=9.658 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=52.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-23506.705 grad(E)=0.710 E(BOND)=631.491 E(ANGL)=216.856 | | E(DIHE)=586.215 E(IMPR)=47.801 E(VDW )=1669.868 E(ELEC)=-26723.332 | | E(HARM)=9.752 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=52.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23509.220 grad(E)=0.716 E(BOND)=631.374 E(ANGL)=217.968 | | E(DIHE)=586.721 E(IMPR)=48.233 E(VDW )=1669.170 E(ELEC)=-26729.423 | | E(HARM)=12.106 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=52.769 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23509.277 grad(E)=0.621 E(BOND)=631.185 E(ANGL)=217.745 | | E(DIHE)=586.654 E(IMPR)=48.171 E(VDW )=1669.250 E(ELEC)=-26728.628 | | E(HARM)=11.779 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=52.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23511.438 grad(E)=0.528 E(BOND)=630.484 E(ANGL)=217.698 | | E(DIHE)=587.023 E(IMPR)=48.300 E(VDW )=1668.880 E(ELEC)=-26731.571 | | E(HARM)=13.331 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=52.625 | | 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= 0.0001 ----------------------- | Etotal =-23511.456 grad(E)=0.577 E(BOND)=630.529 E(ANGL)=217.738 | | E(DIHE)=587.061 E(IMPR)=48.315 E(VDW )=1668.848 E(ELEC)=-26731.869 | | E(HARM)=13.496 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=52.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-23512.965 grad(E)=0.604 E(BOND)=629.912 E(ANGL)=217.530 | | E(DIHE)=587.291 E(IMPR)=48.205 E(VDW )=1668.489 E(ELEC)=-26733.675 | | E(HARM)=14.906 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=52.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-23513.021 grad(E)=0.502 E(BOND)=629.818 E(ANGL)=217.500 | | E(DIHE)=587.254 E(IMPR)=48.219 E(VDW )=1668.538 E(ELEC)=-26733.387 | | E(HARM)=14.673 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=52.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23514.277 grad(E)=0.429 E(BOND)=629.689 E(ANGL)=217.773 | | E(DIHE)=587.301 E(IMPR)=48.005 E(VDW )=1667.839 E(ELEC)=-26734.788 | | E(HARM)=15.467 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=52.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23514.284 grad(E)=0.461 E(BOND)=629.739 E(ANGL)=217.818 | | E(DIHE)=587.305 E(IMPR)=47.988 E(VDW )=1667.782 E(ELEC)=-26734.908 | | E(HARM)=15.538 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=52.881 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23515.391 grad(E)=0.420 E(BOND)=629.494 E(ANGL)=218.085 | | E(DIHE)=587.368 E(IMPR)=47.751 E(VDW )=1667.191 E(ELEC)=-26735.893 | | E(HARM)=16.109 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-23515.393 grad(E)=0.440 E(BOND)=629.516 E(ANGL)=218.111 | | E(DIHE)=587.372 E(IMPR)=47.739 E(VDW )=1667.161 E(ELEC)=-26735.944 | | E(HARM)=16.140 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=52.939 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23516.359 grad(E)=0.433 E(BOND)=629.328 E(ANGL)=218.214 | | E(DIHE)=587.320 E(IMPR)=47.594 E(VDW )=1666.652 E(ELEC)=-26736.847 | | E(HARM)=16.526 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=53.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23516.360 grad(E)=0.424 E(BOND)=629.318 E(ANGL)=218.206 | | E(DIHE)=587.321 E(IMPR)=47.597 E(VDW )=1666.663 E(ELEC)=-26736.826 | | E(HARM)=16.516 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=53.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23517.198 grad(E)=0.437 E(BOND)=629.315 E(ANGL)=217.937 | | E(DIHE)=587.360 E(IMPR)=47.590 E(VDW )=1666.289 E(ELEC)=-26737.643 | | E(HARM)=16.736 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=53.369 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23517.201 grad(E)=0.415 E(BOND)=629.290 E(ANGL)=217.941 | | E(DIHE)=587.358 E(IMPR)=47.589 E(VDW )=1666.307 E(ELEC)=-26737.600 | | E(HARM)=16.723 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=53.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23517.934 grad(E)=0.406 E(BOND)=629.682 E(ANGL)=217.240 | | E(DIHE)=587.473 E(IMPR)=47.708 E(VDW )=1666.124 E(ELEC)=-26738.108 | | E(HARM)=16.792 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=53.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23517.938 grad(E)=0.381 E(BOND)=629.625 E(ANGL)=217.276 | | E(DIHE)=587.465 E(IMPR)=47.699 E(VDW )=1666.135 E(ELEC)=-26738.074 | | E(HARM)=16.786 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=53.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-23518.625 grad(E)=0.317 E(BOND)=630.102 E(ANGL)=216.607 | | E(DIHE)=587.548 E(IMPR)=47.825 E(VDW )=1665.995 E(ELEC)=-26738.393 | | E(HARM)=16.735 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=53.238 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22683 -25.06301 25.69255 velocity [A/ps] : 0.01814 0.01012 -0.01707 ang. mom. [amu A/ps] : 113444.74919 42210.56942 146505.00030 kin. ener. [Kcal/mol] : 0.24672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22683 -25.06301 25.69255 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21839.515 E(kin)=1695.845 temperature=99.584 | | Etotal =-23535.360 grad(E)=0.370 E(BOND)=630.102 E(ANGL)=216.607 | | E(DIHE)=587.548 E(IMPR)=47.825 E(VDW )=1665.995 E(ELEC)=-26738.393 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=53.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19826.431 E(kin)=1380.766 temperature=81.082 | | Etotal =-21207.197 grad(E)=16.778 E(BOND)=1253.779 E(ANGL)=655.727 | | E(DIHE)=605.394 E(IMPR)=75.608 E(VDW )=1669.824 E(ELEC)=-25952.731 | | E(HARM)=424.832 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20667.845 E(kin)=1373.245 temperature=80.640 | | Etotal =-22041.090 grad(E)=13.040 E(BOND)=969.181 E(ANGL)=511.532 | | E(DIHE)=595.085 E(IMPR)=62.434 E(VDW )=1693.852 E(ELEC)=-26289.193 | | E(HARM)=353.914 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=57.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=642.668 E(kin)=172.080 temperature=10.105 | | Etotal =561.483 grad(E)=2.513 E(BOND)=103.903 E(ANGL)=100.258 | | E(DIHE)=4.822 E(IMPR)=7.784 E(VDW )=33.648 E(ELEC)=289.260 | | E(HARM)=147.137 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20128.891 E(kin)=1726.843 temperature=101.405 | | Etotal =-21855.734 grad(E)=15.462 E(BOND)=989.757 E(ANGL)=619.595 | | E(DIHE)=616.266 E(IMPR)=68.673 E(VDW )=1754.795 E(ELEC)=-26338.179 | | E(HARM)=367.648 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=60.841 | | 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)=-19901.555 E(kin)=1765.876 temperature=103.697 | | Etotal =-21667.431 grad(E)=14.879 E(BOND)=1042.500 E(ANGL)=599.506 | | E(DIHE)=611.192 E(IMPR)=75.374 E(VDW )=1713.113 E(ELEC)=-26176.716 | | E(HARM)=404.435 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=57.644 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.083 E(kin)=148.397 temperature=8.714 | | Etotal =214.327 grad(E)=1.774 E(BOND)=96.355 E(ANGL)=74.741 | | E(DIHE)=3.211 E(IMPR)=2.537 E(VDW )=26.915 E(ELEC)=140.595 | | E(HARM)=29.639 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20284.700 E(kin)=1569.561 temperature=92.169 | | Etotal =-21854.261 grad(E)=13.960 E(BOND)=1005.840 E(ANGL)=555.519 | | E(DIHE)=603.139 E(IMPR)=68.904 E(VDW )=1703.483 E(ELEC)=-26232.954 | | E(HARM)=379.174 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=57.455 | | 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 100 steps ----------------------- | E(kin)+E(total)=603.068 E(kin)=253.685 temperature=14.897 | | Etotal =464.225 grad(E)=2.362 E(BOND)=106.695 E(ANGL)=98.761 | | E(DIHE)=9.036 E(IMPR)=8.682 E(VDW )=31.954 E(ELEC)=234.269 | | E(HARM)=109.096 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20020.768 E(kin)=1753.078 temperature=102.945 | | Etotal =-21773.846 grad(E)=14.080 E(BOND)=1031.660 E(ANGL)=563.143 | | E(DIHE)=617.199 E(IMPR)=70.454 E(VDW )=1759.141 E(ELEC)=-26268.213 | | E(HARM)=388.479 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=57.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20067.849 E(kin)=1685.714 temperature=98.989 | | Etotal =-21753.563 grad(E)=14.518 E(BOND)=1038.655 E(ANGL)=573.984 | | E(DIHE)=619.228 E(IMPR)=65.501 E(VDW )=1751.334 E(ELEC)=-26256.981 | | E(HARM)=391.293 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=58.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.708 E(kin)=100.368 temperature=5.894 | | Etotal =104.325 grad(E)=1.319 E(BOND)=77.553 E(ANGL)=46.158 | | E(DIHE)=1.566 E(IMPR)=2.734 E(VDW )=12.471 E(ELEC)=44.258 | | E(HARM)=16.260 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20212.416 E(kin)=1608.278 temperature=94.442 | | Etotal =-21820.695 grad(E)=14.146 E(BOND)=1016.779 E(ANGL)=561.674 | | E(DIHE)=608.502 E(IMPR)=67.770 E(VDW )=1719.433 E(ELEC)=-26240.963 | | E(HARM)=383.214 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=57.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=503.688 E(kin)=221.946 temperature=13.033 | | Etotal =386.719 grad(E)=2.090 E(BOND)=99.164 E(ANGL)=85.372 | | E(DIHE)=10.620 E(IMPR)=7.437 E(VDW )=35.233 E(ELEC)=193.311 | | E(HARM)=89.752 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20126.730 E(kin)=1684.068 temperature=98.893 | | Etotal =-21810.798 grad(E)=14.543 E(BOND)=1011.070 E(ANGL)=587.089 | | E(DIHE)=607.838 E(IMPR)=66.976 E(VDW )=1700.969 E(ELEC)=-26237.125 | | E(HARM)=386.523 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=61.555 | | 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)=-20079.747 E(kin)=1720.817 temperature=101.051 | | Etotal =-21800.564 grad(E)=14.503 E(BOND)=1015.833 E(ANGL)=573.569 | | E(DIHE)=613.071 E(IMPR)=71.251 E(VDW )=1722.160 E(ELEC)=-26256.338 | | E(HARM)=394.847 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=59.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.131 E(kin)=66.961 temperature=3.932 | | Etotal =64.799 grad(E)=0.669 E(BOND)=63.618 E(ANGL)=24.115 | | E(DIHE)=2.830 E(IMPR)=1.578 E(VDW )=16.069 E(ELEC)=37.672 | | E(HARM)=7.934 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20179.249 E(kin)=1636.413 temperature=96.094 | | Etotal =-21815.662 grad(E)=14.235 E(BOND)=1016.542 E(ANGL)=564.647 | | E(DIHE)=609.644 E(IMPR)=68.640 E(VDW )=1720.115 E(ELEC)=-26244.807 | | E(HARM)=386.122 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=58.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=440.152 E(kin)=201.099 temperature=11.809 | | Etotal =336.585 grad(E)=1.847 E(BOND)=91.581 E(ANGL)=75.088 | | E(DIHE)=9.513 E(IMPR)=6.662 E(VDW )=31.575 E(ELEC)=168.600 | | E(HARM)=77.991 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.22809 -25.06359 25.69395 velocity [A/ps] : 0.03152 0.00073 0.01162 ang. mom. [amu A/ps] : -86270.26493 22352.95808-162427.31442 kin. ener. [Kcal/mol] : 0.38546 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.22809 -25.06359 25.69395 velocity [A/ps] : -0.00866 -0.03100 -0.02513 ang. mom. [amu A/ps] : -77785.98318-246228.05606 -37891.73500 kin. ener. [Kcal/mol] : 0.56924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.22809 -25.06359 25.69395 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18787.269 E(kin)=3410.052 temperature=200.247 | | Etotal =-22197.321 grad(E)=14.161 E(BOND)=1011.070 E(ANGL)=587.089 | | E(DIHE)=607.838 E(IMPR)=66.976 E(VDW )=1700.969 E(ELEC)=-26237.125 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=61.555 | | 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 761439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16301.634 E(kin)=3215.191 temperature=188.804 | | Etotal =-19516.825 grad(E)=22.403 E(BOND)=1717.162 E(ANGL)=1024.403 | | E(DIHE)=624.333 E(IMPR)=82.218 E(VDW )=1687.083 E(ELEC)=-25498.086 | | E(HARM)=774.594 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=61.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17302.864 E(kin)=2997.038 temperature=175.994 | | Etotal =-20299.902 grad(E)=20.235 E(BOND)=1449.858 E(ANGL)=900.032 | | E(DIHE)=616.615 E(IMPR)=75.951 E(VDW )=1741.653 E(ELEC)=-25829.524 | | E(HARM)=675.581 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=62.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=817.934 E(kin)=220.646 temperature=12.957 | | Etotal =694.452 grad(E)=1.759 E(BOND)=133.024 E(ANGL)=110.030 | | E(DIHE)=4.240 E(IMPR)=4.013 E(VDW )=56.007 E(ELEC)=284.912 | | E(HARM)=267.946 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=4.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16545.229 E(kin)=3436.545 temperature=201.803 | | Etotal =-19981.774 grad(E)=22.075 E(BOND)=1577.319 E(ANGL)=1021.952 | | E(DIHE)=626.040 E(IMPR)=92.676 E(VDW )=1792.947 E(ELEC)=-25888.264 | | E(HARM)=722.096 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=64.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16368.050 E(kin)=3453.443 temperature=202.795 | | Etotal =-19821.493 grad(E)=21.813 E(BOND)=1581.343 E(ANGL)=994.741 | | E(DIHE)=627.449 E(IMPR)=87.383 E(VDW )=1740.242 E(ELEC)=-25671.128 | | E(HARM)=747.644 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=63.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.952 E(kin)=113.974 temperature=6.693 | | Etotal =161.959 grad(E)=0.912 E(BOND)=99.699 E(ANGL)=58.934 | | E(DIHE)=1.555 E(IMPR)=3.231 E(VDW )=36.553 E(ELEC)=138.825 | | E(HARM)=18.039 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16835.457 E(kin)=3225.241 temperature=189.394 | | Etotal =-20060.698 grad(E)=21.024 E(BOND)=1515.601 E(ANGL)=947.386 | | E(DIHE)=622.032 E(IMPR)=81.667 E(VDW )=1740.948 E(ELEC)=-25750.326 | | E(HARM)=711.613 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=63.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=747.249 E(kin)=287.948 temperature=16.909 | | Etotal =558.092 grad(E)=1.608 E(BOND)=134.684 E(ANGL)=100.162 | | E(DIHE)=6.288 E(IMPR)=6.778 E(VDW )=47.296 E(ELEC)=237.689 | | E(HARM)=193.283 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16424.255 E(kin)=3314.496 temperature=194.636 | | Etotal =-19738.751 grad(E)=22.050 E(BOND)=1604.091 E(ANGL)=996.745 | | E(DIHE)=630.312 E(IMPR)=80.086 E(VDW )=1746.780 E(ELEC)=-25641.231 | | E(HARM)=779.382 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=61.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16505.434 E(kin)=3382.140 temperature=198.608 | | Etotal =-19887.574 grad(E)=21.569 E(BOND)=1563.098 E(ANGL)=987.279 | | E(DIHE)=630.001 E(IMPR)=83.283 E(VDW )=1741.543 E(ELEC)=-25726.575 | | E(HARM)=765.655 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=60.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.535 E(kin)=98.142 temperature=5.763 | | Etotal =110.128 grad(E)=0.873 E(BOND)=91.968 E(ANGL)=45.027 | | E(DIHE)=2.236 E(IMPR)=4.068 E(VDW )=22.985 E(ELEC)=67.565 | | E(HARM)=22.463 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16725.449 E(kin)=3277.540 temperature=192.466 | | Etotal =-20002.990 grad(E)=21.206 E(BOND)=1531.433 E(ANGL)=960.684 | | E(DIHE)=624.688 E(IMPR)=82.206 E(VDW )=1741.146 E(ELEC)=-25742.409 | | E(HARM)=729.627 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=62.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=630.272 E(kin)=252.897 temperature=14.851 | | Etotal =467.276 grad(E)=1.430 E(BOND)=124.153 E(ANGL)=87.850 | | E(DIHE)=6.492 E(IMPR)=6.060 E(VDW )=40.835 E(ELEC)=198.270 | | E(HARM)=160.383 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16608.282 E(kin)=3625.302 temperature=212.887 | | Etotal =-20233.583 grad(E)=20.133 E(BOND)=1393.238 E(ANGL)=903.021 | | E(DIHE)=614.524 E(IMPR)=79.599 E(VDW )=1780.986 E(ELEC)=-25789.438 | | E(HARM)=728.127 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=51.756 | | 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)=-16467.436 E(kin)=3444.128 temperature=202.248 | | Etotal =-19911.564 grad(E)=21.593 E(BOND)=1555.325 E(ANGL)=977.570 | | E(DIHE)=625.977 E(IMPR)=82.190 E(VDW )=1770.950 E(ELEC)=-25742.406 | | E(HARM)=745.649 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=65.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.442 E(kin)=82.101 temperature=4.821 | | Etotal =118.900 grad(E)=0.708 E(BOND)=92.445 E(ANGL)=38.363 | | E(DIHE)=4.977 E(IMPR)=1.358 E(VDW )=10.074 E(ELEC)=98.521 | | E(HARM)=13.848 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=4.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16660.946 E(kin)=3319.187 temperature=194.911 | | Etotal =-19980.133 grad(E)=21.303 E(BOND)=1537.406 E(ANGL)=964.905 | | E(DIHE)=625.011 E(IMPR)=82.202 E(VDW )=1748.597 E(ELEC)=-25742.408 | | E(HARM)=733.632 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=63.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=558.137 E(kin)=234.214 temperature=13.754 | | Etotal =410.928 grad(E)=1.299 E(BOND)=117.490 E(ANGL)=78.801 | | E(DIHE)=6.173 E(IMPR)=5.292 E(VDW )=37.981 E(ELEC)=178.633 | | E(HARM)=139.241 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=4.432 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23066 -25.06321 25.69175 velocity [A/ps] : -0.01592 -0.01422 -0.00351 ang. mom. [amu A/ps] : 876.81174 76845.65007 52842.74897 kin. ener. [Kcal/mol] : 0.15977 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23066 -25.06321 25.69175 velocity [A/ps] : -0.02762 -0.02704 0.04003 ang. mom. [amu A/ps] :-151761.81921-116755.32326-137774.01282 kin. ener. [Kcal/mol] : 1.05691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23066 -25.06321 25.69175 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15797.123 E(kin)=5164.588 temperature=303.278 | | Etotal =-20961.711 grad(E)=19.689 E(BOND)=1393.238 E(ANGL)=903.021 | | E(DIHE)=614.524 E(IMPR)=79.599 E(VDW )=1780.986 E(ELEC)=-25789.438 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=51.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12642.203 E(kin)=4853.133 temperature=284.988 | | Etotal =-17495.336 grad(E)=28.028 E(BOND)=2331.519 E(ANGL)=1407.280 | | E(DIHE)=637.766 E(IMPR)=111.768 E(VDW )=1660.538 E(ELEC)=-24923.922 | | E(HARM)=1197.472 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=74.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13964.030 E(kin)=4588.227 temperature=269.432 | | Etotal =-18552.256 grad(E)=25.493 E(BOND)=1954.743 E(ANGL)=1254.257 | | E(DIHE)=627.438 E(IMPR)=91.718 E(VDW )=1795.090 E(ELEC)=-25358.488 | | E(HARM)=1004.791 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=68.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1044.481 E(kin)=261.182 temperature=15.337 | | Etotal =911.814 grad(E)=1.775 E(BOND)=171.097 E(ANGL)=134.085 | | E(DIHE)=7.826 E(IMPR)=8.480 E(VDW )=97.167 E(ELEC)=374.701 | | E(HARM)=403.277 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12887.750 E(kin)=5191.155 temperature=304.838 | | Etotal =-18078.905 grad(E)=27.566 E(BOND)=2092.512 E(ANGL)=1427.355 | | E(DIHE)=645.055 E(IMPR)=103.415 E(VDW )=1827.333 E(ELEC)=-25326.947 | | E(HARM)=1074.993 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=64.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12681.808 E(kin)=5159.219 temperature=302.962 | | Etotal =-17841.027 grad(E)=27.288 E(BOND)=2147.179 E(ANGL)=1404.296 | | E(DIHE)=643.056 E(IMPR)=102.928 E(VDW )=1750.932 E(ELEC)=-25068.065 | | E(HARM)=1101.204 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=66.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.345 E(kin)=132.704 temperature=7.793 | | Etotal =187.431 grad(E)=0.975 E(BOND)=133.622 E(ANGL)=71.337 | | E(DIHE)=3.148 E(IMPR)=2.522 E(VDW )=40.152 E(ELEC)=176.610 | | E(HARM)=22.585 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13322.919 E(kin)=4873.723 temperature=286.197 | | Etotal =-18196.641 grad(E)=26.391 E(BOND)=2050.961 E(ANGL)=1329.277 | | E(DIHE)=635.247 E(IMPR)=97.323 E(VDW )=1773.011 E(ELEC)=-25213.276 | | E(HARM)=1052.998 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=67.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=981.112 E(kin)=352.734 temperature=20.713 | | Etotal =748.151 grad(E)=1.690 E(BOND)=181.169 E(ANGL)=131.003 | | E(DIHE)=9.826 E(IMPR)=8.400 E(VDW )=77.552 E(ELEC)=326.929 | | E(HARM)=289.647 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12803.764 E(kin)=4992.462 temperature=293.170 | | Etotal =-17796.226 grad(E)=27.417 E(BOND)=2068.917 E(ANGL)=1435.684 | | E(DIHE)=641.720 E(IMPR)=93.894 E(VDW )=1843.012 E(ELEC)=-25067.531 | | E(HARM)=1108.115 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=70.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12891.862 E(kin)=5089.059 temperature=298.843 | | Etotal =-17980.921 grad(E)=26.995 E(BOND)=2104.426 E(ANGL)=1371.794 | | E(DIHE)=645.949 E(IMPR)=95.777 E(VDW )=1804.219 E(ELEC)=-25183.816 | | E(HARM)=1102.720 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=66.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.570 E(kin)=106.260 temperature=6.240 | | Etotal =121.180 grad(E)=0.872 E(BOND)=118.637 E(ANGL)=69.100 | | E(DIHE)=2.133 E(IMPR)=2.657 E(VDW )=15.872 E(ELEC)=90.152 | | E(HARM)=17.773 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13179.233 E(kin)=4945.501 temperature=290.412 | | Etotal =-18124.735 grad(E)=26.592 E(BOND)=2068.783 E(ANGL)=1343.449 | | E(DIHE)=638.814 E(IMPR)=96.808 E(VDW )=1783.414 E(ELEC)=-25203.456 | | E(HARM)=1069.572 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=67.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=826.902 E(kin)=311.473 temperature=18.291 | | Etotal =623.209 grad(E)=1.496 E(BOND)=164.949 E(ANGL)=115.908 | | E(DIHE)=9.557 E(IMPR)=7.066 E(VDW )=65.650 E(ELEC)=272.318 | | E(HARM)=237.876 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=5.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12948.873 E(kin)=5369.266 temperature=315.297 | | Etotal =-18318.139 grad(E)=25.452 E(BOND)=1900.223 E(ANGL)=1282.473 | | E(DIHE)=638.846 E(IMPR)=90.854 E(VDW )=1774.776 E(ELEC)=-25151.673 | | E(HARM)=1064.409 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=72.113 | | 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)=-12854.758 E(kin)=5141.438 temperature=301.918 | | Etotal =-17996.196 grad(E)=27.002 E(BOND)=2100.639 E(ANGL)=1388.043 | | E(DIHE)=637.810 E(IMPR)=96.491 E(VDW )=1801.935 E(ELEC)=-25201.948 | | E(HARM)=1098.961 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=72.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.876 E(kin)=97.212 temperature=5.709 | | Etotal =115.123 grad(E)=0.791 E(BOND)=136.591 E(ANGL)=55.998 | | E(DIHE)=1.719 E(IMPR)=3.545 E(VDW )=28.049 E(ELEC)=96.800 | | E(HARM)=14.674 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13098.114 E(kin)=4994.486 temperature=293.289 | | Etotal =-18092.600 grad(E)=26.695 E(BOND)=2076.747 E(ANGL)=1354.598 | | E(DIHE)=638.563 E(IMPR)=96.728 E(VDW )=1788.044 E(ELEC)=-25203.079 | | E(HARM)=1076.919 E(CDIH)=10.135 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=730.287 E(kin)=286.919 temperature=16.849 | | Etotal =545.622 grad(E)=1.366 E(BOND)=158.936 E(ANGL)=105.985 | | E(DIHE)=8.333 E(IMPR)=6.372 E(VDW )=59.106 E(ELEC)=240.750 | | E(HARM)=206.529 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=5.324 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23161 -25.06431 25.69320 velocity [A/ps] : 0.00045 0.00509 0.02596 ang. mom. [amu A/ps] : -16274.09536 27167.77211 96566.03155 kin. ener. [Kcal/mol] : 0.23902 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23161 -25.06431 25.69320 velocity [A/ps] : -0.05157 0.05044 -0.01866 ang. mom. [amu A/ps] :-197119.09574 19784.10279 60730.01159 kin. ener. [Kcal/mol] : 1.89515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23161 -25.06431 25.69320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12608.947 E(kin)=6773.601 temperature=397.763 | | Etotal =-19382.548 grad(E)=24.892 E(BOND)=1900.223 E(ANGL)=1282.473 | | E(DIHE)=638.846 E(IMPR)=90.854 E(VDW )=1774.776 E(ELEC)=-25151.673 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=72.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8976.059 E(kin)=6492.146 temperature=381.235 | | Etotal =-15468.205 grad(E)=31.837 E(BOND)=2736.755 E(ANGL)=1826.208 | | E(DIHE)=650.662 E(IMPR)=117.630 E(VDW )=1642.683 E(ELEC)=-24135.928 | | E(HARM)=1588.910 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=92.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10531.909 E(kin)=6209.698 temperature=364.649 | | Etotal =-16741.608 grad(E)=29.528 E(BOND)=2443.744 E(ANGL)=1653.635 | | E(DIHE)=642.532 E(IMPR)=102.368 E(VDW )=1757.348 E(ELEC)=-24702.391 | | E(HARM)=1274.241 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=74.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1204.699 E(kin)=272.518 temperature=16.003 | | Etotal =1069.272 grad(E)=1.599 E(BOND)=174.163 E(ANGL)=136.051 | | E(DIHE)=4.999 E(IMPR)=7.815 E(VDW )=95.079 E(ELEC)=379.615 | | E(HARM)=524.431 E(CDIH)=5.955 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 | ------------------------------------------------------------------------------- NBONDS: found 760623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9266.768 E(kin)=6818.563 temperature=400.403 | | Etotal =-16085.331 grad(E)=31.383 E(BOND)=2669.735 E(ANGL)=1852.375 | | E(DIHE)=644.570 E(IMPR)=112.693 E(VDW )=1832.697 E(ELEC)=-24699.073 | | E(HARM)=1418.197 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=72.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8989.789 E(kin)=6869.794 temperature=403.412 | | Etotal =-15859.584 grad(E)=31.326 E(BOND)=2668.235 E(ANGL)=1804.559 | | E(DIHE)=649.393 E(IMPR)=115.456 E(VDW )=1721.765 E(ELEC)=-24358.646 | | E(HARM)=1453.045 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=72.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.574 E(kin)=137.862 temperature=8.096 | | Etotal =231.363 grad(E)=0.683 E(BOND)=112.022 E(ANGL)=65.342 | | E(DIHE)=3.537 E(IMPR)=6.331 E(VDW )=60.643 E(ELEC)=184.815 | | E(HARM)=42.269 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9760.849 E(kin)=6539.746 temperature=384.031 | | Etotal =-16300.596 grad(E)=30.427 E(BOND)=2555.990 E(ANGL)=1729.097 | | E(DIHE)=645.962 E(IMPR)=108.912 E(VDW )=1739.557 E(ELEC)=-24530.519 | | E(HARM)=1363.643 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=73.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1154.520 E(kin)=394.421 temperature=23.161 | | Etotal =890.465 grad(E)=1.523 E(BOND)=184.499 E(ANGL)=130.707 | | E(DIHE)=5.524 E(IMPR)=9.665 E(VDW )=81.703 E(ELEC)=344.488 | | E(HARM)=382.623 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=9.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9136.510 E(kin)=6726.517 temperature=394.998 | | Etotal =-15863.027 grad(E)=31.322 E(BOND)=2674.238 E(ANGL)=1828.136 | | E(DIHE)=648.791 E(IMPR)=112.006 E(VDW )=1749.945 E(ELEC)=-24467.906 | | E(HARM)=1500.121 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=77.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9274.459 E(kin)=6786.641 temperature=398.529 | | Etotal =-16061.100 grad(E)=30.973 E(BOND)=2615.998 E(ANGL)=1779.730 | | E(DIHE)=650.402 E(IMPR)=106.535 E(VDW )=1773.361 E(ELEC)=-24520.627 | | E(HARM)=1446.480 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=74.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.800 E(kin)=107.296 temperature=6.301 | | Etotal =139.414 grad(E)=0.591 E(BOND)=108.227 E(ANGL)=50.931 | | E(DIHE)=1.881 E(IMPR)=4.668 E(VDW )=33.156 E(ELEC)=82.339 | | E(HARM)=55.704 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=4.579 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9598.719 E(kin)=6622.044 temperature=388.863 | | Etotal =-16220.764 grad(E)=30.609 E(BOND)=2575.993 E(ANGL)=1745.975 | | E(DIHE)=647.442 E(IMPR)=108.120 E(VDW )=1750.825 E(ELEC)=-24527.221 | | E(HARM)=1391.255 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=73.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=971.107 E(kin)=347.988 temperature=20.435 | | Etotal =740.164 grad(E)=1.315 E(BOND)=165.523 E(ANGL)=113.242 | | E(DIHE)=5.090 E(IMPR)=8.414 E(VDW )=71.208 E(ELEC)=285.301 | | E(HARM)=316.480 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=8.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9352.431 E(kin)=7150.201 temperature=419.878 | | Etotal =-16502.632 grad(E)=29.545 E(BOND)=2409.239 E(ANGL)=1690.701 | | E(DIHE)=643.881 E(IMPR)=102.511 E(VDW )=1830.051 E(ELEC)=-24597.395 | | E(HARM)=1345.315 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=57.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9184.878 E(kin)=6857.170 temperature=402.671 | | Etotal =-16042.049 grad(E)=31.031 E(BOND)=2620.729 E(ANGL)=1779.172 | | E(DIHE)=650.501 E(IMPR)=107.658 E(VDW )=1780.000 E(ELEC)=-24539.219 | | E(HARM)=1466.325 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=78.534 | | 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)=65.498 E(kin)=116.122 temperature=6.819 | | Etotal =149.656 grad(E)=0.709 E(BOND)=116.623 E(ANGL)=51.772 | | E(DIHE)=4.475 E(IMPR)=5.305 E(VDW )=41.820 E(ELEC)=98.339 | | E(HARM)=54.768 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=11.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9495.259 E(kin)=6680.826 temperature=392.315 | | Etotal =-16176.085 grad(E)=30.714 E(BOND)=2587.177 E(ANGL)=1754.274 | | E(DIHE)=648.207 E(IMPR)=108.004 E(VDW )=1758.119 E(ELEC)=-24530.221 | | E(HARM)=1410.023 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=74.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=860.506 E(kin)=323.355 temperature=18.988 | | Etotal =649.977 grad(E)=1.206 E(BOND)=155.961 E(ANGL)=102.443 | | E(DIHE)=5.117 E(IMPR)=7.757 E(VDW )=66.331 E(ELEC)=251.976 | | E(HARM)=277.355 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=9.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23470 -25.06211 25.69258 velocity [A/ps] : 0.03386 -0.00489 0.01283 ang. mom. [amu A/ps] : 244556.64833 189015.44571 137611.49896 kin. ener. [Kcal/mol] : 0.45583 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23470 -25.06211 25.69258 velocity [A/ps] : 0.02408 -0.03543 -0.04187 ang. mom. [amu A/ps] : 156502.45435 -57217.28232-210927.89664 kin. ener. [Kcal/mol] : 1.22481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23470 -25.06211 25.69258 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9401.635 E(kin)=8446.311 temperature=495.989 | | Etotal =-17847.947 grad(E)=29.057 E(BOND)=2409.239 E(ANGL)=1690.701 | | E(DIHE)=643.881 E(IMPR)=102.511 E(VDW )=1830.051 E(ELEC)=-24597.395 | | E(HARM)=0.000 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=57.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5239.849 E(kin)=8221.574 temperature=482.792 | | Etotal =-13461.423 grad(E)=35.566 E(BOND)=3291.296 E(ANGL)=2282.853 | | E(DIHE)=654.937 E(IMPR)=133.145 E(VDW )=1617.758 E(ELEC)=-23598.917 | | E(HARM)=2054.694 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=82.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7097.355 E(kin)=7826.292 temperature=459.580 | | Etotal =-14923.646 grad(E)=33.180 E(BOND)=2890.639 E(ANGL)=2032.092 | | E(DIHE)=654.815 E(IMPR)=118.542 E(VDW )=1726.276 E(ELEC)=-24051.373 | | E(HARM)=1610.584 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=80.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1389.367 E(kin)=301.801 temperature=17.723 | | Etotal =1272.098 grad(E)=1.565 E(BOND)=207.250 E(ANGL)=179.087 | | E(DIHE)=3.066 E(IMPR)=15.309 E(VDW )=115.209 E(ELEC)=374.635 | | E(HARM)=684.688 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=9.721 | | 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 759816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5458.970 E(kin)=8542.259 temperature=501.623 | | Etotal =-14001.229 grad(E)=35.241 E(BOND)=3208.960 E(ANGL)=2274.301 | | E(DIHE)=666.821 E(IMPR)=128.664 E(VDW )=1846.560 E(ELEC)=-24002.566 | | E(HARM)=1775.375 E(CDIH)=19.513 E(NCS )=0.000 E(NOE )=81.144 | | 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)=-5257.079 E(kin)=8559.965 temperature=502.663 | | Etotal =-13817.044 grad(E)=35.121 E(BOND)=3156.871 E(ANGL)=2254.172 | | E(DIHE)=669.961 E(IMPR)=140.806 E(VDW )=1711.999 E(ELEC)=-23667.685 | | E(HARM)=1822.350 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=79.788 | | 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)=114.614 E(kin)=95.901 temperature=5.632 | | Etotal =164.760 grad(E)=0.426 E(BOND)=98.288 E(ANGL)=63.065 | | E(DIHE)=4.034 E(IMPR)=5.884 E(VDW )=81.852 E(ELEC)=170.584 | | E(HARM)=86.684 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6177.217 E(kin)=8193.128 temperature=481.121 | | Etotal =-14370.345 grad(E)=34.151 E(BOND)=3023.755 E(ANGL)=2143.132 | | E(DIHE)=662.388 E(IMPR)=129.674 E(VDW )=1719.138 E(ELEC)=-23859.529 | | E(HARM)=1716.467 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=79.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1348.478 E(kin)=429.779 temperature=25.238 | | Etotal =1062.465 grad(E)=1.502 E(BOND)=209.825 E(ANGL)=174.226 | | E(DIHE)=8.378 E(IMPR)=16.075 E(VDW )=100.187 E(ELEC)=348.610 | | E(HARM)=499.367 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=7.034 | | 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 759673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5452.246 E(kin)=8375.941 temperature=491.857 | | Etotal =-13828.187 grad(E)=35.506 E(BOND)=3129.247 E(ANGL)=2282.472 | | E(DIHE)=678.099 E(IMPR)=130.369 E(VDW )=1816.197 E(ELEC)=-23814.934 | | E(HARM)=1855.212 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=78.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.862 E(kin)=8508.927 temperature=499.666 | | Etotal =-14032.789 grad(E)=34.778 E(BOND)=3105.085 E(ANGL)=2213.576 | | E(DIHE)=672.800 E(IMPR)=123.572 E(VDW )=1766.144 E(ELEC)=-23806.572 | | E(HARM)=1794.404 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=81.655 | | 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)=49.568 E(kin)=90.564 temperature=5.318 | | Etotal =103.669 grad(E)=0.538 E(BOND)=101.526 E(ANGL)=64.371 | | E(DIHE)=4.758 E(IMPR)=7.211 E(VDW )=55.688 E(ELEC)=92.744 | | E(HARM)=40.068 E(CDIH)=4.294 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5959.432 E(kin)=8298.394 temperature=487.303 | | Etotal =-14257.826 grad(E)=34.360 E(BOND)=3050.865 E(ANGL)=2166.613 | | E(DIHE)=665.859 E(IMPR)=127.640 E(VDW )=1734.806 E(ELEC)=-23841.877 | | E(HARM)=1742.446 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=80.548 | | 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 150 steps ----------------------- | E(kin)+E(total)=1143.652 E(kin)=384.754 temperature=22.594 | | Etotal =884.001 grad(E)=1.299 E(BOND)=185.085 E(ANGL)=150.733 | | E(DIHE)=8.856 E(IMPR)=14.067 E(VDW )=90.644 E(ELEC)=290.706 | | E(HARM)=410.036 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5609.526 E(kin)=8767.006 temperature=514.821 | | Etotal =-14376.531 grad(E)=33.573 E(BOND)=2931.951 E(ANGL)=2125.257 | | E(DIHE)=667.281 E(IMPR)=132.242 E(VDW )=1835.189 E(ELEC)=-23904.907 | | E(HARM)=1728.187 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=94.248 | | 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)=-5512.869 E(kin)=8549.081 temperature=502.024 | | Etotal =-14061.950 grad(E)=34.662 E(BOND)=3090.143 E(ANGL)=2225.120 | | E(DIHE)=672.836 E(IMPR)=131.928 E(VDW )=1809.431 E(ELEC)=-23918.883 | | E(HARM)=1824.604 E(CDIH)=16.610 E(NCS )=0.000 E(NOE )=86.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.511 E(kin)=78.038 temperature=4.583 | | Etotal =103.450 grad(E)=0.442 E(BOND)=113.565 E(ANGL)=51.193 | | E(DIHE)=2.691 E(IMPR)=7.536 E(VDW )=39.059 E(ELEC)=89.540 | | E(HARM)=51.223 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=6.828 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5847.791 E(kin)=8361.066 temperature=490.983 | | Etotal =-14208.857 grad(E)=34.435 E(BOND)=3060.685 E(ANGL)=2181.240 | | E(DIHE)=667.603 E(IMPR)=128.712 E(VDW )=1753.463 E(ELEC)=-23861.128 | | E(HARM)=1762.986 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=81.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1009.615 E(kin)=352.608 temperature=20.706 | | Etotal =771.986 grad(E)=1.154 E(BOND)=170.898 E(ANGL)=135.415 | | E(DIHE)=8.352 E(IMPR)=12.886 E(VDW )=87.108 E(ELEC)=257.873 | | E(HARM)=357.797 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=6.702 | | 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] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.04502 0.03688 -0.01397 ang. mom. [amu A/ps] : 314352.24416 271676.55989 -78756.45416 kin. ener. [Kcal/mol] : 1.22280 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.04559 0.00660 0.00506 ang. mom. [amu A/ps] : -48084.19522 176690.40726 181214.20053 kin. ener. [Kcal/mol] : 0.73303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 760134 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)=-6248.916 E(kin)=8521.241 temperature=500.389 | | Etotal =-14770.157 grad(E)=33.064 E(BOND)=2931.951 E(ANGL)=2125.257 | | E(DIHE)=2001.842 E(IMPR)=132.242 E(VDW )=1835.189 E(ELEC)=-23904.907 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=94.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5055.903 E(kin)=8310.275 temperature=488.001 | | Etotal =-13366.178 grad(E)=34.827 E(BOND)=3081.612 E(ANGL)=2424.363 | | E(DIHE)=1851.230 E(IMPR)=151.527 E(VDW )=1229.830 E(ELEC)=-22223.875 | | E(HARM)=0.000 E(CDIH)=19.887 E(NCS )=0.000 E(NOE )=99.249 | | 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)=-5675.718 E(kin)=8363.163 temperature=491.106 | | Etotal =-14038.881 grad(E)=34.078 E(BOND)=3018.855 E(ANGL)=2296.700 | | E(DIHE)=1891.169 E(IMPR)=149.593 E(VDW )=1689.739 E(ELEC)=-23190.735 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=88.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=399.445 E(kin)=107.891 temperature=6.336 | | Etotal =420.725 grad(E)=0.482 E(BOND)=87.157 E(ANGL)=80.412 | | E(DIHE)=42.982 E(IMPR)=6.346 E(VDW )=203.741 E(ELEC)=531.099 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4232.097 E(kin)=8436.851 temperature=495.433 | | Etotal =-12668.948 grad(E)=35.643 E(BOND)=3017.152 E(ANGL)=2553.012 | | E(DIHE)=1865.548 E(IMPR)=182.943 E(VDW )=694.578 E(ELEC)=-21098.234 | | E(HARM)=0.000 E(CDIH)=34.269 E(NCS )=0.000 E(NOE )=81.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.302 E(kin)=8418.698 temperature=494.367 | | Etotal =-13028.000 grad(E)=35.054 E(BOND)=3111.323 E(ANGL)=2465.349 | | E(DIHE)=1846.075 E(IMPR)=169.819 E(VDW )=873.990 E(ELEC)=-21607.748 | | E(HARM)=0.000 E(CDIH)=21.973 E(NCS )=0.000 E(NOE )=91.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.994 E(kin)=66.690 temperature=3.916 | | Etotal =227.316 grad(E)=0.290 E(BOND)=73.643 E(ANGL)=43.917 | | E(DIHE)=7.903 E(IMPR)=15.408 E(VDW )=140.841 E(ELEC)=304.977 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5142.510 E(kin)=8390.931 temperature=492.737 | | Etotal =-13533.441 grad(E)=34.566 E(BOND)=3065.089 E(ANGL)=2381.025 | | E(DIHE)=1868.622 E(IMPR)=159.706 E(VDW )=1281.865 E(ELEC)=-22399.241 | | E(HARM)=0.000 E(CDIH)=19.843 E(NCS )=0.000 E(NOE )=89.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=624.381 E(kin)=93.888 temperature=5.513 | | Etotal =608.121 grad(E)=0.629 E(BOND)=92.991 E(ANGL)=106.339 | | E(DIHE)=38.254 E(IMPR)=15.528 E(VDW )=443.886 E(ELEC)=902.220 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=7.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3795.309 E(kin)=8557.891 temperature=502.541 | | Etotal =-12353.201 grad(E)=35.673 E(BOND)=3041.061 E(ANGL)=2644.475 | | E(DIHE)=1872.737 E(IMPR)=184.878 E(VDW )=459.154 E(ELEC)=-20666.908 | | E(HARM)=0.000 E(CDIH)=22.215 E(NCS )=0.000 E(NOE )=89.187 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3948.355 E(kin)=8464.362 temperature=497.049 | | Etotal =-12412.717 grad(E)=35.646 E(BOND)=3167.693 E(ANGL)=2585.891 | | E(DIHE)=1885.598 E(IMPR)=185.742 E(VDW )=602.291 E(ELEC)=-20952.955 | | E(HARM)=0.000 E(CDIH)=20.025 E(NCS )=0.000 E(NOE )=92.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.396 E(kin)=78.857 temperature=4.631 | | Etotal =115.695 grad(E)=0.374 E(BOND)=66.544 E(ANGL)=39.936 | | E(DIHE)=9.961 E(IMPR)=5.775 E(VDW )=94.147 E(ELEC)=152.867 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=6.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4744.458 E(kin)=8415.408 temperature=494.174 | | Etotal =-13159.866 grad(E)=34.926 E(BOND)=3099.290 E(ANGL)=2449.313 | | E(DIHE)=1874.281 E(IMPR)=168.384 E(VDW )=1055.340 E(ELEC)=-21917.146 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=90.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=762.802 E(kin)=95.644 temperature=5.616 | | Etotal =728.093 grad(E)=0.755 E(BOND)=97.880 E(ANGL)=131.898 | | E(DIHE)=32.752 E(IMPR)=17.958 E(VDW )=486.763 E(ELEC)=1007.616 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3693.014 E(kin)=8469.751 temperature=497.365 | | Etotal =-12162.765 grad(E)=36.114 E(BOND)=3139.381 E(ANGL)=2671.855 | | E(DIHE)=1855.576 E(IMPR)=194.940 E(VDW )=568.808 E(ELEC)=-20704.250 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=88.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.262 E(kin)=8501.181 temperature=499.211 | | Etotal =-12212.443 grad(E)=35.941 E(BOND)=3192.749 E(ANGL)=2593.173 | | E(DIHE)=1864.629 E(IMPR)=187.385 E(VDW )=520.450 E(ELEC)=-20687.257 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=95.020 | | 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)=41.190 E(kin)=54.574 temperature=3.205 | | Etotal =56.077 grad(E)=0.234 E(BOND)=53.281 E(ANGL)=38.246 | | E(DIHE)=9.083 E(IMPR)=6.053 E(VDW )=26.928 E(ELEC)=34.271 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=7.900 | | 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)=-4486.159 E(kin)=8436.851 temperature=495.433 | | Etotal =-12923.010 grad(E)=35.180 E(BOND)=3122.655 E(ANGL)=2485.278 | | E(DIHE)=1871.868 E(IMPR)=173.135 E(VDW )=921.618 E(ELEC)=-21609.674 | | E(HARM)=0.000 E(CDIH)=20.280 E(NCS )=0.000 E(NOE )=91.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=798.110 E(kin)=94.788 temperature=5.566 | | Etotal =752.780 grad(E)=0.797 E(BOND)=97.636 E(ANGL)=131.506 | | E(DIHE)=29.027 E(IMPR)=17.853 E(VDW )=481.175 E(ELEC)=1022.437 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3668.223 E(kin)=8458.486 temperature=496.704 | | Etotal =-12126.709 grad(E)=35.810 E(BOND)=3126.111 E(ANGL)=2683.976 | | E(DIHE)=1864.294 E(IMPR)=188.983 E(VDW )=640.019 E(ELEC)=-20727.450 | | E(HARM)=0.000 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=81.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.368 E(kin)=8509.265 temperature=499.686 | | Etotal =-12150.634 grad(E)=36.003 E(BOND)=3204.859 E(ANGL)=2629.331 | | E(DIHE)=1876.483 E(IMPR)=188.690 E(VDW )=572.476 E(ELEC)=-20735.766 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=94.252 | | 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)=35.172 E(kin)=61.396 temperature=3.605 | | Etotal =64.633 grad(E)=0.298 E(BOND)=55.193 E(ANGL)=48.794 | | E(DIHE)=14.129 E(IMPR)=6.192 E(VDW )=31.991 E(ELEC)=44.598 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4317.201 E(kin)=8451.334 temperature=496.284 | | Etotal =-12768.535 grad(E)=35.345 E(BOND)=3139.096 E(ANGL)=2514.089 | | E(DIHE)=1872.791 E(IMPR)=176.246 E(VDW )=851.789 E(ELEC)=-21434.892 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=92.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=789.949 E(kin)=93.706 temperature=5.503 | | Etotal =741.369 grad(E)=0.796 E(BOND)=96.523 E(ANGL)=132.784 | | E(DIHE)=26.784 E(IMPR)=17.360 E(VDW )=452.695 E(ELEC)=979.232 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=7.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3574.589 E(kin)=8592.706 temperature=504.586 | | Etotal =-12167.295 grad(E)=35.561 E(BOND)=3185.119 E(ANGL)=2524.742 | | E(DIHE)=1880.881 E(IMPR)=191.123 E(VDW )=615.740 E(ELEC)=-20691.815 | | E(HARM)=0.000 E(CDIH)=22.634 E(NCS )=0.000 E(NOE )=104.281 | | 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)=-3548.933 E(kin)=8506.033 temperature=499.496 | | Etotal =-12054.965 grad(E)=36.079 E(BOND)=3223.727 E(ANGL)=2576.374 | | E(DIHE)=1885.997 E(IMPR)=183.568 E(VDW )=633.593 E(ELEC)=-20680.688 | | E(HARM)=0.000 E(CDIH)=19.818 E(NCS )=0.000 E(NOE )=102.644 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.387 E(kin)=60.110 temperature=3.530 | | Etotal =55.885 grad(E)=0.264 E(BOND)=68.257 E(ANGL)=45.884 | | E(DIHE)=8.951 E(IMPR)=10.261 E(VDW )=20.136 E(ELEC)=58.283 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4189.156 E(kin)=8460.450 temperature=496.819 | | Etotal =-12649.607 grad(E)=35.467 E(BOND)=3153.201 E(ANGL)=2524.470 | | E(DIHE)=1874.992 E(IMPR)=177.466 E(VDW )=815.423 E(ELEC)=-21309.191 | | E(HARM)=0.000 E(CDIH)=19.996 E(NCS )=0.000 E(NOE )=94.036 | | 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 300 steps ----------------------- | E(kin)+E(total)=776.009 E(kin)=91.297 temperature=5.361 | | Etotal =727.505 grad(E)=0.784 E(BOND)=97.648 E(ANGL)=124.830 | | E(DIHE)=25.207 E(IMPR)=16.617 E(VDW )=421.257 E(ELEC)=937.362 | | E(HARM)=0.000 E(CDIH)=4.735 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 | ------------------------------------------------------------------------------- NBONDS: found 721931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3505.258 E(kin)=8480.128 temperature=497.975 | | Etotal =-11985.386 grad(E)=36.127 E(BOND)=3222.711 E(ANGL)=2569.663 | | E(DIHE)=1853.871 E(IMPR)=202.500 E(VDW )=616.067 E(ELEC)=-20568.010 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=100.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.042 E(kin)=8504.925 temperature=499.431 | | Etotal =-12053.967 grad(E)=36.048 E(BOND)=3201.655 E(ANGL)=2599.348 | | E(DIHE)=1860.914 E(IMPR)=197.597 E(VDW )=634.139 E(ELEC)=-20656.547 | | E(HARM)=0.000 E(CDIH)=18.941 E(NCS )=0.000 E(NOE )=89.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.506 E(kin)=49.904 temperature=2.930 | | Etotal =55.388 grad(E)=0.273 E(BOND)=58.726 E(ANGL)=36.169 | | E(DIHE)=13.593 E(IMPR)=6.340 E(VDW )=35.085 E(ELEC)=83.841 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=9.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4097.711 E(kin)=8466.804 temperature=497.192 | | Etotal =-12564.515 grad(E)=35.550 E(BOND)=3160.123 E(ANGL)=2535.167 | | E(DIHE)=1872.981 E(IMPR)=180.342 E(VDW )=789.525 E(ELEC)=-21215.957 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=93.458 | | 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 350 steps ----------------------- | E(kin)+E(total)=752.610 E(kin)=87.990 temperature=5.167 | | Etotal =705.362 grad(E)=0.761 E(BOND)=94.621 E(ANGL)=119.289 | | E(DIHE)=24.399 E(IMPR)=17.089 E(VDW )=395.356 E(ELEC)=897.935 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=9.034 | | 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 717653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3448.529 E(kin)=8507.220 temperature=499.566 | | Etotal =-11955.749 grad(E)=36.295 E(BOND)=3207.464 E(ANGL)=2613.407 | | E(DIHE)=1850.745 E(IMPR)=200.205 E(VDW )=594.608 E(ELEC)=-20527.914 | | E(HARM)=0.000 E(CDIH)=24.412 E(NCS )=0.000 E(NOE )=81.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3468.768 E(kin)=8508.749 temperature=499.655 | | Etotal =-11977.517 grad(E)=36.107 E(BOND)=3219.023 E(ANGL)=2589.683 | | E(DIHE)=1852.829 E(IMPR)=198.747 E(VDW )=584.971 E(ELEC)=-20532.917 | | E(HARM)=0.000 E(CDIH)=18.029 E(NCS )=0.000 E(NOE )=92.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.964 E(kin)=50.760 temperature=2.981 | | Etotal =50.674 grad(E)=0.165 E(BOND)=54.495 E(ANGL)=28.798 | | E(DIHE)=6.144 E(IMPR)=12.055 E(VDW )=24.910 E(ELEC)=51.776 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=10.880 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4019.093 E(kin)=8472.047 temperature=497.500 | | Etotal =-12491.141 grad(E)=35.620 E(BOND)=3167.486 E(ANGL)=2541.981 | | E(DIHE)=1870.462 E(IMPR)=182.643 E(VDW )=763.956 E(ELEC)=-21130.577 | | E(HARM)=0.000 E(CDIH)=19.619 E(NCS )=0.000 E(NOE )=93.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=734.141 E(kin)=85.376 temperature=5.013 | | Etotal =688.006 grad(E)=0.737 E(BOND)=92.654 E(ANGL)=113.490 | | E(DIHE)=23.875 E(IMPR)=17.628 E(VDW )=376.061 E(ELEC)=869.980 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=9.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3386.696 E(kin)=8524.396 temperature=500.574 | | Etotal =-11911.092 grad(E)=36.259 E(BOND)=3199.331 E(ANGL)=2565.371 | | E(DIHE)=1822.207 E(IMPR)=184.599 E(VDW )=488.419 E(ELEC)=-20296.276 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=109.459 | | 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)=-3391.560 E(kin)=8508.290 temperature=499.628 | | Etotal =-11899.850 grad(E)=36.121 E(BOND)=3217.027 E(ANGL)=2611.298 | | E(DIHE)=1853.516 E(IMPR)=192.406 E(VDW )=525.124 E(ELEC)=-20404.463 | | E(HARM)=0.000 E(CDIH)=17.804 E(NCS )=0.000 E(NOE )=87.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.579 E(kin)=49.726 temperature=2.920 | | Etotal =53.523 grad(E)=0.196 E(BOND)=61.545 E(ANGL)=42.629 | | E(DIHE)=10.070 E(IMPR)=8.727 E(VDW )=34.190 E(ELEC)=75.861 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=8.900 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3949.367 E(kin)=8476.074 temperature=497.737 | | Etotal =-12425.442 grad(E)=35.675 E(BOND)=3172.990 E(ANGL)=2549.683 | | E(DIHE)=1868.579 E(IMPR)=183.727 E(VDW )=737.419 E(ELEC)=-21049.897 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=92.640 | | 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 450 steps ----------------------- | E(kin)+E(total)=719.800 E(kin)=82.967 temperature=4.872 | | Etotal =674.986 grad(E)=0.716 E(BOND)=91.072 E(ANGL)=110.115 | | E(DIHE)=23.373 E(IMPR)=17.149 E(VDW )=362.591 E(ELEC)=851.752 | | E(HARM)=0.000 E(CDIH)=4.585 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 709460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3440.374 E(kin)=8541.450 temperature=501.576 | | Etotal =-11981.824 grad(E)=36.122 E(BOND)=3258.368 E(ANGL)=2590.718 | | E(DIHE)=1831.494 E(IMPR)=194.925 E(VDW )=609.029 E(ELEC)=-20584.509 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=104.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.198 E(kin)=8521.669 temperature=500.414 | | Etotal =-11870.868 grad(E)=36.204 E(BOND)=3207.536 E(ANGL)=2626.125 | | E(DIHE)=1832.444 E(IMPR)=187.960 E(VDW )=571.407 E(ELEC)=-20408.038 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=90.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.629 E(kin)=55.295 temperature=3.247 | | Etotal =73.160 grad(E)=0.178 E(BOND)=62.402 E(ANGL)=51.675 | | E(DIHE)=9.800 E(IMPR)=7.823 E(VDW )=33.888 E(ELEC)=73.197 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=10.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3889.351 E(kin)=8480.634 temperature=498.004 | | Etotal =-12369.984 grad(E)=35.728 E(BOND)=3176.445 E(ANGL)=2557.327 | | E(DIHE)=1864.965 E(IMPR)=184.151 E(VDW )=720.818 E(ELEC)=-20985.711 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=92.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=706.335 E(kin)=81.781 temperature=4.802 | | Etotal =662.013 grad(E)=0.700 E(BOND)=89.227 E(ANGL)=108.193 | | E(DIHE)=24.876 E(IMPR)=16.505 E(VDW )=347.735 E(ELEC)=830.992 | | E(HARM)=0.000 E(CDIH)=4.871 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 | ------------------------------------------------------------------------------- NBONDS: found 706272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3426.920 E(kin)=8485.918 temperature=498.315 | | Etotal =-11912.838 grad(E)=36.160 E(BOND)=3266.996 E(ANGL)=2573.961 | | E(DIHE)=1879.593 E(IMPR)=192.142 E(VDW )=640.327 E(ELEC)=-20578.316 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=95.769 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3373.284 E(kin)=8511.019 temperature=499.789 | | Etotal =-11884.302 grad(E)=36.145 E(BOND)=3201.799 E(ANGL)=2619.307 | | E(DIHE)=1861.287 E(IMPR)=190.129 E(VDW )=646.434 E(ELEC)=-20522.554 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=97.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.872 E(kin)=55.116 temperature=3.237 | | Etotal =61.853 grad(E)=0.155 E(BOND)=65.252 E(ANGL)=40.266 | | E(DIHE)=15.814 E(IMPR)=4.224 E(VDW )=16.736 E(ELEC)=58.755 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=7.788 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3842.435 E(kin)=8483.396 temperature=498.167 | | Etotal =-12325.831 grad(E)=35.766 E(BOND)=3178.750 E(ANGL)=2562.962 | | E(DIHE)=1864.631 E(IMPR)=184.694 E(VDW )=714.056 E(ELEC)=-20943.606 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=92.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=689.739 E(kin)=80.203 temperature=4.710 | | Etotal =646.731 grad(E)=0.679 E(BOND)=87.624 E(ANGL)=105.387 | | E(DIHE)=24.216 E(IMPR)=15.882 E(VDW )=332.280 E(ELEC)=803.625 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3309.021 E(kin)=8537.231 temperature=501.328 | | Etotal =-11846.252 grad(E)=36.035 E(BOND)=3181.296 E(ANGL)=2661.437 | | E(DIHE)=1855.276 E(IMPR)=194.352 E(VDW )=552.240 E(ELEC)=-20407.110 | | E(HARM)=0.000 E(CDIH)=24.863 E(NCS )=0.000 E(NOE )=91.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3397.151 E(kin)=8501.359 temperature=499.221 | | Etotal =-11898.510 grad(E)=36.026 E(BOND)=3180.675 E(ANGL)=2626.096 | | E(DIHE)=1861.913 E(IMPR)=194.665 E(VDW )=563.202 E(ELEC)=-20435.067 | | E(HARM)=0.000 E(CDIH)=21.324 E(NCS )=0.000 E(NOE )=88.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.325 E(kin)=47.706 temperature=2.801 | | Etotal =61.000 grad(E)=0.189 E(BOND)=58.151 E(ANGL)=39.761 | | E(DIHE)=9.972 E(IMPR)=5.856 E(VDW )=53.772 E(ELEC)=69.604 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3805.328 E(kin)=8484.893 temperature=498.255 | | Etotal =-12290.221 grad(E)=35.788 E(BOND)=3178.910 E(ANGL)=2568.223 | | E(DIHE)=1864.404 E(IMPR)=185.525 E(VDW )=701.485 E(ELEC)=-20901.228 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=92.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=671.805 E(kin)=78.172 temperature=4.590 | | Etotal =630.607 grad(E)=0.657 E(BOND)=85.558 E(ANGL)=103.039 | | E(DIHE)=23.375 E(IMPR)=15.546 E(VDW )=321.230 E(ELEC)=782.403 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=9.373 | | 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 701773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3160.403 E(kin)=8517.852 temperature=500.190 | | Etotal =-11678.255 grad(E)=36.244 E(BOND)=3302.214 E(ANGL)=2572.210 | | E(DIHE)=1857.927 E(IMPR)=187.865 E(VDW )=575.099 E(ELEC)=-20298.288 | | E(HARM)=0.000 E(CDIH)=27.066 E(NCS )=0.000 E(NOE )=97.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3274.115 E(kin)=8496.560 temperature=498.940 | | Etotal =-11770.675 grad(E)=36.097 E(BOND)=3196.253 E(ANGL)=2612.653 | | E(DIHE)=1862.662 E(IMPR)=188.307 E(VDW )=576.994 E(ELEC)=-20326.448 | | E(HARM)=0.000 E(CDIH)=18.740 E(NCS )=0.000 E(NOE )=100.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.167 E(kin)=55.202 temperature=3.242 | | Etotal =85.788 grad(E)=0.250 E(BOND)=69.921 E(ANGL)=44.565 | | E(DIHE)=11.938 E(IMPR)=4.525 E(VDW )=25.829 E(ELEC)=67.970 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=14.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3764.466 E(kin)=8485.790 temperature=498.307 | | Etotal =-12250.256 grad(E)=35.811 E(BOND)=3180.244 E(ANGL)=2571.641 | | E(DIHE)=1864.270 E(IMPR)=185.739 E(VDW )=691.909 E(ELEC)=-20857.014 | | E(HARM)=0.000 E(CDIH)=19.839 E(NCS )=0.000 E(NOE )=93.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=660.986 E(kin)=76.713 temperature=4.505 | | Etotal =621.939 grad(E)=0.640 E(BOND)=84.584 E(ANGL)=100.466 | | E(DIHE)=22.705 E(IMPR)=15.007 E(VDW )=310.488 E(ELEC)=767.384 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=10.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3177.982 E(kin)=8581.073 temperature=503.902 | | Etotal =-11759.055 grad(E)=35.888 E(BOND)=3265.846 E(ANGL)=2595.191 | | E(DIHE)=1870.508 E(IMPR)=214.280 E(VDW )=509.108 E(ELEC)=-20315.481 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=83.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3192.436 E(kin)=8518.829 temperature=500.247 | | Etotal =-11711.264 grad(E)=36.135 E(BOND)=3208.334 E(ANGL)=2619.130 | | E(DIHE)=1856.638 E(IMPR)=193.384 E(VDW )=549.603 E(ELEC)=-20256.802 | | E(HARM)=0.000 E(CDIH)=20.057 E(NCS )=0.000 E(NOE )=98.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.364 E(kin)=67.124 temperature=3.942 | | Etotal =65.774 grad(E)=0.290 E(BOND)=67.177 E(ANGL)=41.716 | | E(DIHE)=8.780 E(IMPR)=6.387 E(VDW )=33.929 E(ELEC)=37.090 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3723.607 E(kin)=8488.150 temperature=498.446 | | Etotal =-12211.757 grad(E)=35.835 E(BOND)=3182.251 E(ANGL)=2575.033 | | E(DIHE)=1863.725 E(IMPR)=186.285 E(VDW )=681.744 E(ELEC)=-20814.142 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=93.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=653.780 E(kin)=76.542 temperature=4.495 | | Etotal =615.432 grad(E)=0.627 E(BOND)=83.774 E(ANGL)=98.215 | | E(DIHE)=22.093 E(IMPR)=14.694 E(VDW )=301.566 E(ELEC)=755.519 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=9.990 | | 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 701681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3267.497 E(kin)=8557.287 temperature=502.506 | | Etotal =-11824.784 grad(E)=35.464 E(BOND)=3222.517 E(ANGL)=2599.950 | | E(DIHE)=1843.724 E(IMPR)=197.946 E(VDW )=483.746 E(ELEC)=-20266.377 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=80.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3267.566 E(kin)=8522.588 temperature=500.468 | | Etotal =-11790.154 grad(E)=36.024 E(BOND)=3173.389 E(ANGL)=2635.248 | | E(DIHE)=1856.146 E(IMPR)=196.715 E(VDW )=532.835 E(ELEC)=-20294.045 | | E(HARM)=0.000 E(CDIH)=22.492 E(NCS )=0.000 E(NOE )=87.066 | | 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)=39.858 E(kin)=75.206 temperature=4.416 | | Etotal =78.781 grad(E)=0.389 E(BOND)=76.067 E(ANGL)=44.207 | | E(DIHE)=12.116 E(IMPR)=5.767 E(VDW )=18.266 E(ELEC)=58.720 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3693.204 E(kin)=8490.446 temperature=498.581 | | Etotal =-12183.650 grad(E)=35.847 E(BOND)=3181.660 E(ANGL)=2579.047 | | E(DIHE)=1863.220 E(IMPR)=186.980 E(VDW )=671.817 E(ELEC)=-20779.469 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=93.064 | | 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 750 steps ----------------------- | E(kin)+E(total)=641.856 E(kin)=76.935 temperature=4.518 | | Etotal =604.136 grad(E)=0.616 E(BOND)=83.312 E(ANGL)=96.742 | | E(DIHE)=21.654 E(IMPR)=14.509 E(VDW )=293.737 E(ELEC)=741.496 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=9.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3196.542 E(kin)=8446.765 temperature=496.016 | | Etotal =-11643.308 grad(E)=36.471 E(BOND)=3317.141 E(ANGL)=2612.695 | | E(DIHE)=1838.989 E(IMPR)=177.558 E(VDW )=508.147 E(ELEC)=-20206.231 | | E(HARM)=0.000 E(CDIH)=16.466 E(NCS )=0.000 E(NOE )=91.929 | | 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)=-3179.246 E(kin)=8507.263 temperature=499.568 | | Etotal =-11686.510 grad(E)=36.152 E(BOND)=3203.849 E(ANGL)=2642.805 | | E(DIHE)=1857.480 E(IMPR)=197.825 E(VDW )=481.822 E(ELEC)=-20180.403 | | E(HARM)=0.000 E(CDIH)=22.037 E(NCS )=0.000 E(NOE )=88.075 | | 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)=36.625 E(kin)=75.314 temperature=4.423 | | Etotal =76.308 grad(E)=0.348 E(BOND)=77.838 E(ANGL)=35.197 | | E(DIHE)=9.623 E(IMPR)=6.326 E(VDW )=20.409 E(ELEC)=36.960 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3661.081 E(kin)=8491.497 temperature=498.642 | | Etotal =-12152.579 grad(E)=35.866 E(BOND)=3183.047 E(ANGL)=2583.032 | | E(DIHE)=1862.861 E(IMPR)=187.658 E(VDW )=659.942 E(ELEC)=-20742.027 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=92.752 | | 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 800 steps ----------------------- | E(kin)+E(total)=633.871 E(kin)=76.942 temperature=4.518 | | Etotal =597.506 grad(E)=0.607 E(BOND)=83.154 E(ANGL)=95.340 | | E(DIHE)=21.150 E(IMPR)=14.378 E(VDW )=288.149 E(ELEC)=732.507 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=9.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3143.633 E(kin)=8420.918 temperature=494.498 | | Etotal =-11564.551 grad(E)=36.751 E(BOND)=3259.059 E(ANGL)=2754.610 | | E(DIHE)=1889.792 E(IMPR)=194.262 E(VDW )=546.113 E(ELEC)=-20324.919 | | E(HARM)=0.000 E(CDIH)=21.156 E(NCS )=0.000 E(NOE )=95.376 | | 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)=-3159.975 E(kin)=8507.549 temperature=499.585 | | Etotal =-11667.525 grad(E)=36.205 E(BOND)=3213.562 E(ANGL)=2610.393 | | E(DIHE)=1864.178 E(IMPR)=186.973 E(VDW )=536.220 E(ELEC)=-20193.248 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=93.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.266 E(kin)=78.060 temperature=4.584 | | Etotal =77.443 grad(E)=0.323 E(BOND)=84.107 E(ANGL)=41.502 | | E(DIHE)=13.651 E(IMPR)=8.748 E(VDW )=28.986 E(ELEC)=79.136 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=4.031 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3631.605 E(kin)=8492.441 temperature=498.698 | | Etotal =-12124.046 grad(E)=35.886 E(BOND)=3184.842 E(ANGL)=2584.641 | | E(DIHE)=1862.939 E(IMPR)=187.618 E(VDW )=652.664 E(ELEC)=-20709.746 | | E(HARM)=0.000 E(CDIH)=20.189 E(NCS )=0.000 E(NOE )=92.807 | | 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 850 steps ----------------------- | E(kin)+E(total)=626.179 E(kin)=77.101 temperature=4.528 | | Etotal =591.094 grad(E)=0.600 E(BOND)=83.520 E(ANGL)=93.262 | | E(DIHE)=20.786 E(IMPR)=14.110 E(VDW )=281.145 E(ELEC)=722.527 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=9.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3218.539 E(kin)=8457.411 temperature=496.641 | | Etotal =-11675.949 grad(E)=36.436 E(BOND)=3226.108 E(ANGL)=2666.717 | | E(DIHE)=1839.082 E(IMPR)=201.917 E(VDW )=585.027 E(ELEC)=-20338.510 | | E(HARM)=0.000 E(CDIH)=34.281 E(NCS )=0.000 E(NOE )=109.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3198.291 E(kin)=8525.171 temperature=500.620 | | Etotal =-11723.462 grad(E)=36.121 E(BOND)=3205.968 E(ANGL)=2626.309 | | E(DIHE)=1864.800 E(IMPR)=197.261 E(VDW )=584.926 E(ELEC)=-20318.821 | | E(HARM)=0.000 E(CDIH)=22.139 E(NCS )=0.000 E(NOE )=93.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.253 E(kin)=47.485 temperature=2.788 | | Etotal =45.937 grad(E)=0.248 E(BOND)=56.016 E(ANGL)=34.056 | | E(DIHE)=11.234 E(IMPR)=4.208 E(VDW )=19.093 E(ELEC)=40.318 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3607.532 E(kin)=8494.260 temperature=498.805 | | Etotal =-12101.791 grad(E)=35.899 E(BOND)=3186.015 E(ANGL)=2586.956 | | E(DIHE)=1863.042 E(IMPR)=188.154 E(VDW )=648.901 E(ELEC)=-20688.028 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=92.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=616.602 E(kin)=76.130 temperature=4.471 | | Etotal =581.823 grad(E)=0.588 E(BOND)=82.376 E(ANGL)=91.488 | | E(DIHE)=20.378 E(IMPR)=13.925 E(VDW )=273.701 E(ELEC)=707.920 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3302.618 E(kin)=8545.098 temperature=501.790 | | Etotal =-11847.716 grad(E)=35.778 E(BOND)=3115.173 E(ANGL)=2562.078 | | E(DIHE)=1825.089 E(IMPR)=186.971 E(VDW )=538.643 E(ELEC)=-20190.531 | | E(HARM)=0.000 E(CDIH)=23.829 E(NCS )=0.000 E(NOE )=91.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3271.125 E(kin)=8525.858 temperature=500.660 | | Etotal =-11796.982 grad(E)=35.982 E(BOND)=3167.489 E(ANGL)=2610.873 | | E(DIHE)=1838.217 E(IMPR)=197.983 E(VDW )=516.631 E(ELEC)=-20244.973 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=98.951 | | 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)=43.977 E(kin)=57.442 temperature=3.373 | | Etotal =66.671 grad(E)=0.204 E(BOND)=67.281 E(ANGL)=34.737 | | E(DIHE)=16.226 E(IMPR)=6.918 E(VDW )=22.608 E(ELEC)=41.878 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3589.826 E(kin)=8495.923 temperature=498.902 | | Etotal =-12085.749 grad(E)=35.904 E(BOND)=3185.040 E(ANGL)=2588.215 | | E(DIHE)=1861.736 E(IMPR)=188.671 E(VDW )=641.939 E(ELEC)=-20664.709 | | E(HARM)=0.000 E(CDIH)=20.169 E(NCS )=0.000 E(NOE )=93.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=604.924 E(kin)=75.592 temperature=4.439 | | Etotal =570.585 grad(E)=0.575 E(BOND)=81.756 E(ANGL)=89.564 | | E(DIHE)=20.928 E(IMPR)=13.822 E(VDW )=268.084 E(ELEC)=696.171 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=9.311 | | 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 713177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3321.766 E(kin)=8498.661 temperature=499.063 | | Etotal =-11820.426 grad(E)=36.270 E(BOND)=3180.069 E(ANGL)=2620.563 | | E(DIHE)=1844.107 E(IMPR)=204.777 E(VDW )=540.119 E(ELEC)=-20331.435 | | E(HARM)=0.000 E(CDIH)=22.689 E(NCS )=0.000 E(NOE )=98.686 | | 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)=-3298.513 E(kin)=8516.868 temperature=500.132 | | Etotal =-11815.380 grad(E)=36.012 E(BOND)=3164.227 E(ANGL)=2597.189 | | E(DIHE)=1835.620 E(IMPR)=189.697 E(VDW )=559.020 E(ELEC)=-20278.003 | | E(HARM)=0.000 E(CDIH)=21.127 E(NCS )=0.000 E(NOE )=95.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.962 E(kin)=55.457 temperature=3.257 | | Etotal =55.651 grad(E)=0.179 E(BOND)=62.743 E(ANGL)=41.096 | | E(DIHE)=10.332 E(IMPR)=11.003 E(VDW )=20.169 E(ELEC)=57.838 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=7.738 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3575.260 E(kin)=8496.970 temperature=498.964 | | Etotal =-12072.230 grad(E)=35.909 E(BOND)=3184.000 E(ANGL)=2588.664 | | E(DIHE)=1860.430 E(IMPR)=188.722 E(VDW )=637.793 E(ELEC)=-20645.374 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=93.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=593.035 E(kin)=74.854 temperature=4.396 | | Etotal =559.389 grad(E)=0.562 E(BOND)=81.038 E(ANGL)=87.800 | | E(DIHE)=21.303 E(IMPR)=13.696 E(VDW )=261.959 E(ELEC)=683.880 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3320.171 E(kin)=8618.701 temperature=506.112 | | Etotal =-11938.872 grad(E)=35.450 E(BOND)=3081.846 E(ANGL)=2570.906 | | E(DIHE)=1858.653 E(IMPR)=198.903 E(VDW )=591.884 E(ELEC)=-20337.435 | | E(HARM)=0.000 E(CDIH)=19.203 E(NCS )=0.000 E(NOE )=77.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3312.340 E(kin)=8516.148 temperature=500.090 | | Etotal =-11828.488 grad(E)=35.976 E(BOND)=3169.154 E(ANGL)=2596.515 | | E(DIHE)=1851.686 E(IMPR)=200.128 E(VDW )=596.711 E(ELEC)=-20354.472 | | E(HARM)=0.000 E(CDIH)=23.158 E(NCS )=0.000 E(NOE )=88.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.829 E(kin)=56.106 temperature=3.295 | | Etotal =57.178 grad(E)=0.325 E(BOND)=69.126 E(ANGL)=43.407 | | E(DIHE)=6.021 E(IMPR)=5.835 E(VDW )=27.087 E(ELEC)=48.425 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3562.740 E(kin)=8497.883 temperature=499.017 | | Etotal =-12060.624 grad(E)=35.912 E(BOND)=3183.293 E(ANGL)=2589.038 | | E(DIHE)=1860.013 E(IMPR)=189.265 E(VDW )=635.837 E(ELEC)=-20631.521 | | E(HARM)=0.000 E(CDIH)=20.357 E(NCS )=0.000 E(NOE )=93.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=581.452 E(kin)=74.181 temperature=4.356 | | Etotal =548.512 grad(E)=0.553 E(BOND)=80.573 E(ANGL)=86.222 | | E(DIHE)=20.914 E(IMPR)=13.645 E(VDW )=255.863 E(ELEC)=670.351 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3307.661 E(kin)=8505.235 temperature=499.449 | | Etotal =-11812.897 grad(E)=35.950 E(BOND)=3093.874 E(ANGL)=2581.388 | | E(DIHE)=1874.200 E(IMPR)=194.833 E(VDW )=657.812 E(ELEC)=-20327.145 | | E(HARM)=0.000 E(CDIH)=24.952 E(NCS )=0.000 E(NOE )=87.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3306.542 E(kin)=8510.836 temperature=499.778 | | Etotal =-11817.378 grad(E)=35.999 E(BOND)=3161.395 E(ANGL)=2579.273 | | E(DIHE)=1862.263 E(IMPR)=193.936 E(VDW )=659.867 E(ELEC)=-20385.161 | | E(HARM)=0.000 E(CDIH)=20.551 E(NCS )=0.000 E(NOE )=90.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.964 E(kin)=52.296 temperature=3.071 | | Etotal =54.642 grad(E)=0.254 E(BOND)=62.070 E(ANGL)=40.724 | | E(DIHE)=8.020 E(IMPR)=6.254 E(VDW )=36.433 E(ELEC)=39.172 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=9.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3551.095 E(kin)=8498.472 temperature=499.052 | | Etotal =-12049.567 grad(E)=35.916 E(BOND)=3182.297 E(ANGL)=2588.594 | | E(DIHE)=1860.116 E(IMPR)=189.478 E(VDW )=636.929 E(ELEC)=-20620.323 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=92.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=570.610 E(kin)=73.378 temperature=4.309 | | Etotal =538.417 grad(E)=0.544 E(BOND)=79.955 E(ANGL)=84.710 | | E(DIHE)=20.510 E(IMPR)=13.433 E(VDW )=250.151 E(ELEC)=656.999 | | E(HARM)=0.000 E(CDIH)=5.417 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 | ------------------------------------------------------------------------------- NBONDS: found 717985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3227.870 E(kin)=8439.098 temperature=495.565 | | Etotal =-11666.968 grad(E)=36.713 E(BOND)=3131.583 E(ANGL)=2671.016 | | E(DIHE)=1833.388 E(IMPR)=184.291 E(VDW )=431.070 E(ELEC)=-20038.853 | | E(HARM)=0.000 E(CDIH)=25.308 E(NCS )=0.000 E(NOE )=95.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3228.868 E(kin)=8506.825 temperature=499.542 | | Etotal =-11735.693 grad(E)=36.013 E(BOND)=3169.192 E(ANGL)=2570.727 | | E(DIHE)=1862.707 E(IMPR)=186.823 E(VDW )=573.189 E(ELEC)=-20214.321 | | E(HARM)=0.000 E(CDIH)=21.146 E(NCS )=0.000 E(NOE )=94.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.694 E(kin)=63.950 temperature=3.755 | | Etotal =73.819 grad(E)=0.470 E(BOND)=59.375 E(ANGL)=66.830 | | E(DIHE)=15.379 E(IMPR)=4.026 E(VDW )=74.247 E(ELEC)=117.890 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3537.085 E(kin)=8498.835 temperature=499.073 | | Etotal =-12035.920 grad(E)=35.920 E(BOND)=3181.728 E(ANGL)=2587.817 | | E(DIHE)=1860.228 E(IMPR)=189.362 E(VDW )=634.158 E(ELEC)=-20602.671 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=93.058 | | 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 1150 steps ----------------------- | E(kin)+E(total)=561.993 E(kin)=73.013 temperature=4.288 | | Etotal =530.681 grad(E)=0.541 E(BOND)=79.217 E(ANGL)=84.091 | | E(DIHE)=20.321 E(IMPR)=13.175 E(VDW )=245.487 E(ELEC)=648.337 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3224.084 E(kin)=8393.144 temperature=492.867 | | Etotal =-11617.229 grad(E)=36.881 E(BOND)=3144.060 E(ANGL)=2716.142 | | E(DIHE)=1853.151 E(IMPR)=174.156 E(VDW )=535.424 E(ELEC)=-20158.883 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=110.637 | | 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)=-3259.535 E(kin)=8513.201 temperature=499.917 | | Etotal =-11772.736 grad(E)=35.937 E(BOND)=3166.293 E(ANGL)=2570.566 | | E(DIHE)=1843.734 E(IMPR)=185.044 E(VDW )=502.330 E(ELEC)=-20158.887 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=98.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.830 E(kin)=64.244 temperature=3.773 | | Etotal =69.779 grad(E)=0.496 E(BOND)=52.212 E(ANGL)=73.746 | | E(DIHE)=7.043 E(IMPR)=9.254 E(VDW )=33.206 E(ELEC)=45.928 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=8.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3525.520 E(kin)=8499.434 temperature=499.108 | | Etotal =-12024.954 grad(E)=35.921 E(BOND)=3181.084 E(ANGL)=2587.098 | | E(DIHE)=1859.541 E(IMPR)=189.182 E(VDW )=628.665 E(ELEC)=-20584.180 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=93.278 | | 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 1200 steps ----------------------- | E(kin)+E(total)=552.965 E(kin)=72.726 temperature=4.271 | | Etotal =522.357 grad(E)=0.539 E(BOND)=78.339 E(ANGL)=83.757 | | E(DIHE)=20.215 E(IMPR)=13.064 E(VDW )=241.852 E(ELEC)=640.920 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=9.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3274.614 E(kin)=8544.652 temperature=501.764 | | Etotal =-11819.266 grad(E)=35.959 E(BOND)=3127.910 E(ANGL)=2615.460 | | E(DIHE)=1841.274 E(IMPR)=177.671 E(VDW )=573.525 E(ELEC)=-20270.175 | | E(HARM)=0.000 E(CDIH)=26.022 E(NCS )=0.000 E(NOE )=89.048 | | 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)=-3300.723 E(kin)=8523.962 temperature=500.549 | | Etotal =-11824.684 grad(E)=35.884 E(BOND)=3154.878 E(ANGL)=2546.771 | | E(DIHE)=1850.134 E(IMPR)=180.110 E(VDW )=552.263 E(ELEC)=-20230.614 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=102.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.656 E(kin)=80.325 temperature=4.717 | | Etotal =86.173 grad(E)=0.596 E(BOND)=62.113 E(ANGL)=71.281 | | E(DIHE)=4.993 E(IMPR)=3.264 E(VDW )=50.411 E(ELEC)=73.745 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=6.102 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3516.529 E(kin)=8500.415 temperature=499.166 | | Etotal =-12016.943 grad(E)=35.920 E(BOND)=3180.036 E(ANGL)=2585.485 | | E(DIHE)=1859.165 E(IMPR)=188.819 E(VDW )=625.609 E(ELEC)=-20570.037 | | E(HARM)=0.000 E(CDIH)=20.317 E(NCS )=0.000 E(NOE )=93.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=543.636 E(kin)=73.203 temperature=4.299 | | Etotal =513.595 grad(E)=0.542 E(BOND)=77.924 E(ANGL)=83.667 | | E(DIHE)=19.917 E(IMPR)=12.939 E(VDW )=237.652 E(ELEC)=631.953 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=9.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3411.335 E(kin)=8577.045 temperature=503.666 | | Etotal =-11988.380 grad(E)=35.208 E(BOND)=3091.250 E(ANGL)=2570.730 | | E(DIHE)=1828.389 E(IMPR)=189.247 E(VDW )=545.129 E(ELEC)=-20317.090 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=84.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3325.771 E(kin)=8530.110 temperature=500.910 | | Etotal =-11855.881 grad(E)=35.817 E(BOND)=3156.525 E(ANGL)=2584.118 | | E(DIHE)=1824.306 E(IMPR)=190.216 E(VDW )=594.154 E(ELEC)=-20324.550 | | E(HARM)=0.000 E(CDIH)=20.910 E(NCS )=0.000 E(NOE )=98.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.189 E(kin)=67.313 temperature=3.953 | | Etotal =86.481 grad(E)=0.579 E(BOND)=54.476 E(ANGL)=67.620 | | E(DIHE)=10.735 E(IMPR)=6.442 E(VDW )=34.047 E(ELEC)=59.016 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=10.124 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3509.192 E(kin)=8501.557 temperature=499.233 | | Etotal =-12010.749 grad(E)=35.916 E(BOND)=3179.132 E(ANGL)=2585.432 | | E(DIHE)=1857.824 E(IMPR)=188.873 E(VDW )=624.399 E(ELEC)=-20560.595 | | E(HARM)=0.000 E(CDIH)=20.340 E(NCS )=0.000 E(NOE )=93.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=534.395 E(kin)=73.208 temperature=4.299 | | Etotal =504.858 grad(E)=0.543 E(BOND)=77.286 E(ANGL)=83.108 | | E(DIHE)=20.756 E(IMPR)=12.754 E(VDW )=233.212 E(ELEC)=621.584 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=9.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3276.684 E(kin)=8543.705 temperature=501.708 | | Etotal =-11820.389 grad(E)=35.484 E(BOND)=3085.740 E(ANGL)=2554.512 | | E(DIHE)=1858.219 E(IMPR)=206.881 E(VDW )=586.206 E(ELEC)=-20211.202 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=86.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3340.892 E(kin)=8497.630 temperature=499.003 | | Etotal =-11838.522 grad(E)=35.887 E(BOND)=3133.175 E(ANGL)=2607.825 | | E(DIHE)=1834.238 E(IMPR)=199.214 E(VDW )=568.719 E(ELEC)=-20291.664 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=88.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.040 E(kin)=54.832 temperature=3.220 | | Etotal =70.834 grad(E)=0.346 E(BOND)=75.015 E(ANGL)=55.348 | | E(DIHE)=14.274 E(IMPR)=5.860 E(VDW )=18.891 E(ELEC)=60.431 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3502.958 E(kin)=8501.412 temperature=499.225 | | Etotal =-12004.370 grad(E)=35.915 E(BOND)=3177.430 E(ANGL)=2586.262 | | E(DIHE)=1856.951 E(IMPR)=189.256 E(VDW )=622.337 E(ELEC)=-20550.635 | | E(HARM)=0.000 E(CDIH)=20.375 E(NCS )=0.000 E(NOE )=93.655 | | 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 1350 steps ----------------------- | E(kin)+E(total)=525.449 E(kin)=72.614 temperature=4.264 | | Etotal =496.674 grad(E)=0.537 E(BOND)=77.690 E(ANGL)=82.356 | | E(DIHE)=21.030 E(IMPR)=12.717 E(VDW )=229.122 E(ELEC)=612.186 | | E(HARM)=0.000 E(CDIH)=5.387 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 718992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3287.146 E(kin)=8518.478 temperature=500.227 | | Etotal =-11805.624 grad(E)=36.057 E(BOND)=3183.991 E(ANGL)=2501.609 | | E(DIHE)=1845.079 E(IMPR)=189.345 E(VDW )=613.508 E(ELEC)=-20249.341 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=99.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3276.766 E(kin)=8516.150 temperature=500.090 | | Etotal =-11792.916 grad(E)=36.004 E(BOND)=3153.052 E(ANGL)=2577.422 | | E(DIHE)=1853.242 E(IMPR)=197.609 E(VDW )=586.882 E(ELEC)=-20275.538 | | E(HARM)=0.000 E(CDIH)=17.778 E(NCS )=0.000 E(NOE )=96.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.390 E(kin)=57.344 temperature=3.367 | | Etotal =61.582 grad(E)=0.430 E(BOND)=66.383 E(ANGL)=48.331 | | E(DIHE)=10.620 E(IMPR)=7.024 E(VDW )=17.860 E(ELEC)=46.090 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3494.880 E(kin)=8501.938 temperature=499.255 | | Etotal =-11996.818 grad(E)=35.918 E(BOND)=3176.559 E(ANGL)=2585.946 | | E(DIHE)=1856.818 E(IMPR)=189.554 E(VDW )=621.071 E(ELEC)=-20540.810 | | E(HARM)=0.000 E(CDIH)=20.282 E(NCS )=0.000 E(NOE )=93.762 | | 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 1400 steps ----------------------- | E(kin)+E(total)=517.691 E(kin)=72.177 temperature=4.238 | | Etotal =489.439 grad(E)=0.534 E(BOND)=77.447 E(ANGL)=81.402 | | E(DIHE)=20.760 E(IMPR)=12.653 E(VDW )=225.115 E(ELEC)=603.382 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3258.759 E(kin)=8579.994 temperature=503.839 | | Etotal =-11838.753 grad(E)=35.394 E(BOND)=3092.094 E(ANGL)=2516.816 | | E(DIHE)=1846.568 E(IMPR)=193.064 E(VDW )=528.829 E(ELEC)=-20135.533 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=99.141 | | 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)=-3301.691 E(kin)=8511.680 temperature=499.828 | | Etotal =-11813.371 grad(E)=35.994 E(BOND)=3138.214 E(ANGL)=2598.307 | | E(DIHE)=1835.145 E(IMPR)=187.026 E(VDW )=523.178 E(ELEC)=-20209.084 | | E(HARM)=0.000 E(CDIH)=21.238 E(NCS )=0.000 E(NOE )=92.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.650 E(kin)=50.749 temperature=2.980 | | Etotal =56.736 grad(E)=0.268 E(BOND)=62.496 E(ANGL)=53.706 | | E(DIHE)=8.652 E(IMPR)=5.000 E(VDW )=40.803 E(ELEC)=61.196 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=9.815 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3488.218 E(kin)=8502.274 temperature=499.275 | | Etotal =-11990.492 grad(E)=35.920 E(BOND)=3175.237 E(ANGL)=2586.372 | | E(DIHE)=1856.071 E(IMPR)=189.467 E(VDW )=617.695 E(ELEC)=-20529.371 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=93.722 | | 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 1450 steps ----------------------- | E(kin)+E(total)=509.933 E(kin)=71.567 temperature=4.203 | | Etotal =482.205 grad(E)=0.527 E(BOND)=77.297 E(ANGL)=80.638 | | E(DIHE)=20.840 E(IMPR)=12.476 E(VDW )=222.049 E(ELEC)=596.077 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3201.427 E(kin)=8454.770 temperature=496.486 | | Etotal =-11656.197 grad(E)=36.369 E(BOND)=3214.136 E(ANGL)=2565.277 | | E(DIHE)=1844.325 E(IMPR)=198.508 E(VDW )=433.077 E(ELEC)=-20018.317 | | E(HARM)=0.000 E(CDIH)=18.864 E(NCS )=0.000 E(NOE )=87.934 | | 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)=-3226.041 E(kin)=8507.283 temperature=499.569 | | Etotal =-11733.325 grad(E)=36.118 E(BOND)=3158.115 E(ANGL)=2581.115 | | E(DIHE)=1854.123 E(IMPR)=188.815 E(VDW )=493.455 E(ELEC)=-20114.123 | | E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=83.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.833 E(kin)=57.785 temperature=3.393 | | Etotal =62.580 grad(E)=0.380 E(BOND)=60.051 E(ANGL)=47.000 | | E(DIHE)=9.271 E(IMPR)=8.274 E(VDW )=27.511 E(ELEC)=50.868 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=7.791 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3479.479 E(kin)=8502.441 temperature=499.285 | | Etotal =-11981.920 grad(E)=35.927 E(BOND)=3174.666 E(ANGL)=2586.197 | | E(DIHE)=1856.006 E(IMPR)=189.446 E(VDW )=613.554 E(ELEC)=-20515.530 | | E(HARM)=0.000 E(CDIH)=20.356 E(NCS )=0.000 E(NOE )=93.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=503.587 E(kin)=71.156 temperature=4.178 | | Etotal =476.479 grad(E)=0.524 E(BOND)=76.846 E(ANGL)=79.751 | | E(DIHE)=20.563 E(IMPR)=12.360 E(VDW )=219.511 E(ELEC)=590.853 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=9.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3290.290 E(kin)=8415.345 temperature=494.171 | | Etotal =-11705.635 grad(E)=36.119 E(BOND)=3197.885 E(ANGL)=2518.369 | | E(DIHE)=1833.574 E(IMPR)=192.374 E(VDW )=404.701 E(ELEC)=-19992.718 | | E(HARM)=0.000 E(CDIH)=21.947 E(NCS )=0.000 E(NOE )=118.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3203.017 E(kin)=8524.198 temperature=500.563 | | Etotal =-11727.215 grad(E)=36.081 E(BOND)=3159.084 E(ANGL)=2574.544 | | E(DIHE)=1843.078 E(IMPR)=197.939 E(VDW )=468.781 E(ELEC)=-20081.927 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.203 E(kin)=59.518 temperature=3.495 | | Etotal =76.813 grad(E)=0.215 E(BOND)=58.338 E(ANGL)=42.855 | | E(DIHE)=24.479 E(IMPR)=6.791 E(VDW )=52.706 E(ELEC)=62.729 | | E(HARM)=0.000 E(CDIH)=4.707 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3470.561 E(kin)=8503.143 temperature=499.326 | | Etotal =-11973.704 grad(E)=35.932 E(BOND)=3174.163 E(ANGL)=2585.821 | | E(DIHE)=1855.589 E(IMPR)=189.720 E(VDW )=608.884 E(ELEC)=-20501.543 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=93.329 | | 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 1550 steps ----------------------- | E(kin)+E(total)=497.882 E(kin)=70.915 temperature=4.164 | | Etotal =471.088 grad(E)=0.518 E(BOND)=76.369 E(ANGL)=78.857 | | E(DIHE)=20.826 E(IMPR)=12.312 E(VDW )=217.657 E(ELEC)=586.380 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=9.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3190.820 E(kin)=8562.745 temperature=502.826 | | Etotal =-11753.565 grad(E)=35.680 E(BOND)=3171.275 E(ANGL)=2636.221 | | E(DIHE)=1809.674 E(IMPR)=198.776 E(VDW )=624.038 E(ELEC)=-20290.917 | | E(HARM)=0.000 E(CDIH)=20.671 E(NCS )=0.000 E(NOE )=76.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3204.034 E(kin)=8504.054 temperature=499.380 | | Etotal =-11708.089 grad(E)=36.058 E(BOND)=3143.549 E(ANGL)=2599.981 | | E(DIHE)=1817.031 E(IMPR)=196.298 E(VDW )=528.096 E(ELEC)=-20106.771 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=92.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.841 E(kin)=48.072 temperature=2.823 | | Etotal =44.991 grad(E)=0.228 E(BOND)=61.524 E(ANGL)=50.127 | | E(DIHE)=13.937 E(IMPR)=4.492 E(VDW )=57.428 E(ELEC)=79.506 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=10.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3462.232 E(kin)=8503.171 temperature=499.328 | | Etotal =-11965.403 grad(E)=35.936 E(BOND)=3173.207 E(ANGL)=2586.264 | | E(DIHE)=1854.384 E(IMPR)=189.925 E(VDW )=606.359 E(ELEC)=-20489.206 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=93.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=492.245 E(kin)=70.313 temperature=4.129 | | Etotal =466.035 grad(E)=0.512 E(BOND)=76.135 E(ANGL)=78.159 | | E(DIHE)=21.709 E(IMPR)=12.198 E(VDW )=214.929 E(ELEC)=581.388 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3191.616 E(kin)=8506.134 temperature=499.502 | | Etotal =-11697.750 grad(E)=36.036 E(BOND)=3251.042 E(ANGL)=2594.896 | | E(DIHE)=1841.644 E(IMPR)=204.034 E(VDW )=593.031 E(ELEC)=-20278.706 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=83.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3177.498 E(kin)=8515.746 temperature=500.066 | | Etotal =-11693.244 grad(E)=36.111 E(BOND)=3155.844 E(ANGL)=2595.194 | | E(DIHE)=1839.198 E(IMPR)=200.207 E(VDW )=587.370 E(ELEC)=-20180.074 | | E(HARM)=0.000 E(CDIH)=19.009 E(NCS )=0.000 E(NOE )=90.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.111 E(kin)=57.831 temperature=3.396 | | Etotal =60.972 grad(E)=0.299 E(BOND)=57.795 E(ANGL)=48.283 | | E(DIHE)=16.893 E(IMPR)=3.375 E(VDW )=15.422 E(ELEC)=46.286 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=12.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3453.604 E(kin)=8503.552 temperature=499.350 | | Etotal =-11957.156 grad(E)=35.941 E(BOND)=3172.681 E(ANGL)=2586.534 | | E(DIHE)=1853.924 E(IMPR)=190.237 E(VDW )=605.784 E(ELEC)=-20479.838 | | E(HARM)=0.000 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=93.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=487.202 E(kin)=70.001 temperature=4.111 | | Etotal =461.407 grad(E)=0.508 E(BOND)=75.703 E(ANGL)=77.438 | | E(DIHE)=21.735 E(IMPR)=12.154 E(VDW )=211.690 E(ELEC)=575.015 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=9.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3193.432 E(kin)=8446.778 temperature=496.016 | | Etotal =-11640.209 grad(E)=36.367 E(BOND)=3244.171 E(ANGL)=2578.434 | | E(DIHE)=1839.415 E(IMPR)=202.281 E(VDW )=461.492 E(ELEC)=-20078.806 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=100.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3167.427 E(kin)=8513.916 temperature=499.959 | | Etotal =-11681.343 grad(E)=36.115 E(BOND)=3150.392 E(ANGL)=2579.074 | | E(DIHE)=1839.341 E(IMPR)=197.991 E(VDW )=555.105 E(ELEC)=-20116.453 | | E(HARM)=0.000 E(CDIH)=18.961 E(NCS )=0.000 E(NOE )=94.247 | | 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)=23.878 E(kin)=56.152 temperature=3.297 | | Etotal =58.913 grad(E)=0.307 E(BOND)=65.467 E(ANGL)=52.980 | | E(DIHE)=8.262 E(IMPR)=6.296 E(VDW )=63.873 E(ELEC)=88.613 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=8.216 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3445.187 E(kin)=8503.857 temperature=499.368 | | Etotal =-11949.044 grad(E)=35.946 E(BOND)=3172.025 E(ANGL)=2586.315 | | E(DIHE)=1853.495 E(IMPR)=190.465 E(VDW )=604.293 E(ELEC)=-20469.151 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=93.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=482.430 E(kin)=69.655 temperature=4.090 | | Etotal =457.065 grad(E)=0.504 E(BOND)=75.516 E(ANGL)=76.840 | | E(DIHE)=21.601 E(IMPR)=12.094 E(VDW )=209.017 E(ELEC)=570.016 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3228.938 E(kin)=8483.972 temperature=498.200 | | Etotal =-11712.910 grad(E)=36.279 E(BOND)=3161.867 E(ANGL)=2567.669 | | E(DIHE)=1813.484 E(IMPR)=186.917 E(VDW )=478.698 E(ELEC)=-20040.756 | | E(HARM)=0.000 E(CDIH)=20.266 E(NCS )=0.000 E(NOE )=98.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3264.225 E(kin)=8520.680 temperature=500.356 | | Etotal =-11784.905 grad(E)=35.940 E(BOND)=3124.186 E(ANGL)=2581.655 | | E(DIHE)=1829.406 E(IMPR)=195.517 E(VDW )=497.742 E(ELEC)=-20125.898 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=91.083 | | 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)=45.163 E(kin)=55.198 temperature=3.241 | | Etotal =63.348 grad(E)=0.270 E(BOND)=58.651 E(ANGL)=54.038 | | E(DIHE)=7.284 E(IMPR)=3.250 E(VDW )=23.331 E(ELEC)=75.891 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=9.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3440.016 E(kin)=8504.338 temperature=499.396 | | Etotal =-11944.354 grad(E)=35.946 E(BOND)=3170.658 E(ANGL)=2586.182 | | E(DIHE)=1852.807 E(IMPR)=190.609 E(VDW )=601.249 E(ELEC)=-20459.343 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=93.169 | | 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 1750 steps ----------------------- | E(kin)+E(total)=476.504 E(kin)=69.341 temperature=4.072 | | Etotal =451.444 grad(E)=0.499 E(BOND)=75.509 E(ANGL)=76.287 | | E(DIHE)=21.700 E(IMPR)=11.962 E(VDW )=206.810 E(ELEC)=564.862 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=9.607 | | 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 715336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3282.806 E(kin)=8506.535 temperature=499.525 | | Etotal =-11789.341 grad(E)=36.085 E(BOND)=3067.725 E(ANGL)=2568.701 | | E(DIHE)=1834.744 E(IMPR)=201.681 E(VDW )=547.297 E(ELEC)=-20110.297 | | E(HARM)=0.000 E(CDIH)=23.960 E(NCS )=0.000 E(NOE )=76.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3257.731 E(kin)=8522.414 temperature=500.458 | | Etotal =-11780.145 grad(E)=35.891 E(BOND)=3111.960 E(ANGL)=2557.481 | | E(DIHE)=1826.904 E(IMPR)=201.479 E(VDW )=516.081 E(ELEC)=-20099.872 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=87.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.783 E(kin)=61.859 temperature=3.632 | | Etotal =66.313 grad(E)=0.402 E(BOND)=65.913 E(ANGL)=41.896 | | E(DIHE)=11.965 E(IMPR)=6.553 E(VDW )=23.110 E(ELEC)=58.684 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.189 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3434.953 E(kin)=8504.840 temperature=499.426 | | Etotal =-11939.793 grad(E)=35.945 E(BOND)=3169.028 E(ANGL)=2585.384 | | E(DIHE)=1852.087 E(IMPR)=190.911 E(VDW )=598.883 E(ELEC)=-20449.358 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=93.019 | | 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 1800 steps ----------------------- | E(kin)+E(total)=470.810 E(kin)=69.207 temperature=4.064 | | Etotal =446.084 grad(E)=0.496 E(BOND)=75.874 E(ANGL)=75.691 | | E(DIHE)=21.906 E(IMPR)=11.979 E(VDW )=204.433 E(ELEC)=560.171 | | E(HARM)=0.000 E(CDIH)=5.406 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 714990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3213.769 E(kin)=8506.463 temperature=499.521 | | Etotal =-11720.232 grad(E)=36.097 E(BOND)=3181.837 E(ANGL)=2502.156 | | E(DIHE)=1824.759 E(IMPR)=198.775 E(VDW )=436.183 E(ELEC)=-19970.658 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=97.366 | | 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)=-3230.372 E(kin)=8505.623 temperature=499.472 | | Etotal =-11735.995 grad(E)=35.914 E(BOND)=3117.205 E(ANGL)=2549.064 | | E(DIHE)=1832.955 E(IMPR)=202.143 E(VDW )=562.116 E(ELEC)=-20115.808 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=97.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.792 E(kin)=45.096 temperature=2.648 | | Etotal =48.179 grad(E)=0.258 E(BOND)=55.675 E(ANGL)=41.892 | | E(DIHE)=8.398 E(IMPR)=9.364 E(VDW )=80.089 E(ELEC)=87.203 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=9.552 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3429.424 E(kin)=8504.861 temperature=499.427 | | Etotal =-11934.285 grad(E)=35.944 E(BOND)=3167.627 E(ANGL)=2584.403 | | E(DIHE)=1851.570 E(IMPR)=191.215 E(VDW )=597.889 E(ELEC)=-20440.343 | | E(HARM)=0.000 E(CDIH)=20.218 E(NCS )=0.000 E(NOE )=93.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=465.612 E(kin)=68.667 temperature=4.032 | | Etotal =441.325 grad(E)=0.491 E(BOND)=75.866 E(ANGL)=75.209 | | E(DIHE)=21.874 E(IMPR)=12.055 E(VDW )=202.169 E(ELEC)=555.376 | | E(HARM)=0.000 E(CDIH)=5.392 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 715249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3183.359 E(kin)=8520.129 temperature=500.324 | | Etotal =-11703.488 grad(E)=36.151 E(BOND)=3151.633 E(ANGL)=2589.117 | | E(DIHE)=1829.764 E(IMPR)=193.467 E(VDW )=490.782 E(ELEC)=-20073.573 | | E(HARM)=0.000 E(CDIH)=33.711 E(NCS )=0.000 E(NOE )=81.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3179.297 E(kin)=8512.145 temperature=499.855 | | Etotal =-11691.442 grad(E)=35.981 E(BOND)=3114.829 E(ANGL)=2576.938 | | E(DIHE)=1825.835 E(IMPR)=198.176 E(VDW )=472.258 E(ELEC)=-19992.927 | | E(HARM)=0.000 E(CDIH)=22.943 E(NCS )=0.000 E(NOE )=90.505 | | 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)=26.814 E(kin)=48.597 temperature=2.854 | | Etotal =50.902 grad(E)=0.188 E(BOND)=44.929 E(ANGL)=48.349 | | E(DIHE)=5.423 E(IMPR)=6.079 E(VDW )=17.862 E(ELEC)=44.845 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3422.841 E(kin)=8505.053 temperature=499.438 | | Etotal =-11927.894 grad(E)=35.945 E(BOND)=3166.238 E(ANGL)=2584.206 | | E(DIHE)=1850.893 E(IMPR)=191.398 E(VDW )=594.583 E(ELEC)=-20428.569 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=93.067 | | 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 1900 steps ----------------------- | E(kin)+E(total)=461.206 E(kin)=68.225 temperature=4.006 | | Etotal =437.289 grad(E)=0.486 E(BOND)=75.689 E(ANGL)=74.636 | | E(DIHE)=21.991 E(IMPR)=11.988 E(VDW )=200.523 E(ELEC)=552.727 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=9.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3297.419 E(kin)=8462.547 temperature=496.942 | | Etotal =-11759.966 grad(E)=36.205 E(BOND)=3151.166 E(ANGL)=2599.464 | | E(DIHE)=1824.049 E(IMPR)=194.350 E(VDW )=504.169 E(ELEC)=-20165.555 | | E(HARM)=0.000 E(CDIH)=23.876 E(NCS )=0.000 E(NOE )=108.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3255.815 E(kin)=8527.550 temperature=500.759 | | Etotal =-11783.364 grad(E)=35.880 E(BOND)=3131.510 E(ANGL)=2565.494 | | E(DIHE)=1828.105 E(IMPR)=187.947 E(VDW )=555.981 E(ELEC)=-20165.483 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=95.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.641 E(kin)=45.076 temperature=2.647 | | Etotal =57.623 grad(E)=0.220 E(BOND)=46.386 E(ANGL)=38.569 | | E(DIHE)=9.407 E(IMPR)=6.221 E(VDW )=45.163 E(ELEC)=47.751 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=9.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3418.559 E(kin)=8505.630 temperature=499.472 | | Etotal =-11924.188 grad(E)=35.943 E(BOND)=3165.347 E(ANGL)=2583.727 | | E(DIHE)=1850.308 E(IMPR)=191.309 E(VDW )=593.594 E(ELEC)=-20421.823 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=93.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=456.074 E(kin)=67.823 temperature=3.983 | | Etotal =432.349 grad(E)=0.481 E(BOND)=75.281 E(ANGL)=73.990 | | E(DIHE)=22.056 E(IMPR)=11.887 E(VDW )=198.162 E(ELEC)=547.231 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=9.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3332.571 E(kin)=8525.859 temperature=500.660 | | Etotal =-11858.430 grad(E)=35.451 E(BOND)=3034.051 E(ANGL)=2547.296 | | E(DIHE)=1825.495 E(IMPR)=183.622 E(VDW )=410.078 E(ELEC)=-19979.053 | | E(HARM)=0.000 E(CDIH)=28.321 E(NCS )=0.000 E(NOE )=91.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.059 E(kin)=8519.162 temperature=500.267 | | Etotal =-11868.222 grad(E)=35.723 E(BOND)=3103.636 E(ANGL)=2539.261 | | E(DIHE)=1817.539 E(IMPR)=192.081 E(VDW )=489.626 E(ELEC)=-20125.437 | | E(HARM)=0.000 E(CDIH)=21.835 E(NCS )=0.000 E(NOE )=93.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.626 E(kin)=55.202 temperature=3.242 | | Etotal =57.357 grad(E)=0.377 E(BOND)=50.351 E(ANGL)=38.206 | | E(DIHE)=6.859 E(IMPR)=4.244 E(VDW )=54.198 E(ELEC)=86.073 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3416.821 E(kin)=8505.968 temperature=499.492 | | Etotal =-11922.789 grad(E)=35.938 E(BOND)=3163.804 E(ANGL)=2582.615 | | E(DIHE)=1849.489 E(IMPR)=191.329 E(VDW )=590.994 E(ELEC)=-20414.414 | | E(HARM)=0.000 E(CDIH)=20.265 E(NCS )=0.000 E(NOE )=93.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=450.483 E(kin)=67.570 temperature=3.968 | | Etotal =427.096 grad(E)=0.480 E(BOND)=75.377 E(ANGL)=73.637 | | E(DIHE)=22.397 E(IMPR)=11.758 E(VDW )=196.528 E(ELEC)=542.496 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=9.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.02872 0.03718 -0.00302 ang. mom. [amu A/ps] : -61894.04267 60865.25910-214029.23839 kin. ener. [Kcal/mol] : 0.75672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 716204 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)=-499.062 E(kin)=8569.434 temperature=503.219 | | Etotal =-9068.496 grad(E)=45.220 E(BOND)=4471.609 E(ANGL)=2609.226 | | E(DIHE)=3042.492 E(IMPR)=257.071 E(VDW )=410.078 E(ELEC)=-19979.053 | | E(HARM)=0.000 E(CDIH)=28.321 E(NCS )=0.000 E(NOE )=91.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1988.855 E(kin)=8541.847 temperature=501.599 | | Etotal =-10530.702 grad(E)=39.776 E(BOND)=3258.147 E(ANGL)=2528.780 | | E(DIHE)=2912.620 E(IMPR)=232.914 E(VDW )=460.921 E(ELEC)=-20047.775 | | E(HARM)=0.000 E(CDIH)=28.767 E(NCS )=0.000 E(NOE )=94.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1660.781 E(kin)=8688.181 temperature=510.192 | | Etotal =-10348.962 grad(E)=39.865 E(BOND)=3312.319 E(ANGL)=2530.930 | | E(DIHE)=2949.368 E(IMPR)=243.110 E(VDW )=470.301 E(ELEC)=-19978.380 | | E(HARM)=0.000 E(CDIH)=24.609 E(NCS )=0.000 E(NOE )=98.780 | | 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 50 steps ----------------------- | E(kin)+E(total)=356.113 E(kin)=249.829 temperature=14.671 | | Etotal =223.813 grad(E)=1.177 E(BOND)=148.389 E(ANGL)=80.048 | | E(DIHE)=33.945 E(IMPR)=7.826 E(VDW )=16.542 E(ELEC)=51.682 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1982.994 E(kin)=8525.756 temperature=500.654 | | Etotal =-10508.750 grad(E)=39.233 E(BOND)=3201.412 E(ANGL)=2508.105 | | E(DIHE)=2910.556 E(IMPR)=224.142 E(VDW )=492.128 E(ELEC)=-19961.063 | | E(HARM)=0.000 E(CDIH)=22.625 E(NCS )=0.000 E(NOE )=93.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.788 E(kin)=8512.137 temperature=499.854 | | Etotal =-10520.925 grad(E)=39.382 E(BOND)=3240.824 E(ANGL)=2493.684 | | E(DIHE)=2912.649 E(IMPR)=221.745 E(VDW )=480.492 E(ELEC)=-19986.440 | | E(HARM)=0.000 E(CDIH)=21.365 E(NCS )=0.000 E(NOE )=94.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.295 E(kin)=66.958 temperature=3.932 | | Etotal =67.710 grad(E)=0.312 E(BOND)=45.423 E(ANGL)=36.559 | | E(DIHE)=8.972 E(IMPR)=5.632 E(VDW )=15.853 E(ELEC)=37.305 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1834.785 E(kin)=8600.159 temperature=505.023 | | Etotal =-10434.944 grad(E)=39.623 E(BOND)=3276.571 E(ANGL)=2512.307 | | E(DIHE)=2931.008 E(IMPR)=232.427 E(VDW )=475.396 E(ELEC)=-19982.410 | | E(HARM)=0.000 E(CDIH)=22.987 E(NCS )=0.000 E(NOE )=96.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=306.487 E(kin)=202.970 temperature=11.919 | | Etotal =186.363 grad(E)=0.894 E(BOND)=115.409 E(ANGL)=64.953 | | E(DIHE)=30.878 E(IMPR)=12.673 E(VDW )=16.983 E(ELEC)=45.250 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2007.464 E(kin)=8540.869 temperature=501.542 | | Etotal =-10548.332 grad(E)=39.090 E(BOND)=3138.316 E(ANGL)=2531.971 | | E(DIHE)=2892.577 E(IMPR)=239.853 E(VDW )=533.460 E(ELEC)=-20014.203 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=108.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.406 E(kin)=8518.517 temperature=500.229 | | Etotal =-10477.924 grad(E)=39.292 E(BOND)=3210.618 E(ANGL)=2489.587 | | E(DIHE)=2915.644 E(IMPR)=233.086 E(VDW )=480.500 E(ELEC)=-19930.086 | | E(HARM)=0.000 E(CDIH)=22.326 E(NCS )=0.000 E(NOE )=100.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.766 E(kin)=55.887 temperature=3.282 | | Etotal =61.913 grad(E)=0.167 E(BOND)=54.505 E(ANGL)=42.366 | | E(DIHE)=9.992 E(IMPR)=4.762 E(VDW )=48.000 E(ELEC)=46.656 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1876.325 E(kin)=8572.945 temperature=503.425 | | Etotal =-10449.270 grad(E)=39.513 E(BOND)=3254.587 E(ANGL)=2504.734 | | E(DIHE)=2925.887 E(IMPR)=232.647 E(VDW )=477.097 E(ELEC)=-19964.969 | | E(HARM)=0.000 E(CDIH)=22.767 E(NCS )=0.000 E(NOE )=97.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.744 E(kin)=173.167 temperature=10.169 | | Etotal =157.615 grad(E)=0.753 E(BOND)=104.098 E(ANGL)=59.377 | | E(DIHE)=26.858 E(IMPR)=10.711 E(VDW )=31.082 E(ELEC)=51.953 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=5.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2082.254 E(kin)=8440.522 temperature=495.649 | | Etotal =-10522.776 grad(E)=39.322 E(BOND)=3168.721 E(ANGL)=2488.846 | | E(DIHE)=2891.627 E(IMPR)=226.302 E(VDW )=472.335 E(ELEC)=-19894.734 | | E(HARM)=0.000 E(CDIH)=19.763 E(NCS )=0.000 E(NOE )=104.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2059.996 E(kin)=8523.376 temperature=500.514 | | Etotal =-10583.372 grad(E)=39.081 E(BOND)=3193.105 E(ANGL)=2500.324 | | E(DIHE)=2889.109 E(IMPR)=228.275 E(VDW )=520.654 E(ELEC)=-20034.511 | | E(HARM)=0.000 E(CDIH)=22.213 E(NCS )=0.000 E(NOE )=97.458 | | 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)=37.742 E(kin)=56.196 temperature=3.300 | | Etotal =63.323 grad(E)=0.275 E(BOND)=53.588 E(ANGL)=29.175 | | E(DIHE)=8.818 E(IMPR)=7.877 E(VDW )=64.940 E(ELEC)=65.730 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=8.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1922.243 E(kin)=8560.553 temperature=502.697 | | Etotal =-10482.796 grad(E)=39.405 E(BOND)=3239.217 E(ANGL)=2503.631 | | E(DIHE)=2916.693 E(IMPR)=231.554 E(VDW )=487.987 E(ELEC)=-19982.354 | | E(HARM)=0.000 E(CDIH)=22.629 E(NCS )=0.000 E(NOE )=97.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.708 E(kin)=154.079 temperature=9.048 | | Etotal =151.678 grad(E)=0.692 E(BOND)=97.744 E(ANGL)=53.485 | | E(DIHE)=28.532 E(IMPR)=10.254 E(VDW )=46.202 E(ELEC)=63.334 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.05353 0.02963 0.03167 ang. mom. [amu A/ps] : -81260.90411 167825.68929 303638.26345 kin. ener. [Kcal/mol] : 1.62053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2361.252 E(kin)=8074.313 temperature=474.144 | | Etotal =-10435.564 grad(E)=38.651 E(BOND)=3099.263 E(ANGL)=2554.994 | | E(DIHE)=2891.627 E(IMPR)=316.823 E(VDW )=472.335 E(ELEC)=-19894.734 | | E(HARM)=0.000 E(CDIH)=19.763 E(NCS )=0.000 E(NOE )=104.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2815.754 E(kin)=8073.479 temperature=474.095 | | Etotal =-10889.233 grad(E)=36.854 E(BOND)=2841.630 E(ANGL)=2380.438 | | E(DIHE)=2890.608 E(IMPR)=266.233 E(VDW )=472.648 E(ELEC)=-19857.520 | | E(HARM)=0.000 E(CDIH)=13.017 E(NCS )=0.000 E(NOE )=103.712 | | 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)=-2776.419 E(kin)=8140.982 temperature=478.059 | | Etotal =-10917.401 grad(E)=36.799 E(BOND)=2890.409 E(ANGL)=2351.387 | | E(DIHE)=2885.933 E(IMPR)=274.551 E(VDW )=453.544 E(ELEC)=-19888.784 | | E(HARM)=0.000 E(CDIH)=18.420 E(NCS )=0.000 E(NOE )=97.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.276 E(kin)=118.448 temperature=6.956 | | Etotal =77.213 grad(E)=0.355 E(BOND)=72.967 E(ANGL)=48.032 | | E(DIHE)=9.812 E(IMPR)=15.738 E(VDW )=15.374 E(ELEC)=69.412 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=7.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2912.973 E(kin)=7996.262 temperature=469.561 | | Etotal =-10909.235 grad(E)=36.879 E(BOND)=2869.133 E(ANGL)=2362.969 | | E(DIHE)=2871.534 E(IMPR)=256.281 E(VDW )=544.541 E(ELEC)=-19933.965 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=99.731 | | 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)=-2865.662 E(kin)=8100.093 temperature=475.658 | | Etotal =-10965.755 grad(E)=36.686 E(BOND)=2869.898 E(ANGL)=2330.051 | | E(DIHE)=2895.343 E(IMPR)=252.905 E(VDW )=491.525 E(ELEC)=-19925.798 | | E(HARM)=0.000 E(CDIH)=22.083 E(NCS )=0.000 E(NOE )=98.238 | | 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)=34.213 E(kin)=56.598 temperature=3.324 | | Etotal =63.342 grad(E)=0.345 E(BOND)=67.125 E(ANGL)=35.341 | | E(DIHE)=11.909 E(IMPR)=8.183 E(VDW )=26.576 E(ELEC)=48.997 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2821.040 E(kin)=8120.537 temperature=476.859 | | Etotal =-10941.578 grad(E)=36.743 E(BOND)=2880.154 E(ANGL)=2340.719 | | E(DIHE)=2890.638 E(IMPR)=263.728 E(VDW )=472.534 E(ELEC)=-19907.291 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=97.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.436 E(kin)=95.051 temperature=5.582 | | Etotal =74.643 grad(E)=0.355 E(BOND)=70.853 E(ANGL)=43.495 | | E(DIHE)=11.883 E(IMPR)=16.567 E(VDW )=28.844 E(ELEC)=62.864 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=9.355 | | 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 714058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2794.086 E(kin)=8143.365 temperature=478.199 | | Etotal =-10937.451 grad(E)=36.556 E(BOND)=2843.426 E(ANGL)=2374.493 | | E(DIHE)=2895.486 E(IMPR)=261.440 E(VDW )=585.711 E(ELEC)=-20010.408 | | E(HARM)=0.000 E(CDIH)=21.015 E(NCS )=0.000 E(NOE )=91.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.737 E(kin)=8076.905 temperature=474.296 | | Etotal =-10945.642 grad(E)=36.599 E(BOND)=2860.348 E(ANGL)=2361.144 | | E(DIHE)=2872.884 E(IMPR)=253.677 E(VDW )=581.465 E(ELEC)=-19990.775 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=98.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.486 E(kin)=48.734 temperature=2.862 | | Etotal =57.930 grad(E)=0.212 E(BOND)=73.518 E(ANGL)=32.731 | | E(DIHE)=10.935 E(IMPR)=7.618 E(VDW )=22.203 E(ELEC)=45.891 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2836.939 E(kin)=8105.993 temperature=476.005 | | Etotal =-10942.933 grad(E)=36.695 E(BOND)=2873.552 E(ANGL)=2347.527 | | E(DIHE)=2884.720 E(IMPR)=260.378 E(VDW )=508.844 E(ELEC)=-19935.119 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=97.862 | | 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 150 steps ----------------------- | E(kin)+E(total)=85.416 E(kin)=85.075 temperature=4.996 | | Etotal =69.546 grad(E)=0.321 E(BOND)=72.357 E(ANGL)=41.365 | | E(DIHE)=14.284 E(IMPR)=14.992 E(VDW )=57.930 E(ELEC)=69.896 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2733.456 E(kin)=8027.975 temperature=471.423 | | Etotal =-10761.432 grad(E)=36.985 E(BOND)=2934.829 E(ANGL)=2430.147 | | E(DIHE)=2896.392 E(IMPR)=254.834 E(VDW )=500.798 E(ELEC)=-19895.112 | | E(HARM)=0.000 E(CDIH)=19.074 E(NCS )=0.000 E(NOE )=97.607 | | 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)=-2802.684 E(kin)=8079.720 temperature=474.462 | | Etotal =-10882.404 grad(E)=36.669 E(BOND)=2867.348 E(ANGL)=2359.346 | | E(DIHE)=2889.835 E(IMPR)=255.806 E(VDW )=602.837 E(ELEC)=-19979.464 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=101.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.726 E(kin)=49.904 temperature=2.931 | | Etotal =58.728 grad(E)=0.226 E(BOND)=65.635 E(ANGL)=38.950 | | E(DIHE)=12.451 E(IMPR)=7.259 E(VDW )=37.220 E(ELEC)=69.385 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=7.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2828.376 E(kin)=8099.425 temperature=475.619 | | Etotal =-10927.800 grad(E)=36.688 E(BOND)=2872.001 E(ANGL)=2350.482 | | E(DIHE)=2885.999 E(IMPR)=259.235 E(VDW )=532.342 E(ELEC)=-19946.205 | | E(HARM)=0.000 E(CDIH)=19.598 E(NCS )=0.000 E(NOE )=98.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=76.451 E(kin)=78.616 temperature=4.617 | | Etotal =71.949 grad(E)=0.301 E(BOND)=70.787 E(ANGL)=41.094 | | E(DIHE)=14.025 E(IMPR)=13.626 E(VDW )=67.229 E(ELEC)=72.363 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=8.335 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.01973 0.04380 0.00774 ang. mom. [amu A/ps] : 197089.68199 100950.80358-257696.93280 kin. ener. [Kcal/mol] : 0.80808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3202.003 E(kin)=7439.949 temperature=436.893 | | Etotal =-10641.952 grad(E)=36.557 E(BOND)=2884.354 E(ANGL)=2498.169 | | E(DIHE)=2896.392 E(IMPR)=356.767 E(VDW )=500.798 E(ELEC)=-19895.112 | | E(HARM)=0.000 E(CDIH)=19.074 E(NCS )=0.000 E(NOE )=97.607 | | 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 712653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3492.604 E(kin)=7666.495 temperature=450.196 | | Etotal =-11159.099 grad(E)=34.831 E(BOND)=2599.007 E(ANGL)=2205.481 | | E(DIHE)=2880.570 E(IMPR)=292.834 E(VDW )=489.046 E(ELEC)=-19742.026 | | E(HARM)=0.000 E(CDIH)=30.621 E(NCS )=0.000 E(NOE )=85.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3456.205 E(kin)=7700.939 temperature=452.219 | | Etotal =-11157.144 grad(E)=34.600 E(BOND)=2640.525 E(ANGL)=2214.604 | | E(DIHE)=2892.935 E(IMPR)=298.937 E(VDW )=533.932 E(ELEC)=-19856.510 | | E(HARM)=0.000 E(CDIH)=23.191 E(NCS )=0.000 E(NOE )=95.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.331 E(kin)=98.509 temperature=5.785 | | Etotal =98.015 grad(E)=0.627 E(BOND)=71.345 E(ANGL)=64.143 | | E(DIHE)=13.342 E(IMPR)=17.111 E(VDW )=36.167 E(ELEC)=64.541 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=6.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3551.439 E(kin)=7632.732 temperature=448.213 | | Etotal =-11184.171 grad(E)=34.716 E(BOND)=2707.582 E(ANGL)=2166.772 | | E(DIHE)=2876.119 E(IMPR)=303.966 E(VDW )=458.013 E(ELEC)=-19804.401 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=93.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3513.000 E(kin)=7670.655 temperature=450.440 | | Etotal =-11183.655 grad(E)=34.464 E(BOND)=2624.205 E(ANGL)=2198.876 | | E(DIHE)=2864.033 E(IMPR)=287.491 E(VDW )=493.631 E(ELEC)=-19767.458 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=98.687 | | 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)=32.509 E(kin)=71.479 temperature=4.197 | | Etotal =82.085 grad(E)=0.559 E(BOND)=64.811 E(ANGL)=49.008 | | E(DIHE)=6.744 E(IMPR)=17.765 E(VDW )=25.576 E(ELEC)=59.366 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=5.799 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3484.603 E(kin)=7685.797 temperature=451.330 | | Etotal =-11170.400 grad(E)=34.532 E(BOND)=2632.365 E(ANGL)=2206.740 | | E(DIHE)=2878.484 E(IMPR)=293.214 E(VDW )=513.781 E(ELEC)=-19811.984 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=96.964 | | 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 100 steps ----------------------- | E(kin)+E(total)=75.433 E(kin)=87.384 temperature=5.131 | | Etotal =91.368 grad(E)=0.598 E(BOND)=68.643 E(ANGL)=57.619 | | E(DIHE)=17.905 E(IMPR)=18.356 E(VDW )=37.244 E(ELEC)=76.338 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3641.298 E(kin)=7641.918 temperature=448.753 | | Etotal =-11283.216 grad(E)=34.371 E(BOND)=2666.792 E(ANGL)=2205.418 | | E(DIHE)=2877.283 E(IMPR)=291.245 E(VDW )=435.765 E(ELEC)=-19869.096 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=94.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.098 E(kin)=7673.432 temperature=450.604 | | Etotal =-11284.530 grad(E)=34.394 E(BOND)=2616.513 E(ANGL)=2201.860 | | E(DIHE)=2886.701 E(IMPR)=290.994 E(VDW )=464.677 E(ELEC)=-19868.624 | | E(HARM)=0.000 E(CDIH)=21.787 E(NCS )=0.000 E(NOE )=101.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.158 E(kin)=49.100 temperature=2.883 | | Etotal =57.537 grad(E)=0.407 E(BOND)=56.743 E(ANGL)=49.352 | | E(DIHE)=10.238 E(IMPR)=11.312 E(VDW )=16.988 E(ELEC)=47.505 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=10.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3526.768 E(kin)=7681.675 temperature=451.088 | | Etotal =-11208.443 grad(E)=34.486 E(BOND)=2627.081 E(ANGL)=2205.113 | | E(DIHE)=2881.223 E(IMPR)=292.474 E(VDW )=497.413 E(ELEC)=-19830.864 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=98.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.478 E(kin)=76.994 temperature=4.521 | | Etotal =97.794 grad(E)=0.546 E(BOND)=65.348 E(ANGL)=55.049 | | E(DIHE)=16.238 E(IMPR)=16.382 E(VDW )=39.456 E(ELEC)=73.145 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=8.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3644.165 E(kin)=7796.877 temperature=457.852 | | Etotal =-11441.041 grad(E)=33.679 E(BOND)=2569.628 E(ANGL)=2207.530 | | E(DIHE)=2892.306 E(IMPR)=283.082 E(VDW )=432.882 E(ELEC)=-19926.710 | | E(HARM)=0.000 E(CDIH)=23.512 E(NCS )=0.000 E(NOE )=76.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.238 E(kin)=7665.835 temperature=450.157 | | Etotal =-11332.074 grad(E)=34.349 E(BOND)=2618.446 E(ANGL)=2193.022 | | E(DIHE)=2891.610 E(IMPR)=302.120 E(VDW )=445.147 E(ELEC)=-19897.529 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=94.615 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.538 E(kin)=62.102 temperature=3.647 | | Etotal =70.784 grad(E)=0.474 E(BOND)=56.132 E(ANGL)=43.964 | | E(DIHE)=8.822 E(IMPR)=9.848 E(VDW )=21.847 E(ELEC)=44.886 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.304 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3561.635 E(kin)=7677.715 temperature=450.855 | | Etotal =-11239.351 grad(E)=34.452 E(BOND)=2624.922 E(ANGL)=2202.091 | | E(DIHE)=2883.820 E(IMPR)=294.886 E(VDW )=484.347 E(ELEC)=-19847.530 | | E(HARM)=0.000 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=97.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.241 E(kin)=73.874 temperature=4.338 | | Etotal =106.260 grad(E)=0.532 E(BOND)=63.281 E(ANGL)=52.758 | | E(DIHE)=15.409 E(IMPR)=15.588 E(VDW )=42.416 E(ELEC)=73.141 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=8.752 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.02273 -0.02703 -0.08445 ang. mom. [amu A/ps] :-221316.66538 202226.89860 566644.98513 kin. ener. [Kcal/mol] : 2.86042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3981.892 E(kin)=7329.735 temperature=430.421 | | Etotal =-11311.627 grad(E)=33.345 E(BOND)=2525.227 E(ANGL)=2268.113 | | E(DIHE)=2892.306 E(IMPR)=396.314 E(VDW )=432.882 E(ELEC)=-19926.710 | | E(HARM)=0.000 E(CDIH)=23.512 E(NCS )=0.000 E(NOE )=76.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4410.224 E(kin)=7326.537 temperature=430.233 | | Etotal =-11736.760 grad(E)=32.422 E(BOND)=2404.790 E(ANGL)=2064.649 | | E(DIHE)=2867.668 E(IMPR)=294.849 E(VDW )=390.174 E(ELEC)=-19890.210 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=110.754 | | 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)=-4260.367 E(kin)=7289.387 temperature=428.051 | | Etotal =-11549.754 grad(E)=32.858 E(BOND)=2464.398 E(ANGL)=2085.384 | | E(DIHE)=2885.830 E(IMPR)=335.400 E(VDW )=435.628 E(ELEC)=-19870.551 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=96.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.036 E(kin)=41.609 temperature=2.443 | | Etotal =109.278 grad(E)=0.239 E(BOND)=43.615 E(ANGL)=50.712 | | E(DIHE)=14.780 E(IMPR)=27.996 E(VDW )=20.791 E(ELEC)=30.726 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=8.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4460.073 E(kin)=7261.514 temperature=426.415 | | Etotal =-11721.587 grad(E)=32.260 E(BOND)=2443.929 E(ANGL)=2018.704 | | E(DIHE)=2889.962 E(IMPR)=310.193 E(VDW )=520.114 E(ELEC)=-20013.087 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=92.373 | | 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)=-4452.604 E(kin)=7241.723 temperature=425.252 | | Etotal =-11694.327 grad(E)=32.595 E(BOND)=2429.385 E(ANGL)=2053.147 | | E(DIHE)=2879.398 E(IMPR)=304.775 E(VDW )=457.975 E(ELEC)=-19933.595 | | E(HARM)=0.000 E(CDIH)=16.571 E(NCS )=0.000 E(NOE )=98.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.264 E(kin)=28.403 temperature=1.668 | | Etotal =27.693 grad(E)=0.154 E(BOND)=32.688 E(ANGL)=29.408 | | E(DIHE)=6.721 E(IMPR)=11.371 E(VDW )=41.867 E(ELEC)=33.294 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=9.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4356.486 E(kin)=7265.555 temperature=426.652 | | Etotal =-11622.041 grad(E)=32.727 E(BOND)=2446.892 E(ANGL)=2069.265 | | E(DIHE)=2882.614 E(IMPR)=320.087 E(VDW )=446.802 E(ELEC)=-19902.073 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=97.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.376 E(kin)=42.860 temperature=2.517 | | Etotal =107.609 grad(E)=0.240 E(BOND)=42.331 E(ANGL)=44.476 | | E(DIHE)=11.923 E(IMPR)=26.287 E(VDW )=34.891 E(ELEC)=44.944 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=8.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4513.203 E(kin)=7209.910 temperature=423.384 | | Etotal =-11723.113 grad(E)=32.510 E(BOND)=2441.833 E(ANGL)=1998.590 | | E(DIHE)=2885.708 E(IMPR)=315.075 E(VDW )=521.002 E(ELEC)=-20011.453 | | E(HARM)=0.000 E(CDIH)=18.994 E(NCS )=0.000 E(NOE )=107.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4458.095 E(kin)=7243.541 temperature=425.359 | | Etotal =-11701.636 grad(E)=32.523 E(BOND)=2426.297 E(ANGL)=2036.561 | | E(DIHE)=2884.060 E(IMPR)=302.036 E(VDW )=546.665 E(ELEC)=-20012.653 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=99.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.041 E(kin)=39.350 temperature=2.311 | | Etotal =56.378 grad(E)=0.186 E(BOND)=27.435 E(ANGL)=36.921 | | E(DIHE)=6.668 E(IMPR)=7.526 E(VDW )=59.652 E(ELEC)=27.184 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4390.355 E(kin)=7258.217 temperature=426.221 | | Etotal =-11648.572 grad(E)=32.659 E(BOND)=2440.027 E(ANGL)=2058.364 | | E(DIHE)=2883.096 E(IMPR)=314.070 E(VDW )=480.090 E(ELEC)=-19938.933 | | E(HARM)=0.000 E(CDIH)=16.497 E(NCS )=0.000 E(NOE )=98.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.462 E(kin)=42.994 temperature=2.525 | | Etotal =100.931 grad(E)=0.244 E(BOND)=39.239 E(ANGL)=44.842 | | E(DIHE)=10.490 E(IMPR)=23.494 E(VDW )=64.914 E(ELEC)=65.652 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=7.560 | | 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 714739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4434.607 E(kin)=7233.123 temperature=424.747 | | Etotal =-11667.730 grad(E)=32.588 E(BOND)=2457.892 E(ANGL)=2081.490 | | E(DIHE)=2874.649 E(IMPR)=304.853 E(VDW )=570.414 E(ELEC)=-20078.808 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=99.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4491.317 E(kin)=7228.032 temperature=424.448 | | Etotal =-11719.349 grad(E)=32.483 E(BOND)=2416.891 E(ANGL)=2019.122 | | E(DIHE)=2896.261 E(IMPR)=315.173 E(VDW )=521.740 E(ELEC)=-20004.692 | | E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=98.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.779 E(kin)=38.114 temperature=2.238 | | Etotal =50.678 grad(E)=0.212 E(BOND)=37.260 E(ANGL)=36.503 | | E(DIHE)=13.849 E(IMPR)=5.950 E(VDW )=36.649 E(ELEC)=27.597 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=10.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4415.596 E(kin)=7250.671 temperature=425.778 | | Etotal =-11666.266 grad(E)=32.615 E(BOND)=2434.243 E(ANGL)=2048.553 | | E(DIHE)=2886.387 E(IMPR)=314.346 E(VDW )=490.502 E(ELEC)=-19955.373 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=98.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.155 E(kin)=43.822 temperature=2.573 | | Etotal =96.029 grad(E)=0.248 E(BOND)=40.028 E(ANGL)=46.151 | | E(DIHE)=12.766 E(IMPR)=20.568 E(VDW )=61.818 E(ELEC)=65.068 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=8.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.04663 -0.01767 0.02295 ang. mom. [amu A/ps] :-127465.82351 -54833.42899-129811.76520 kin. ener. [Kcal/mol] : 1.02881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4619.148 E(kin)=6910.583 temperature=405.807 | | Etotal =-11529.732 grad(E)=32.347 E(BOND)=2415.403 E(ANGL)=2140.038 | | E(DIHE)=2874.649 E(IMPR)=426.794 E(VDW )=570.414 E(ELEC)=-20078.808 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=99.652 | | 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 715577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5227.346 E(kin)=6887.690 temperature=404.463 | | Etotal =-12115.036 grad(E)=31.220 E(BOND)=2319.205 E(ANGL)=1878.784 | | E(DIHE)=2871.766 E(IMPR)=336.624 E(VDW )=487.043 E(ELEC)=-20123.522 | | E(HARM)=0.000 E(CDIH)=22.706 E(NCS )=0.000 E(NOE )=92.359 | | 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)=-5036.677 E(kin)=6885.706 temperature=404.346 | | Etotal =-11922.383 grad(E)=31.457 E(BOND)=2313.317 E(ANGL)=1957.934 | | E(DIHE)=2871.553 E(IMPR)=349.916 E(VDW )=527.092 E(ELEC)=-20060.423 | | E(HARM)=0.000 E(CDIH)=18.391 E(NCS )=0.000 E(NOE )=99.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.006 E(kin)=56.656 temperature=3.327 | | Etotal =131.451 grad(E)=0.255 E(BOND)=40.219 E(ANGL)=50.057 | | E(DIHE)=11.892 E(IMPR)=19.978 E(VDW )=26.766 E(ELEC)=34.106 | | E(HARM)=0.000 E(CDIH)=5.490 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 | ------------------------------------------------------------------------------- NBONDS: found 714665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5288.368 E(kin)=6755.058 temperature=396.674 | | Etotal =-12043.426 grad(E)=31.212 E(BOND)=2328.956 E(ANGL)=1930.508 | | E(DIHE)=2887.932 E(IMPR)=303.427 E(VDW )=553.312 E(ELEC)=-20145.011 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=82.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5262.991 E(kin)=6815.013 temperature=400.195 | | Etotal =-12078.005 grad(E)=31.217 E(BOND)=2281.907 E(ANGL)=1910.059 | | E(DIHE)=2877.258 E(IMPR)=318.783 E(VDW )=473.352 E(ELEC)=-20054.253 | | E(HARM)=0.000 E(CDIH)=18.662 E(NCS )=0.000 E(NOE )=96.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.745 E(kin)=37.251 temperature=2.187 | | Etotal =41.910 grad(E)=0.171 E(BOND)=31.466 E(ANGL)=24.032 | | E(DIHE)=7.876 E(IMPR)=9.028 E(VDW )=40.276 E(ELEC)=58.357 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=5.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5149.834 E(kin)=6850.360 temperature=402.271 | | Etotal =-12000.194 grad(E)=31.337 E(BOND)=2297.612 E(ANGL)=1933.997 | | E(DIHE)=2874.405 E(IMPR)=334.349 E(VDW )=500.222 E(ELEC)=-20057.338 | | E(HARM)=0.000 E(CDIH)=18.527 E(NCS )=0.000 E(NOE )=98.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.151 E(kin)=59.566 temperature=3.498 | | Etotal =124.789 grad(E)=0.248 E(BOND)=39.376 E(ANGL)=45.985 | | E(DIHE)=10.481 E(IMPR)=21.969 E(VDW )=43.489 E(ELEC)=47.895 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5357.722 E(kin)=6818.720 temperature=400.413 | | Etotal =-12176.443 grad(E)=31.177 E(BOND)=2281.823 E(ANGL)=1928.822 | | E(DIHE)=2895.285 E(IMPR)=306.982 E(VDW )=535.826 E(ELEC)=-20242.061 | | E(HARM)=0.000 E(CDIH)=21.779 E(NCS )=0.000 E(NOE )=95.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5279.213 E(kin)=6822.516 temperature=400.636 | | Etotal =-12101.729 grad(E)=31.228 E(BOND)=2285.750 E(ANGL)=1922.370 | | E(DIHE)=2892.482 E(IMPR)=314.316 E(VDW )=531.252 E(ELEC)=-20162.433 | | E(HARM)=0.000 E(CDIH)=17.742 E(NCS )=0.000 E(NOE )=96.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.088 E(kin)=28.782 temperature=1.690 | | Etotal =47.587 grad(E)=0.103 E(BOND)=39.345 E(ANGL)=24.044 | | E(DIHE)=3.186 E(IMPR)=8.707 E(VDW )=20.173 E(ELEC)=40.168 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5192.960 E(kin)=6841.078 temperature=401.726 | | Etotal =-12034.039 grad(E)=31.301 E(BOND)=2293.658 E(ANGL)=1930.121 | | E(DIHE)=2880.431 E(IMPR)=327.672 E(VDW )=510.565 E(ELEC)=-20092.370 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=97.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.168 E(kin)=53.046 temperature=3.115 | | Etotal =115.877 grad(E)=0.217 E(BOND)=39.761 E(ANGL)=40.404 | | E(DIHE)=12.216 E(IMPR)=20.885 E(VDW )=40.131 E(ELEC)=67.242 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5301.990 E(kin)=6810.901 temperature=399.954 | | Etotal =-12112.892 grad(E)=31.559 E(BOND)=2316.373 E(ANGL)=1984.668 | | E(DIHE)=2881.862 E(IMPR)=326.852 E(VDW )=566.478 E(ELEC)=-20298.656 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=94.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5336.957 E(kin)=6805.492 temperature=399.636 | | Etotal =-12142.449 grad(E)=31.187 E(BOND)=2283.239 E(ANGL)=1922.219 | | E(DIHE)=2886.522 E(IMPR)=321.420 E(VDW )=570.683 E(ELEC)=-20244.169 | | E(HARM)=0.000 E(CDIH)=12.475 E(NCS )=0.000 E(NOE )=105.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.384 E(kin)=30.702 temperature=1.803 | | Etotal =39.933 grad(E)=0.165 E(BOND)=27.577 E(ANGL)=36.045 | | E(DIHE)=4.525 E(IMPR)=10.395 E(VDW )=23.553 E(ELEC)=34.180 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5228.960 E(kin)=6832.182 temperature=401.203 | | Etotal =-12061.142 grad(E)=31.272 E(BOND)=2291.053 E(ANGL)=1928.146 | | E(DIHE)=2881.954 E(IMPR)=326.109 E(VDW )=525.595 E(ELEC)=-20130.319 | | E(HARM)=0.000 E(CDIH)=16.817 E(NCS )=0.000 E(NOE )=99.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.699 E(kin)=50.828 temperature=2.985 | | Etotal =112.574 grad(E)=0.211 E(BOND)=37.366 E(ANGL)=39.508 | | E(DIHE)=11.136 E(IMPR)=19.013 E(VDW )=44.991 E(ELEC)=89.464 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.03799 0.03582 0.07081 ang. mom. [amu A/ps] : 186000.10517 126133.94880-140388.61941 kin. ener. [Kcal/mol] : 2.64245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5576.858 E(kin)=6387.071 temperature=375.065 | | Etotal =-11963.929 grad(E)=31.408 E(BOND)=2277.450 E(ANGL)=2041.812 | | E(DIHE)=2881.862 E(IMPR)=457.593 E(VDW )=566.478 E(ELEC)=-20298.656 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=94.179 | | 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 715232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6115.584 E(kin)=6391.901 temperature=375.349 | | Etotal =-12507.485 grad(E)=30.555 E(BOND)=2201.862 E(ANGL)=1791.232 | | E(DIHE)=2908.194 E(IMPR)=285.164 E(VDW )=497.146 E(ELEC)=-20308.492 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=106.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5896.057 E(kin)=6452.095 temperature=378.883 | | Etotal =-12348.151 grad(E)=30.566 E(BOND)=2201.107 E(ANGL)=1834.868 | | E(DIHE)=2881.802 E(IMPR)=344.169 E(VDW )=528.849 E(ELEC)=-20256.425 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=102.431 | | 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)=156.845 E(kin)=41.331 temperature=2.427 | | Etotal =138.578 grad(E)=0.249 E(BOND)=41.165 E(ANGL)=64.957 | | E(DIHE)=11.464 E(IMPR)=43.768 E(VDW )=23.406 E(ELEC)=38.591 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=6.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6220.257 E(kin)=6362.288 temperature=373.610 | | Etotal =-12582.545 grad(E)=30.386 E(BOND)=2250.597 E(ANGL)=1797.206 | | E(DIHE)=2871.114 E(IMPR)=324.965 E(VDW )=554.710 E(ELEC)=-20496.620 | | E(HARM)=0.000 E(CDIH)=13.106 E(NCS )=0.000 E(NOE )=102.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6145.460 E(kin)=6397.861 temperature=375.699 | | Etotal =-12543.321 grad(E)=30.275 E(BOND)=2173.750 E(ANGL)=1790.929 | | E(DIHE)=2893.786 E(IMPR)=321.603 E(VDW )=533.112 E(ELEC)=-20374.687 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=104.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.585 E(kin)=38.728 temperature=2.274 | | Etotal =57.645 grad(E)=0.235 E(BOND)=35.613 E(ANGL)=19.652 | | E(DIHE)=18.055 E(IMPR)=14.331 E(VDW )=32.763 E(ELEC)=64.943 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6020.759 E(kin)=6424.978 temperature=377.291 | | Etotal =-12445.736 grad(E)=30.421 E(BOND)=2187.429 E(ANGL)=1812.898 | | E(DIHE)=2887.794 E(IMPR)=332.886 E(VDW )=530.981 E(ELEC)=-20315.556 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=103.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.988 E(kin)=48.367 temperature=2.840 | | Etotal =144.174 grad(E)=0.283 E(BOND)=40.847 E(ANGL)=52.778 | | E(DIHE)=16.267 E(IMPR)=34.464 E(VDW )=28.551 E(ELEC)=79.686 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=6.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6298.239 E(kin)=6391.803 temperature=375.343 | | Etotal =-12690.042 grad(E)=30.108 E(BOND)=2175.438 E(ANGL)=1764.007 | | E(DIHE)=2893.442 E(IMPR)=307.771 E(VDW )=531.568 E(ELEC)=-20473.299 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=97.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6263.179 E(kin)=6395.370 temperature=375.552 | | Etotal =-12658.549 grad(E)=30.191 E(BOND)=2165.053 E(ANGL)=1778.777 | | E(DIHE)=2873.012 E(IMPR)=327.709 E(VDW )=529.706 E(ELEC)=-20441.363 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=94.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.065 E(kin)=34.630 temperature=2.034 | | Etotal =40.218 grad(E)=0.216 E(BOND)=36.403 E(ANGL)=24.418 | | E(DIHE)=9.935 E(IMPR)=15.790 E(VDW )=23.256 E(ELEC)=30.462 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6101.565 E(kin)=6415.108 temperature=376.712 | | Etotal =-12516.674 grad(E)=30.344 E(BOND)=2179.970 E(ANGL)=1801.524 | | E(DIHE)=2882.867 E(IMPR)=331.160 E(VDW )=530.556 E(ELEC)=-20357.492 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=100.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.741 E(kin)=46.413 temperature=2.725 | | Etotal =156.400 grad(E)=0.284 E(BOND)=40.808 E(ANGL)=48.109 | | E(DIHE)=16.058 E(IMPR)=29.680 E(VDW )=26.909 E(ELEC)=89.776 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6373.416 E(kin)=6357.390 temperature=373.322 | | Etotal =-12730.806 grad(E)=29.992 E(BOND)=2146.829 E(ANGL)=1791.242 | | E(DIHE)=2870.969 E(IMPR)=322.703 E(VDW )=575.333 E(ELEC)=-20558.011 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=105.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6338.344 E(kin)=6394.455 temperature=375.499 | | Etotal =-12732.799 grad(E)=30.097 E(BOND)=2164.693 E(ANGL)=1789.811 | | E(DIHE)=2888.314 E(IMPR)=315.376 E(VDW )=546.947 E(ELEC)=-20550.570 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=96.168 | | 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)=22.910 E(kin)=36.836 temperature=2.163 | | Etotal =42.379 grad(E)=0.298 E(BOND)=46.517 E(ANGL)=24.127 | | E(DIHE)=9.896 E(IMPR)=13.816 E(VDW )=14.608 E(ELEC)=46.849 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=5.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6160.760 E(kin)=6409.945 temperature=376.408 | | Etotal =-12570.705 grad(E)=30.282 E(BOND)=2176.151 E(ANGL)=1798.596 | | E(DIHE)=2884.228 E(IMPR)=327.214 E(VDW )=534.654 E(ELEC)=-20405.761 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=99.496 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.744 E(kin)=45.109 temperature=2.649 | | Etotal =165.991 grad(E)=0.307 E(BOND)=42.822 E(ANGL)=43.670 | | E(DIHE)=14.948 E(IMPR)=27.480 E(VDW )=25.432 E(ELEC)=116.548 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=7.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.02882 -0.01862 0.03739 ang. mom. [amu A/ps] : 85119.84232 -69144.17458-215727.42460 kin. ener. [Kcal/mol] : 0.87906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6533.227 E(kin)=6050.361 temperature=355.293 | | Etotal =-12583.588 grad(E)=29.932 E(BOND)=2111.358 E(ANGL)=1844.849 | | E(DIHE)=2870.969 E(IMPR)=451.785 E(VDW )=575.333 E(ELEC)=-20558.011 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=105.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7161.843 E(kin)=6042.379 temperature=354.824 | | Etotal =-13204.222 grad(E)=29.026 E(BOND)=2026.531 E(ANGL)=1640.746 | | E(DIHE)=2882.800 E(IMPR)=332.415 E(VDW )=547.526 E(ELEC)=-20746.347 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=95.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6934.033 E(kin)=6037.711 temperature=354.550 | | Etotal =-12971.744 grad(E)=29.374 E(BOND)=2100.121 E(ANGL)=1693.623 | | E(DIHE)=2890.709 E(IMPR)=341.625 E(VDW )=521.707 E(ELEC)=-20635.846 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=100.491 | | 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)=176.410 E(kin)=50.514 temperature=2.966 | | Etotal =142.030 grad(E)=0.249 E(BOND)=38.749 E(ANGL)=39.574 | | E(DIHE)=8.722 E(IMPR)=24.495 E(VDW )=26.905 E(ELEC)=58.480 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=6.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7189.017 E(kin)=6028.422 temperature=354.004 | | Etotal =-13217.439 grad(E)=28.997 E(BOND)=2064.841 E(ANGL)=1650.631 | | E(DIHE)=2885.991 E(IMPR)=302.187 E(VDW )=620.266 E(ELEC)=-20858.042 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=106.440 | | 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)=-7210.767 E(kin)=5963.638 temperature=350.200 | | Etotal =-13174.405 grad(E)=29.042 E(BOND)=2052.577 E(ANGL)=1663.071 | | E(DIHE)=2886.697 E(IMPR)=320.033 E(VDW )=547.226 E(ELEC)=-20756.016 | | E(HARM)=0.000 E(CDIH)=16.510 E(NCS )=0.000 E(NOE )=95.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.979 E(kin)=34.384 temperature=2.019 | | Etotal =38.881 grad(E)=0.118 E(BOND)=23.104 E(ANGL)=20.531 | | E(DIHE)=12.028 E(IMPR)=17.443 E(VDW )=27.700 E(ELEC)=44.361 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7072.400 E(kin)=6000.674 temperature=352.375 | | Etotal =-13073.075 grad(E)=29.208 E(BOND)=2076.349 E(ANGL)=1678.347 | | E(DIHE)=2888.703 E(IMPR)=330.829 E(VDW )=534.466 E(ELEC)=-20695.931 | | E(HARM)=0.000 E(CDIH)=16.168 E(NCS )=0.000 E(NOE )=97.994 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.269 E(kin)=56.909 temperature=3.342 | | Etotal =145.293 grad(E)=0.256 E(BOND)=39.784 E(ANGL)=35.031 | | E(DIHE)=10.695 E(IMPR)=23.847 E(VDW )=30.139 E(ELEC)=79.398 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7369.070 E(kin)=5908.093 temperature=346.938 | | Etotal =-13277.164 grad(E)=29.029 E(BOND)=2111.163 E(ANGL)=1641.976 | | E(DIHE)=2882.256 E(IMPR)=294.904 E(VDW )=772.055 E(ELEC)=-21096.172 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=106.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7331.366 E(kin)=5979.923 temperature=351.156 | | Etotal =-13311.289 grad(E)=28.839 E(BOND)=2051.106 E(ANGL)=1633.344 | | E(DIHE)=2885.832 E(IMPR)=302.572 E(VDW )=729.471 E(ELEC)=-21030.379 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=103.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.096 E(kin)=35.614 temperature=2.091 | | Etotal =40.860 grad(E)=0.177 E(BOND)=32.934 E(ANGL)=33.144 | | E(DIHE)=7.838 E(IMPR)=9.760 E(VDW )=44.353 E(ELEC)=55.405 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7158.722 E(kin)=5993.757 temperature=351.969 | | Etotal =-13152.480 grad(E)=29.085 E(BOND)=2067.934 E(ANGL)=1663.346 | | E(DIHE)=2887.746 E(IMPR)=321.410 E(VDW )=599.468 E(ELEC)=-20807.413 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=99.751 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.871 E(kin)=51.745 temperature=3.039 | | Etotal =165.046 grad(E)=0.291 E(BOND)=39.476 E(ANGL)=40.427 | | E(DIHE)=9.928 E(IMPR)=24.255 E(VDW )=98.548 E(ELEC)=173.444 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7391.858 E(kin)=6012.353 temperature=353.061 | | Etotal =-13404.211 grad(E)=28.622 E(BOND)=2087.420 E(ANGL)=1670.225 | | E(DIHE)=2877.527 E(IMPR)=313.679 E(VDW )=728.379 E(ELEC)=-21200.487 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=103.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7369.119 E(kin)=5965.682 temperature=350.320 | | Etotal =-13334.801 grad(E)=28.706 E(BOND)=2047.288 E(ANGL)=1660.122 | | E(DIHE)=2886.216 E(IMPR)=308.060 E(VDW )=748.759 E(ELEC)=-21100.505 | | E(HARM)=0.000 E(CDIH)=16.752 E(NCS )=0.000 E(NOE )=98.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.701 E(kin)=34.555 temperature=2.029 | | Etotal =37.732 grad(E)=0.257 E(BOND)=28.590 E(ANGL)=28.493 | | E(DIHE)=11.731 E(IMPR)=13.002 E(VDW )=11.865 E(ELEC)=30.782 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=7.624 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7211.321 E(kin)=5986.739 temperature=351.557 | | Etotal =-13198.060 grad(E)=28.990 E(BOND)=2062.773 E(ANGL)=1662.540 | | E(DIHE)=2887.364 E(IMPR)=318.072 E(VDW )=636.791 E(ELEC)=-20880.686 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=99.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.162 E(kin)=49.543 temperature=2.909 | | Etotal =164.374 grad(E)=0.327 E(BOND)=38.118 E(ANGL)=37.824 | | E(DIHE)=10.429 E(IMPR)=22.736 E(VDW )=107.228 E(ELEC)=197.245 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.01819 0.01900 0.02397 ang. mom. [amu A/ps] : 137926.42735 120179.25917 -26671.79007 kin. ener. [Kcal/mol] : 0.43239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7638.349 E(kin)=5627.012 temperature=330.432 | | Etotal =-13265.361 grad(E)=28.605 E(BOND)=2053.484 E(ANGL)=1717.539 | | E(DIHE)=2877.527 E(IMPR)=439.151 E(VDW )=728.379 E(ELEC)=-21200.487 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=103.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8163.419 E(kin)=5537.699 temperature=325.188 | | Etotal =-13701.117 grad(E)=28.009 E(BOND)=1960.880 E(ANGL)=1597.922 | | E(DIHE)=2900.853 E(IMPR)=310.612 E(VDW )=756.391 E(ELEC)=-21343.700 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=103.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8003.181 E(kin)=5597.245 temperature=328.685 | | Etotal =-13600.426 grad(E)=28.084 E(BOND)=1966.596 E(ANGL)=1615.734 | | E(DIHE)=2888.968 E(IMPR)=329.352 E(VDW )=756.012 E(ELEC)=-21271.142 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=99.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.461 E(kin)=56.008 temperature=3.289 | | Etotal =126.245 grad(E)=0.297 E(BOND)=33.795 E(ANGL)=43.637 | | E(DIHE)=11.070 E(IMPR)=34.629 E(VDW )=22.318 E(ELEC)=67.050 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=9.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8288.439 E(kin)=5566.802 temperature=326.897 | | Etotal =-13855.241 grad(E)=27.725 E(BOND)=1946.687 E(ANGL)=1545.416 | | E(DIHE)=2897.154 E(IMPR)=292.582 E(VDW )=683.995 E(ELEC)=-21347.922 | | E(HARM)=0.000 E(CDIH)=12.216 E(NCS )=0.000 E(NOE )=114.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8249.895 E(kin)=5550.627 temperature=325.947 | | Etotal =-13800.522 grad(E)=27.749 E(BOND)=1929.914 E(ANGL)=1574.714 | | E(DIHE)=2899.545 E(IMPR)=302.088 E(VDW )=738.109 E(ELEC)=-21358.235 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=97.554 | | 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)=44.395 E(kin)=31.198 temperature=1.832 | | Etotal =45.679 grad(E)=0.158 E(BOND)=31.778 E(ANGL)=24.979 | | E(DIHE)=8.231 E(IMPR)=11.808 E(VDW )=33.002 E(ELEC)=43.356 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=8.702 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8126.538 E(kin)=5573.936 temperature=327.316 | | Etotal =-13700.474 grad(E)=27.916 E(BOND)=1948.255 E(ANGL)=1595.224 | | E(DIHE)=2894.257 E(IMPR)=315.720 E(VDW )=747.060 E(ELEC)=-21314.688 | | E(HARM)=0.000 E(CDIH)=15.026 E(NCS )=0.000 E(NOE )=98.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.462 E(kin)=50.975 temperature=2.993 | | Etotal =137.920 grad(E)=0.291 E(BOND)=37.581 E(ANGL)=41.046 | | E(DIHE)=11.096 E(IMPR)=29.243 E(VDW )=29.559 E(ELEC)=71.302 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=9.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8356.775 E(kin)=5584.748 temperature=327.951 | | Etotal =-13941.523 grad(E)=27.563 E(BOND)=1924.095 E(ANGL)=1522.469 | | E(DIHE)=2893.805 E(IMPR)=312.657 E(VDW )=742.254 E(ELEC)=-21441.038 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=93.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8336.501 E(kin)=5543.014 temperature=325.500 | | Etotal =-13879.515 grad(E)=27.659 E(BOND)=1923.882 E(ANGL)=1557.578 | | E(DIHE)=2892.586 E(IMPR)=300.579 E(VDW )=742.829 E(ELEC)=-21408.510 | | E(HARM)=0.000 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=97.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.082 E(kin)=27.555 temperature=1.618 | | Etotal =28.724 grad(E)=0.152 E(BOND)=26.729 E(ANGL)=19.504 | | E(DIHE)=10.844 E(IMPR)=9.634 E(VDW )=26.152 E(ELEC)=30.677 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=6.553 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8196.525 E(kin)=5563.629 temperature=326.710 | | Etotal =-13760.154 grad(E)=27.830 E(BOND)=1940.131 E(ANGL)=1582.676 | | E(DIHE)=2893.700 E(IMPR)=310.673 E(VDW )=745.650 E(ELEC)=-21345.962 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=98.288 | | 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)=171.704 E(kin)=46.881 temperature=2.753 | | Etotal =141.703 grad(E)=0.281 E(BOND)=36.218 E(ANGL)=39.559 | | E(DIHE)=11.041 E(IMPR)=25.534 E(VDW )=28.539 E(ELEC)=75.227 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=8.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8348.009 E(kin)=5572.344 temperature=327.222 | | Etotal =-13920.353 grad(E)=27.558 E(BOND)=1898.912 E(ANGL)=1551.945 | | E(DIHE)=2888.901 E(IMPR)=301.994 E(VDW )=731.427 E(ELEC)=-21407.886 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=102.677 | | 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)=-8389.799 E(kin)=5533.086 temperature=324.917 | | Etotal =-13922.885 grad(E)=27.625 E(BOND)=1932.456 E(ANGL)=1566.361 | | E(DIHE)=2873.986 E(IMPR)=302.592 E(VDW )=736.917 E(ELEC)=-21449.713 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=100.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.347 E(kin)=35.083 temperature=2.060 | | Etotal =45.206 grad(E)=0.207 E(BOND)=27.143 E(ANGL)=20.704 | | E(DIHE)=12.141 E(IMPR)=9.256 E(VDW )=32.825 E(ELEC)=53.245 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8244.844 E(kin)=5555.993 temperature=326.262 | | Etotal =-13800.837 grad(E)=27.779 E(BOND)=1938.212 E(ANGL)=1578.597 | | E(DIHE)=2888.771 E(IMPR)=308.653 E(VDW )=743.467 E(ELEC)=-21371.900 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=98.906 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.306 E(kin)=46.163 temperature=2.711 | | Etotal =143.304 grad(E)=0.279 E(BOND)=34.337 E(ANGL)=36.479 | | E(DIHE)=14.183 E(IMPR)=22.861 E(VDW )=29.908 E(ELEC)=83.495 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.03714 -0.03909 0.02926 ang. mom. [amu A/ps] : 173558.24694 90603.31070 -69913.96659 kin. ener. [Kcal/mol] : 1.28475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8699.154 E(kin)=5082.365 temperature=298.449 | | Etotal =-13781.519 grad(E)=27.735 E(BOND)=1869.676 E(ANGL)=1601.429 | | E(DIHE)=2888.901 E(IMPR)=420.581 E(VDW )=731.427 E(ELEC)=-21407.886 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=102.677 | | 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 726135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9189.261 E(kin)=5135.829 temperature=301.589 | | Etotal =-14325.091 grad(E)=27.051 E(BOND)=1838.244 E(ANGL)=1433.706 | | E(DIHE)=2896.150 E(IMPR)=292.936 E(VDW )=888.331 E(ELEC)=-21786.028 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=98.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.571 E(kin)=5169.705 temperature=303.578 | | Etotal =-14191.276 grad(E)=27.032 E(BOND)=1840.753 E(ANGL)=1506.341 | | E(DIHE)=2877.720 E(IMPR)=309.540 E(VDW )=798.291 E(ELEC)=-21635.936 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=98.586 | | 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)=167.376 E(kin)=48.714 temperature=2.861 | | Etotal =140.669 grad(E)=0.313 E(BOND)=26.931 E(ANGL)=46.615 | | E(DIHE)=10.792 E(IMPR)=23.879 E(VDW )=44.661 E(ELEC)=112.456 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=4.396 | | 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 727361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9282.918 E(kin)=5140.932 temperature=301.889 | | Etotal =-14423.849 grad(E)=26.650 E(BOND)=1800.951 E(ANGL)=1448.643 | | E(DIHE)=2871.395 E(IMPR)=292.787 E(VDW )=847.573 E(ELEC)=-21805.237 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=105.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9279.095 E(kin)=5120.351 temperature=300.680 | | Etotal =-14399.446 grad(E)=26.692 E(BOND)=1804.087 E(ANGL)=1446.037 | | E(DIHE)=2890.012 E(IMPR)=290.764 E(VDW )=861.145 E(ELEC)=-21805.050 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=98.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.159 E(kin)=34.813 temperature=2.044 | | Etotal =30.735 grad(E)=0.119 E(BOND)=25.973 E(ANGL)=26.784 | | E(DIHE)=7.059 E(IMPR)=10.936 E(VDW )=19.976 E(ELEC)=30.011 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=5.061 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9150.333 E(kin)=5145.028 temperature=302.129 | | Etotal =-14295.361 grad(E)=26.862 E(BOND)=1822.420 E(ANGL)=1476.189 | | E(DIHE)=2883.866 E(IMPR)=300.152 E(VDW )=829.718 E(ELEC)=-21720.493 | | E(HARM)=0.000 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=98.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.103 E(kin)=49.005 temperature=2.878 | | Etotal =145.602 grad(E)=0.292 E(BOND)=32.188 E(ANGL)=48.521 | | E(DIHE)=10.996 E(IMPR)=20.809 E(VDW )=46.738 E(ELEC)=117.997 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9305.361 E(kin)=5141.652 temperature=301.931 | | Etotal =-14447.012 grad(E)=26.636 E(BOND)=1794.157 E(ANGL)=1456.934 | | E(DIHE)=2868.974 E(IMPR)=283.113 E(VDW )=928.759 E(ELEC)=-21898.074 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=106.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9300.575 E(kin)=5111.755 temperature=300.175 | | Etotal =-14412.330 grad(E)=26.658 E(BOND)=1809.832 E(ANGL)=1465.837 | | E(DIHE)=2869.368 E(IMPR)=295.780 E(VDW )=842.213 E(ELEC)=-21804.466 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=95.434 | | 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)=13.561 E(kin)=29.801 temperature=1.750 | | Etotal =30.366 grad(E)=0.126 E(BOND)=29.682 E(ANGL)=21.547 | | E(DIHE)=5.715 E(IMPR)=9.628 E(VDW )=51.875 E(ELEC)=56.070 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9200.414 E(kin)=5133.937 temperature=301.478 | | Etotal =-14334.351 grad(E)=26.794 E(BOND)=1818.224 E(ANGL)=1472.738 | | E(DIHE)=2879.033 E(IMPR)=298.694 E(VDW )=833.883 E(ELEC)=-21748.484 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=97.449 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.475 E(kin)=46.293 temperature=2.718 | | Etotal =132.216 grad(E)=0.267 E(BOND)=31.931 E(ANGL)=41.810 | | E(DIHE)=11.756 E(IMPR)=17.995 E(VDW )=48.867 E(ELEC)=109.074 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9447.065 E(kin)=5081.110 temperature=298.376 | | Etotal =-14528.176 grad(E)=26.529 E(BOND)=1804.269 E(ANGL)=1456.557 | | E(DIHE)=2880.482 E(IMPR)=310.619 E(VDW )=950.122 E(ELEC)=-22026.389 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=86.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9394.024 E(kin)=5124.640 temperature=300.932 | | Etotal =-14518.664 grad(E)=26.541 E(BOND)=1802.403 E(ANGL)=1446.573 | | E(DIHE)=2874.690 E(IMPR)=292.273 E(VDW )=907.056 E(ELEC)=-21954.114 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=99.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.128 E(kin)=34.041 temperature=1.999 | | Etotal =58.755 grad(E)=0.192 E(BOND)=24.940 E(ANGL)=19.519 | | E(DIHE)=6.474 E(IMPR)=11.147 E(VDW )=26.094 E(ELEC)=45.289 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=6.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9248.816 E(kin)=5131.613 temperature=301.341 | | Etotal =-14380.429 grad(E)=26.731 E(BOND)=1814.269 E(ANGL)=1466.197 | | E(DIHE)=2877.948 E(IMPR)=297.089 E(VDW )=852.176 E(ELEC)=-21799.891 | | E(HARM)=0.000 E(CDIH)=13.882 E(NCS )=0.000 E(NOE )=97.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.628 E(kin)=43.740 temperature=2.569 | | Etotal =142.631 grad(E)=0.273 E(BOND)=31.099 E(ANGL)=39.175 | | E(DIHE)=10.848 E(IMPR)=16.783 E(VDW )=54.453 E(ELEC)=131.772 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.02492 -0.04089 0.04639 ang. mom. [amu A/ps] : 254475.02778-101867.69344 94863.23226 kin. ener. [Kcal/mol] : 1.51750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9687.290 E(kin)=4724.992 temperature=277.464 | | Etotal =-14412.282 grad(E)=26.773 E(BOND)=1774.651 E(ANGL)=1501.003 | | E(DIHE)=2880.482 E(IMPR)=411.686 E(VDW )=950.122 E(ELEC)=-22026.389 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=86.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10123.279 E(kin)=4727.176 temperature=277.592 | | Etotal =-14850.455 grad(E)=26.134 E(BOND)=1778.448 E(ANGL)=1368.601 | | E(DIHE)=2883.218 E(IMPR)=292.575 E(VDW )=877.410 E(ELEC)=-22156.491 | | E(HARM)=0.000 E(CDIH)=13.580 E(NCS )=0.000 E(NOE )=92.203 | | 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)=-9950.005 E(kin)=4736.961 temperature=278.166 | | Etotal =-14686.966 grad(E)=26.295 E(BOND)=1786.040 E(ANGL)=1397.460 | | E(DIHE)=2887.496 E(IMPR)=295.269 E(VDW )=889.925 E(ELEC)=-22053.500 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=95.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.407 E(kin)=33.305 temperature=1.956 | | Etotal =111.790 grad(E)=0.249 E(BOND)=19.475 E(ANGL)=31.753 | | E(DIHE)=5.513 E(IMPR)=24.994 E(VDW )=22.479 E(ELEC)=44.478 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=5.497 | | 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 733008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10347.420 E(kin)=4667.792 temperature=274.105 | | Etotal =-15015.211 grad(E)=25.811 E(BOND)=1750.403 E(ANGL)=1376.472 | | E(DIHE)=2879.764 E(IMPR)=282.972 E(VDW )=794.672 E(ELEC)=-22199.916 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=90.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10258.507 E(kin)=4708.942 temperature=276.521 | | Etotal =-14967.449 grad(E)=25.855 E(BOND)=1754.165 E(ANGL)=1365.445 | | E(DIHE)=2875.055 E(IMPR)=280.157 E(VDW )=866.845 E(ELEC)=-22214.738 | | E(HARM)=0.000 E(CDIH)=12.178 E(NCS )=0.000 E(NOE )=93.444 | | 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)=71.980 E(kin)=33.832 temperature=1.987 | | Etotal =70.153 grad(E)=0.165 E(BOND)=21.228 E(ANGL)=21.962 | | E(DIHE)=6.242 E(IMPR)=8.854 E(VDW )=27.510 E(ELEC)=43.389 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10104.256 E(kin)=4722.952 temperature=277.344 | | Etotal =-14827.208 grad(E)=26.075 E(BOND)=1770.103 E(ANGL)=1381.452 | | E(DIHE)=2881.276 E(IMPR)=287.713 E(VDW )=878.385 E(ELEC)=-22134.119 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=94.316 | | 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 100 steps ----------------------- | E(kin)+E(total)=185.742 E(kin)=36.376 temperature=2.136 | | Etotal =168.454 grad(E)=0.305 E(BOND)=25.864 E(ANGL)=31.647 | | E(DIHE)=8.566 E(IMPR)=20.215 E(VDW )=27.644 E(ELEC)=91.815 | | E(HARM)=0.000 E(CDIH)=3.341 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 734784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10384.738 E(kin)=4710.991 temperature=276.641 | | Etotal =-15095.729 grad(E)=25.529 E(BOND)=1741.237 E(ANGL)=1318.463 | | E(DIHE)=2896.137 E(IMPR)=247.452 E(VDW )=893.011 E(ELEC)=-22303.047 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=96.676 | | 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)=-10341.537 E(kin)=4688.672 temperature=275.331 | | Etotal =-15030.209 grad(E)=25.700 E(BOND)=1741.891 E(ANGL)=1328.849 | | E(DIHE)=2893.769 E(IMPR)=277.653 E(VDW )=858.565 E(ELEC)=-22246.443 | | E(HARM)=0.000 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=101.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.074 E(kin)=30.265 temperature=1.777 | | Etotal =43.906 grad(E)=0.213 E(BOND)=22.501 E(ANGL)=22.233 | | E(DIHE)=7.409 E(IMPR)=11.818 E(VDW )=35.895 E(ELEC)=59.481 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10183.350 E(kin)=4711.525 temperature=276.673 | | Etotal =-14894.875 grad(E)=25.950 E(BOND)=1760.699 E(ANGL)=1363.918 | | E(DIHE)=2885.440 E(IMPR)=284.360 E(VDW )=871.778 E(ELEC)=-22171.560 | | E(HARM)=0.000 E(CDIH)=13.894 E(NCS )=0.000 E(NOE )=96.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.192 E(kin)=38.060 temperature=2.235 | | Etotal =169.464 grad(E)=0.329 E(BOND)=28.135 E(ANGL)=38.044 | | E(DIHE)=10.094 E(IMPR)=18.479 E(VDW )=32.035 E(ELEC)=97.995 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=5.529 | | 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 736478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10356.529 E(kin)=4724.248 temperature=277.420 | | Etotal =-15080.777 grad(E)=25.397 E(BOND)=1723.581 E(ANGL)=1341.780 | | E(DIHE)=2891.636 E(IMPR)=260.126 E(VDW )=978.131 E(ELEC)=-22376.557 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=85.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10375.592 E(kin)=4679.414 temperature=274.787 | | Etotal =-15055.006 grad(E)=25.610 E(BOND)=1752.799 E(ANGL)=1335.442 | | E(DIHE)=2888.830 E(IMPR)=267.460 E(VDW )=931.667 E(ELEC)=-22337.651 | | E(HARM)=0.000 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=92.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.939 E(kin)=20.910 temperature=1.228 | | Etotal =22.418 grad(E)=0.162 E(BOND)=16.480 E(ANGL)=20.569 | | E(DIHE)=5.681 E(IMPR)=11.108 E(VDW )=50.173 E(ELEC)=54.347 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=4.213 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10231.410 E(kin)=4703.497 temperature=276.201 | | Etotal =-14934.908 grad(E)=25.865 E(BOND)=1758.724 E(ANGL)=1356.799 | | E(DIHE)=2886.288 E(IMPR)=280.135 E(VDW )=886.750 E(ELEC)=-22213.083 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=95.682 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.860 E(kin)=37.270 temperature=2.189 | | Etotal =162.703 grad(E)=0.331 E(BOND)=25.948 E(ANGL)=36.651 | | E(DIHE)=9.308 E(IMPR)=18.453 E(VDW )=45.514 E(ELEC)=114.512 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=5.466 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00085 -0.02690 0.00548 ang. mom. [amu A/ps] :-173867.81396 -83944.83451 96647.62576 kin. ener. [Kcal/mol] : 0.25757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10803.237 E(kin)=4179.103 temperature=245.408 | | Etotal =-14982.339 grad(E)=25.708 E(BOND)=1696.808 E(ANGL)=1383.167 | | E(DIHE)=2891.636 E(IMPR)=343.950 E(VDW )=978.131 E(ELEC)=-22376.557 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=85.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11178.126 E(kin)=4285.023 temperature=251.627 | | Etotal =-15463.149 grad(E)=24.685 E(BOND)=1686.528 E(ANGL)=1217.288 | | E(DIHE)=2895.301 E(IMPR)=245.533 E(VDW )=875.491 E(ELEC)=-22491.635 | | E(HARM)=0.000 E(CDIH)=16.404 E(NCS )=0.000 E(NOE )=91.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11005.474 E(kin)=4304.825 temperature=252.790 | | Etotal =-15310.299 grad(E)=24.996 E(BOND)=1675.438 E(ANGL)=1264.829 | | E(DIHE)=2883.726 E(IMPR)=260.071 E(VDW )=867.264 E(ELEC)=-22366.163 | | E(HARM)=0.000 E(CDIH)=17.225 E(NCS )=0.000 E(NOE )=87.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.379 E(kin)=27.827 temperature=1.634 | | Etotal =115.503 grad(E)=0.213 E(BOND)=19.773 E(ANGL)=27.285 | | E(DIHE)=9.148 E(IMPR)=22.610 E(VDW )=45.143 E(ELEC)=51.869 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=6.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11237.636 E(kin)=4254.839 temperature=249.855 | | Etotal =-15492.475 grad(E)=24.908 E(BOND)=1672.682 E(ANGL)=1265.081 | | E(DIHE)=2869.200 E(IMPR)=264.037 E(VDW )=916.981 E(ELEC)=-22588.275 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=96.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11212.525 E(kin)=4264.539 temperature=250.425 | | Etotal =-15477.063 grad(E)=24.667 E(BOND)=1648.350 E(ANGL)=1246.153 | | E(DIHE)=2889.068 E(IMPR)=262.485 E(VDW )=915.281 E(ELEC)=-22547.933 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=96.005 | | 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)=14.518 E(kin)=24.636 temperature=1.447 | | Etotal =27.038 grad(E)=0.174 E(BOND)=23.923 E(ANGL)=16.015 | | E(DIHE)=11.168 E(IMPR)=8.854 E(VDW )=21.019 E(ELEC)=22.881 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11108.999 E(kin)=4284.682 temperature=251.607 | | Etotal =-15393.681 grad(E)=24.832 E(BOND)=1661.894 E(ANGL)=1255.491 | | E(DIHE)=2886.397 E(IMPR)=261.278 E(VDW )=891.273 E(ELEC)=-22457.048 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=91.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.319 E(kin)=33.112 temperature=1.944 | | Etotal =118.273 grad(E)=0.255 E(BOND)=25.790 E(ANGL)=24.242 | | E(DIHE)=10.552 E(IMPR)=17.213 E(VDW )=42.618 E(ELEC)=99.333 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=6.853 | | 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 741073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11275.775 E(kin)=4266.507 temperature=250.540 | | Etotal =-15542.283 grad(E)=24.750 E(BOND)=1648.876 E(ANGL)=1238.866 | | E(DIHE)=2896.780 E(IMPR)=258.981 E(VDW )=1073.632 E(ELEC)=-22759.622 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=88.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11277.274 E(kin)=4262.185 temperature=250.286 | | Etotal =-15539.459 grad(E)=24.588 E(BOND)=1644.326 E(ANGL)=1239.501 | | E(DIHE)=2888.355 E(IMPR)=258.675 E(VDW )=1000.149 E(ELEC)=-22678.160 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=95.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.316 E(kin)=25.424 temperature=1.493 | | Etotal =25.133 grad(E)=0.157 E(BOND)=26.601 E(ANGL)=15.905 | | E(DIHE)=12.114 E(IMPR)=5.607 E(VDW )=57.292 E(ELEC)=69.524 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11165.091 E(kin)=4277.183 temperature=251.167 | | Etotal =-15442.274 grad(E)=24.750 E(BOND)=1656.038 E(ANGL)=1250.161 | | E(DIHE)=2887.050 E(IMPR)=260.410 E(VDW )=927.565 E(ELEC)=-22530.752 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=93.053 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.302 E(kin)=32.540 temperature=1.911 | | Etotal =119.410 grad(E)=0.254 E(BOND)=27.347 E(ANGL)=23.085 | | E(DIHE)=11.135 E(IMPR)=14.474 E(VDW )=70.279 E(ELEC)=138.036 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=6.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11405.862 E(kin)=4259.014 temperature=250.100 | | Etotal =-15664.875 grad(E)=24.498 E(BOND)=1635.496 E(ANGL)=1267.965 | | E(DIHE)=2895.516 E(IMPR)=262.189 E(VDW )=1028.421 E(ELEC)=-22852.137 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=83.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11354.070 E(kin)=4273.036 temperature=250.924 | | Etotal =-15627.106 grad(E)=24.499 E(BOND)=1642.652 E(ANGL)=1222.889 | | E(DIHE)=2892.077 E(IMPR)=257.710 E(VDW )=1067.721 E(ELEC)=-22812.878 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=89.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.297 E(kin)=28.818 temperature=1.692 | | Etotal =48.653 grad(E)=0.163 E(BOND)=26.094 E(ANGL)=18.910 | | E(DIHE)=7.102 E(IMPR)=8.745 E(VDW )=15.580 E(ELEC)=38.452 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=6.179 | | 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)=-11212.336 E(kin)=4276.146 temperature=251.106 | | Etotal =-15488.482 grad(E)=24.687 E(BOND)=1652.691 E(ANGL)=1243.343 | | E(DIHE)=2888.307 E(IMPR)=259.735 E(VDW )=962.604 E(ELEC)=-22601.283 | | E(HARM)=0.000 E(CDIH)=13.837 E(NCS )=0.000 E(NOE )=92.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.406 E(kin)=31.702 temperature=1.862 | | Etotal =133.009 grad(E)=0.259 E(BOND)=27.653 E(ANGL)=25.071 | | E(DIHE)=10.505 E(IMPR)=13.327 E(VDW )=86.303 E(ELEC)=172.000 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=6.913 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.02395 0.03086 0.01239 ang. mom. [amu A/ps] : 131077.53878 58666.98860 -58717.78198 kin. ener. [Kcal/mol] : 0.57326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11680.917 E(kin)=3881.932 temperature=227.957 | | Etotal =-15562.849 grad(E)=25.046 E(BOND)=1610.661 E(ANGL)=1308.913 | | E(DIHE)=2895.516 E(IMPR)=348.102 E(VDW )=1028.421 E(ELEC)=-22852.137 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=83.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12222.196 E(kin)=3853.607 temperature=226.294 | | Etotal =-16075.803 grad(E)=23.950 E(BOND)=1526.159 E(ANGL)=1150.918 | | E(DIHE)=2898.549 E(IMPR)=246.994 E(VDW )=1071.963 E(ELEC)=-23073.673 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=89.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12032.069 E(kin)=3897.102 temperature=228.848 | | Etotal =-15929.172 grad(E)=24.085 E(BOND)=1570.889 E(ANGL)=1162.513 | | E(DIHE)=2897.120 E(IMPR)=254.223 E(VDW )=1028.067 E(ELEC)=-22947.551 | | E(HARM)=0.000 E(CDIH)=13.046 E(NCS )=0.000 E(NOE )=92.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.400 E(kin)=43.179 temperature=2.536 | | Etotal =124.378 grad(E)=0.319 E(BOND)=24.143 E(ANGL)=35.056 | | E(DIHE)=3.962 E(IMPR)=19.420 E(VDW )=18.212 E(ELEC)=72.363 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12261.549 E(kin)=3842.324 temperature=225.631 | | Etotal =-16103.873 grad(E)=23.840 E(BOND)=1527.573 E(ANGL)=1159.988 | | E(DIHE)=2894.774 E(IMPR)=242.265 E(VDW )=1138.092 E(ELEC)=-23177.277 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=101.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12250.290 E(kin)=3835.895 temperature=225.254 | | Etotal =-16086.184 grad(E)=23.750 E(BOND)=1546.554 E(ANGL)=1138.163 | | E(DIHE)=2889.560 E(IMPR)=254.381 E(VDW )=1093.897 E(ELEC)=-23116.202 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=96.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.526 E(kin)=21.831 temperature=1.282 | | Etotal =22.073 grad(E)=0.171 E(BOND)=18.699 E(ANGL)=18.164 | | E(DIHE)=5.317 E(IMPR)=10.890 E(VDW )=36.122 E(ELEC)=39.465 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12141.179 E(kin)=3866.498 temperature=227.051 | | Etotal =-16007.678 grad(E)=23.917 E(BOND)=1558.722 E(ANGL)=1150.338 | | E(DIHE)=2893.340 E(IMPR)=254.302 E(VDW )=1060.982 E(ELEC)=-23031.877 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=94.480 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.502 E(kin)=45.904 temperature=2.696 | | Etotal =118.919 grad(E)=0.306 E(BOND)=24.785 E(ANGL)=30.457 | | E(DIHE)=6.023 E(IMPR)=15.744 E(VDW )=43.608 E(ELEC)=102.507 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=6.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12278.004 E(kin)=3865.501 temperature=226.992 | | Etotal =-16143.505 grad(E)=23.674 E(BOND)=1523.946 E(ANGL)=1111.269 | | E(DIHE)=2894.648 E(IMPR)=232.873 E(VDW )=1072.808 E(ELEC)=-23082.269 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=92.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12285.209 E(kin)=3834.322 temperature=225.161 | | Etotal =-16119.531 grad(E)=23.675 E(BOND)=1540.154 E(ANGL)=1130.202 | | E(DIHE)=2893.256 E(IMPR)=242.927 E(VDW )=1092.642 E(ELEC)=-23120.767 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=90.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.311 E(kin)=29.076 temperature=1.707 | | Etotal =32.095 grad(E)=0.157 E(BOND)=16.562 E(ANGL)=17.362 | | E(DIHE)=8.258 E(IMPR)=7.045 E(VDW )=29.518 E(ELEC)=38.341 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12189.189 E(kin)=3855.773 temperature=226.421 | | Etotal =-16044.962 grad(E)=23.837 E(BOND)=1552.533 E(ANGL)=1143.626 | | E(DIHE)=2893.312 E(IMPR)=250.510 E(VDW )=1071.536 E(ELEC)=-23061.507 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=93.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.458 E(kin)=43.779 temperature=2.571 | | Etotal =112.033 grad(E)=0.289 E(BOND)=24.033 E(ANGL)=28.443 | | E(DIHE)=6.849 E(IMPR)=14.510 E(VDW )=42.201 E(ELEC)=96.182 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12358.609 E(kin)=3855.685 temperature=226.416 | | Etotal =-16214.294 grad(E)=23.603 E(BOND)=1557.318 E(ANGL)=1103.325 | | E(DIHE)=2905.052 E(IMPR)=237.717 E(VDW )=1154.196 E(ELEC)=-23284.703 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=101.124 | | 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)=-12307.048 E(kin)=3841.253 temperature=225.568 | | Etotal =-16148.301 grad(E)=23.648 E(BOND)=1543.719 E(ANGL)=1120.034 | | E(DIHE)=2890.840 E(IMPR)=249.077 E(VDW )=1095.974 E(ELEC)=-23155.544 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=92.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.045 E(kin)=22.358 temperature=1.313 | | Etotal =40.331 grad(E)=0.132 E(BOND)=19.279 E(ANGL)=20.112 | | E(DIHE)=5.255 E(IMPR)=9.501 E(VDW )=47.573 E(ELEC)=77.716 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=10.142 | | 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)=-12218.654 E(kin)=3852.143 temperature=226.208 | | Etotal =-16070.797 grad(E)=23.789 E(BOND)=1550.329 E(ANGL)=1137.728 | | E(DIHE)=2892.694 E(IMPR)=250.152 E(VDW )=1077.645 E(ELEC)=-23085.016 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=93.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.946 E(kin)=40.025 temperature=2.350 | | Etotal =108.732 grad(E)=0.272 E(BOND)=23.252 E(ANGL)=28.500 | | E(DIHE)=6.575 E(IMPR)=13.448 E(VDW )=44.872 E(ELEC)=100.530 | | E(HARM)=0.000 E(CDIH)=2.761 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.01998 -0.01662 -0.00330 ang. mom. [amu A/ps] :-104544.35919 -45511.78971 13428.32428 kin. ener. [Kcal/mol] : 0.23434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12868.211 E(kin)=3314.129 temperature=194.614 | | Etotal =-16182.340 grad(E)=23.743 E(BOND)=1534.027 E(ANGL)=1140.218 | | E(DIHE)=2905.052 E(IMPR)=256.069 E(VDW )=1154.196 E(ELEC)=-23284.703 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=101.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13220.860 E(kin)=3409.292 temperature=200.202 | | Etotal =-16630.152 grad(E)=22.634 E(BOND)=1476.495 E(ANGL)=1030.637 | | E(DIHE)=2885.811 E(IMPR)=237.740 E(VDW )=1147.977 E(ELEC)=-23511.892 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=92.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13080.956 E(kin)=3450.366 temperature=202.614 | | Etotal =-16531.322 grad(E)=22.826 E(BOND)=1471.862 E(ANGL)=1043.332 | | E(DIHE)=2889.158 E(IMPR)=239.415 E(VDW )=1114.924 E(ELEC)=-23396.347 | | E(HARM)=0.000 E(CDIH)=15.062 E(NCS )=0.000 E(NOE )=91.271 | | 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)=115.367 E(kin)=39.031 temperature=2.292 | | Etotal =102.733 grad(E)=0.382 E(BOND)=20.279 E(ANGL)=26.695 | | E(DIHE)=5.643 E(IMPR)=10.232 E(VDW )=19.815 E(ELEC)=65.863 | | E(HARM)=0.000 E(CDIH)=2.618 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 749259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13282.309 E(kin)=3401.704 temperature=199.757 | | Etotal =-16684.013 grad(E)=22.775 E(BOND)=1475.463 E(ANGL)=1029.962 | | E(DIHE)=2878.386 E(IMPR)=238.244 E(VDW )=1141.753 E(ELEC)=-23559.164 | | E(HARM)=0.000 E(CDIH)=17.991 E(NCS )=0.000 E(NOE )=93.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13265.884 E(kin)=3413.740 temperature=200.464 | | Etotal =-16679.624 grad(E)=22.522 E(BOND)=1447.277 E(ANGL)=1031.418 | | E(DIHE)=2885.890 E(IMPR)=238.683 E(VDW )=1168.345 E(ELEC)=-23557.705 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=92.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.739 E(kin)=23.199 temperature=1.362 | | Etotal =24.818 grad(E)=0.258 E(BOND)=17.150 E(ANGL)=20.281 | | E(DIHE)=5.445 E(IMPR)=8.419 E(VDW )=11.436 E(ELEC)=14.815 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=4.245 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13173.420 E(kin)=3432.053 temperature=201.539 | | Etotal =-16605.473 grad(E)=22.674 E(BOND)=1459.569 E(ANGL)=1037.375 | | E(DIHE)=2887.524 E(IMPR)=239.049 E(VDW )=1141.634 E(ELEC)=-23477.026 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=92.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.873 E(kin)=36.962 temperature=2.170 | | Etotal =105.277 grad(E)=0.359 E(BOND)=22.445 E(ANGL)=24.443 | | E(DIHE)=5.781 E(IMPR)=9.377 E(VDW )=31.227 E(ELEC)=93.744 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=6.316 | | 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 751620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13299.341 E(kin)=3434.351 temperature=201.674 | | Etotal =-16733.692 grad(E)=22.116 E(BOND)=1433.149 E(ANGL)=1003.734 | | E(DIHE)=2895.741 E(IMPR)=234.727 E(VDW )=1231.803 E(ELEC)=-23638.177 | | E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=94.714 | | 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)=-13305.756 E(kin)=3407.620 temperature=200.104 | | Etotal =-16713.376 grad(E)=22.426 E(BOND)=1451.012 E(ANGL)=1030.896 | | E(DIHE)=2891.773 E(IMPR)=237.703 E(VDW )=1203.615 E(ELEC)=-23634.742 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=93.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.628 E(kin)=25.204 temperature=1.480 | | Etotal =25.680 grad(E)=0.268 E(BOND)=16.572 E(ANGL)=17.735 | | E(DIHE)=8.636 E(IMPR)=7.918 E(VDW )=37.443 E(ELEC)=37.265 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13217.532 E(kin)=3423.909 temperature=201.061 | | Etotal =-16641.441 grad(E)=22.591 E(BOND)=1456.717 E(ANGL)=1035.215 | | E(DIHE)=2888.940 E(IMPR)=238.600 E(VDW )=1162.295 E(ELEC)=-23529.598 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=92.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.938 E(kin)=35.429 temperature=2.080 | | Etotal =100.976 grad(E)=0.352 E(BOND)=21.063 E(ANGL)=22.638 | | E(DIHE)=7.152 E(IMPR)=8.939 E(VDW )=44.397 E(ELEC)=108.854 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13355.724 E(kin)=3431.994 temperature=201.535 | | Etotal =-16787.717 grad(E)=22.251 E(BOND)=1408.618 E(ANGL)=1018.596 | | E(DIHE)=2872.523 E(IMPR)=238.277 E(VDW )=1231.198 E(ELEC)=-23668.143 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=98.464 | | 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)=-13329.871 E(kin)=3413.122 temperature=200.427 | | Etotal =-16742.993 grad(E)=22.392 E(BOND)=1454.016 E(ANGL)=1026.110 | | E(DIHE)=2891.346 E(IMPR)=232.400 E(VDW )=1234.457 E(ELEC)=-23681.992 | | E(HARM)=0.000 E(CDIH)=12.435 E(NCS )=0.000 E(NOE )=88.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.645 E(kin)=14.520 temperature=0.853 | | Etotal =24.726 grad(E)=0.165 E(BOND)=15.380 E(ANGL)=16.107 | | E(DIHE)=8.045 E(IMPR)=10.308 E(VDW )=26.597 E(ELEC)=21.215 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=5.217 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13245.617 E(kin)=3421.212 temperature=200.902 | | Etotal =-16666.829 grad(E)=22.541 E(BOND)=1456.042 E(ANGL)=1032.939 | | E(DIHE)=2889.542 E(IMPR)=237.050 E(VDW )=1180.335 E(ELEC)=-23567.696 | | E(HARM)=0.000 E(CDIH)=13.400 E(NCS )=0.000 E(NOE )=91.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.379 E(kin)=31.873 temperature=1.872 | | Etotal =98.659 grad(E)=0.327 E(BOND)=19.831 E(ANGL)=21.558 | | E(DIHE)=7.459 E(IMPR)=9.680 E(VDW )=51.299 E(ELEC)=115.559 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.03217 0.00462 0.00704 ang. mom. [amu A/ps] : -49238.32436 -66612.70748 -30648.90864 kin. ener. [Kcal/mol] : 0.37750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13824.093 E(kin)=2940.008 temperature=172.645 | | Etotal =-16764.100 grad(E)=22.332 E(BOND)=1387.910 E(ANGL)=1053.918 | | E(DIHE)=2872.523 E(IMPR)=247.280 E(VDW )=1231.198 E(ELEC)=-23668.143 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=98.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14223.303 E(kin)=3031.198 temperature=178.000 | | Etotal =-17254.501 grad(E)=20.887 E(BOND)=1333.695 E(ANGL)=911.933 | | E(DIHE)=2891.844 E(IMPR)=204.025 E(VDW )=1243.098 E(ELEC)=-23957.964 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=104.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14053.551 E(kin)=3030.110 temperature=177.936 | | Etotal =-17083.661 grad(E)=21.243 E(BOND)=1367.275 E(ANGL)=943.646 | | E(DIHE)=2890.502 E(IMPR)=209.339 E(VDW )=1217.980 E(ELEC)=-23812.362 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=89.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.933 E(kin)=29.296 temperature=1.720 | | Etotal =116.978 grad(E)=0.307 E(BOND)=22.476 E(ANGL)=28.893 | | E(DIHE)=6.937 E(IMPR)=9.734 E(VDW )=18.533 E(ELEC)=88.131 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14309.354 E(kin)=2960.078 temperature=173.823 | | Etotal =-17269.432 grad(E)=21.058 E(BOND)=1389.794 E(ANGL)=911.046 | | E(DIHE)=2883.478 E(IMPR)=201.758 E(VDW )=1267.593 E(ELEC)=-24028.980 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=94.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14275.161 E(kin)=2989.731 temperature=175.565 | | Etotal =-17264.891 grad(E)=20.847 E(BOND)=1350.179 E(ANGL)=926.673 | | E(DIHE)=2887.711 E(IMPR)=203.394 E(VDW )=1275.808 E(ELEC)=-24014.859 | | E(HARM)=0.000 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=93.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.447 E(kin)=23.556 temperature=1.383 | | Etotal =24.562 grad(E)=0.182 E(BOND)=22.448 E(ANGL)=12.820 | | E(DIHE)=8.460 E(IMPR)=5.299 E(VDW )=20.074 E(ELEC)=24.417 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=6.594 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14164.356 E(kin)=3009.920 temperature=176.750 | | Etotal =-17174.276 grad(E)=21.045 E(BOND)=1358.727 E(ANGL)=935.160 | | E(DIHE)=2889.107 E(IMPR)=206.367 E(VDW )=1246.894 E(ELEC)=-23913.610 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=91.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.962 E(kin)=33.380 temperature=1.960 | | Etotal =123.914 grad(E)=0.321 E(BOND)=24.034 E(ANGL)=23.908 | | E(DIHE)=7.861 E(IMPR)=8.382 E(VDW )=34.774 E(ELEC)=120.137 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=7.547 | | 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 758917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14324.499 E(kin)=2982.571 temperature=175.144 | | Etotal =-17307.070 grad(E)=21.004 E(BOND)=1336.154 E(ANGL)=927.759 | | E(DIHE)=2879.297 E(IMPR)=202.674 E(VDW )=1246.746 E(ELEC)=-24008.814 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=98.799 | | 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)=-14327.603 E(kin)=2981.929 temperature=175.106 | | Etotal =-17309.532 grad(E)=20.764 E(BOND)=1342.865 E(ANGL)=906.655 | | E(DIHE)=2884.418 E(IMPR)=203.000 E(VDW )=1271.639 E(ELEC)=-24024.839 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=93.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.481 E(kin)=23.061 temperature=1.354 | | Etotal =22.827 grad(E)=0.188 E(BOND)=20.904 E(ANGL)=17.369 | | E(DIHE)=6.984 E(IMPR)=7.036 E(VDW )=16.461 E(ELEC)=22.455 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=7.758 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14218.772 E(kin)=3000.590 temperature=176.202 | | Etotal =-17219.361 grad(E)=20.951 E(BOND)=1353.439 E(ANGL)=925.658 | | E(DIHE)=2887.544 E(IMPR)=205.245 E(VDW )=1255.142 E(ELEC)=-23950.687 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=92.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.920 E(kin)=33.079 temperature=1.942 | | Etotal =120.314 grad(E)=0.313 E(BOND)=24.221 E(ANGL)=25.733 | | E(DIHE)=7.896 E(IMPR)=8.115 E(VDW )=32.133 E(ELEC)=111.979 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=7.670 | | 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 759806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14370.754 E(kin)=2964.133 temperature=174.061 | | Etotal =-17334.887 grad(E)=20.631 E(BOND)=1343.581 E(ANGL)=907.105 | | E(DIHE)=2891.990 E(IMPR)=200.360 E(VDW )=1236.190 E(ELEC)=-24011.409 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=88.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14356.773 E(kin)=2985.315 temperature=175.305 | | Etotal =-17342.088 grad(E)=20.723 E(BOND)=1340.201 E(ANGL)=894.142 | | E(DIHE)=2890.173 E(IMPR)=198.456 E(VDW )=1230.094 E(ELEC)=-23997.496 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=89.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.090 E(kin)=19.318 temperature=1.134 | | Etotal =21.669 grad(E)=0.182 E(BOND)=20.994 E(ANGL)=17.028 | | E(DIHE)=3.896 E(IMPR)=7.246 E(VDW )=12.943 E(ELEC)=17.621 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=8.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14253.272 E(kin)=2996.771 temperature=175.978 | | Etotal =-17250.043 grad(E)=20.894 E(BOND)=1350.130 E(ANGL)=917.779 | | E(DIHE)=2888.201 E(IMPR)=203.547 E(VDW )=1248.880 E(ELEC)=-23962.389 | | E(HARM)=0.000 E(CDIH)=12.286 E(NCS )=0.000 E(NOE )=91.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.318 E(kin)=30.947 temperature=1.817 | | Etotal =117.466 grad(E)=0.303 E(BOND)=24.146 E(ANGL)=27.484 | | E(DIHE)=7.200 E(IMPR)=8.436 E(VDW )=30.560 E(ELEC)=99.463 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.02833 0.01003 0.01680 ang. mom. [amu A/ps] : -22137.30005 80128.84158 101126.03972 kin. ener. [Kcal/mol] : 0.40476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14781.360 E(kin)=2525.839 temperature=148.324 | | Etotal =-17307.199 grad(E)=20.771 E(BOND)=1332.911 E(ANGL)=937.923 | | E(DIHE)=2891.990 E(IMPR)=207.901 E(VDW )=1236.190 E(ELEC)=-24011.409 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=88.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15209.183 E(kin)=2588.737 temperature=152.017 | | Etotal =-17797.919 grad(E)=19.649 E(BOND)=1291.961 E(ANGL)=817.356 | | E(DIHE)=2877.323 E(IMPR)=189.625 E(VDW )=1285.308 E(ELEC)=-24356.934 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=88.818 | | 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)=-15030.860 E(kin)=2608.328 temperature=153.168 | | Etotal =-17639.187 grad(E)=19.694 E(BOND)=1276.582 E(ANGL)=833.712 | | E(DIHE)=2888.043 E(IMPR)=187.514 E(VDW )=1248.966 E(ELEC)=-24174.216 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=87.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.731 E(kin)=27.981 temperature=1.643 | | Etotal =112.262 grad(E)=0.343 E(BOND)=18.663 E(ANGL)=23.819 | | E(DIHE)=6.306 E(IMPR)=5.867 E(VDW )=24.946 E(ELEC)=108.123 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15313.384 E(kin)=2549.260 temperature=149.699 | | Etotal =-17862.644 grad(E)=19.121 E(BOND)=1277.363 E(ANGL)=798.237 | | E(DIHE)=2885.013 E(IMPR)=170.034 E(VDW )=1352.888 E(ELEC)=-24444.369 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=87.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15284.997 E(kin)=2565.205 temperature=150.635 | | Etotal =-17850.202 grad(E)=19.216 E(BOND)=1256.663 E(ANGL)=807.034 | | E(DIHE)=2883.321 E(IMPR)=180.008 E(VDW )=1324.386 E(ELEC)=-24400.290 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=87.111 | | 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)=26.020 E(kin)=17.601 temperature=1.034 | | Etotal =22.787 grad(E)=0.162 E(BOND)=20.065 E(ANGL)=14.995 | | E(DIHE)=4.337 E(IMPR)=6.328 E(VDW )=24.556 E(ELEC)=42.087 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15157.929 E(kin)=2586.766 temperature=151.901 | | Etotal =-17744.695 grad(E)=19.455 E(BOND)=1266.623 E(ANGL)=820.373 | | E(DIHE)=2885.682 E(IMPR)=183.761 E(VDW )=1286.676 E(ELEC)=-24287.253 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=87.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.170 E(kin)=31.800 temperature=1.867 | | Etotal =133.014 grad(E)=0.359 E(BOND)=21.787 E(ANGL)=23.959 | | E(DIHE)=5.904 E(IMPR)=7.164 E(VDW )=45.108 E(ELEC)=139.672 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15345.230 E(kin)=2572.826 temperature=151.083 | | Etotal =-17918.056 grad(E)=19.093 E(BOND)=1246.232 E(ANGL)=784.263 | | E(DIHE)=2898.101 E(IMPR)=175.766 E(VDW )=1458.622 E(ELEC)=-24575.776 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=86.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15338.286 E(kin)=2559.049 temperature=150.274 | | Etotal =-17897.335 grad(E)=19.131 E(BOND)=1252.923 E(ANGL)=805.891 | | E(DIHE)=2892.347 E(IMPR)=177.032 E(VDW )=1397.180 E(ELEC)=-24524.873 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=92.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.600 E(kin)=14.694 temperature=0.863 | | Etotal =17.384 grad(E)=0.108 E(BOND)=22.838 E(ANGL)=14.829 | | E(DIHE)=4.277 E(IMPR)=5.176 E(VDW )=28.799 E(ELEC)=46.278 | | E(HARM)=0.000 E(CDIH)=1.158 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 150 steps ----------------------------- | E(kin)+E(total)=-15218.048 E(kin)=2577.527 temperature=151.359 | | Etotal =-17795.575 grad(E)=19.347 E(BOND)=1262.056 E(ANGL)=815.546 | | E(DIHE)=2887.904 E(IMPR)=181.518 E(VDW )=1323.510 E(ELEC)=-24366.460 | | E(HARM)=0.000 E(CDIH)=11.198 E(NCS )=0.000 E(NOE )=89.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.490 E(kin)=30.280 temperature=1.778 | | Etotal =130.666 grad(E)=0.337 E(BOND)=23.065 E(ANGL)=22.418 | | E(DIHE)=6.262 E(IMPR)=7.294 E(VDW )=65.928 E(ELEC)=162.070 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=6.232 | | 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 765970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15335.392 E(kin)=2545.103 temperature=149.455 | | Etotal =-17880.495 grad(E)=19.207 E(BOND)=1248.549 E(ANGL)=808.260 | | E(DIHE)=2885.935 E(IMPR)=177.528 E(VDW )=1392.699 E(ELEC)=-24498.333 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=95.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15353.681 E(kin)=2552.799 temperature=149.907 | | Etotal =-17906.480 grad(E)=19.105 E(BOND)=1255.457 E(ANGL)=802.584 | | E(DIHE)=2889.048 E(IMPR)=179.841 E(VDW )=1429.579 E(ELEC)=-24560.525 | | E(HARM)=0.000 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=88.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.133 E(kin)=15.334 temperature=0.900 | | Etotal =18.797 grad(E)=0.099 E(BOND)=16.635 E(ANGL)=15.492 | | E(DIHE)=4.640 E(IMPR)=6.934 E(VDW )=22.770 E(ELEC)=35.791 | | E(HARM)=0.000 E(CDIH)=1.508 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15251.956 E(kin)=2571.345 temperature=150.996 | | Etotal =-17823.301 grad(E)=19.287 E(BOND)=1260.406 E(ANGL)=812.305 | | E(DIHE)=2888.190 E(IMPR)=181.099 E(VDW )=1350.028 E(ELEC)=-24414.976 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=88.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.429 E(kin)=29.344 temperature=1.723 | | Etotal =123.287 grad(E)=0.314 E(BOND)=21.825 E(ANGL)=21.643 | | E(DIHE)=5.919 E(IMPR)=7.242 E(VDW )=74.155 E(ELEC)=164.566 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=5.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00020 0.02471 0.00389 ang. mom. [amu A/ps] : -51059.76213 110719.26799 6697.85224 kin. ener. [Kcal/mol] : 0.21356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15668.170 E(kin)=2176.265 temperature=127.796 | | Etotal =-17844.435 grad(E)=19.394 E(BOND)=1248.549 E(ANGL)=837.838 | | E(DIHE)=2885.935 E(IMPR)=184.010 E(VDW )=1392.699 E(ELEC)=-24498.333 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=95.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16211.391 E(kin)=2165.987 temperature=127.192 | | Etotal =-18377.378 grad(E)=17.873 E(BOND)=1183.912 E(ANGL)=709.889 | | E(DIHE)=2891.478 E(IMPR)=153.677 E(VDW )=1455.145 E(ELEC)=-24865.265 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=88.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16020.757 E(kin)=2194.786 temperature=128.883 | | Etotal =-18215.543 grad(E)=18.226 E(BOND)=1198.418 E(ANGL)=746.203 | | E(DIHE)=2883.299 E(IMPR)=163.253 E(VDW )=1405.740 E(ELEC)=-24710.853 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=89.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.861 E(kin)=38.088 temperature=2.237 | | Etotal =135.051 grad(E)=0.370 E(BOND)=22.773 E(ANGL)=29.244 | | E(DIHE)=5.090 E(IMPR)=7.877 E(VDW )=36.720 E(ELEC)=114.302 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=2.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16284.429 E(kin)=2095.165 temperature=123.033 | | Etotal =-18379.595 grad(E)=18.011 E(BOND)=1195.336 E(ANGL)=711.974 | | E(DIHE)=2894.899 E(IMPR)=157.310 E(VDW )=1469.890 E(ELEC)=-24901.501 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=83.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16261.628 E(kin)=2136.121 temperature=125.438 | | Etotal =-18397.749 grad(E)=17.729 E(BOND)=1170.549 E(ANGL)=717.627 | | E(DIHE)=2893.321 E(IMPR)=157.695 E(VDW )=1454.388 E(ELEC)=-24886.653 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=87.278 | | 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)=17.064 E(kin)=14.920 temperature=0.876 | | Etotal =17.751 grad(E)=0.151 E(BOND)=15.508 E(ANGL)=12.562 | | E(DIHE)=6.854 E(IMPR)=6.251 E(VDW )=11.104 E(ELEC)=22.280 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16141.193 E(kin)=2165.454 temperature=127.161 | | Etotal =-18306.646 grad(E)=17.978 E(BOND)=1184.484 E(ANGL)=731.915 | | E(DIHE)=2888.310 E(IMPR)=160.474 E(VDW )=1430.064 E(ELEC)=-24798.753 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=88.506 | | 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)=169.031 E(kin)=41.195 temperature=2.419 | | Etotal =132.577 grad(E)=0.376 E(BOND)=23.952 E(ANGL)=26.658 | | E(DIHE)=7.846 E(IMPR)=7.634 E(VDW )=36.435 E(ELEC)=120.446 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16267.114 E(kin)=2129.955 temperature=125.076 | | Etotal =-18397.068 grad(E)=17.945 E(BOND)=1192.121 E(ANGL)=705.554 | | E(DIHE)=2890.393 E(IMPR)=160.475 E(VDW )=1477.404 E(ELEC)=-24919.118 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=86.734 | | 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)=-16272.755 E(kin)=2127.352 temperature=124.924 | | Etotal =-18400.108 grad(E)=17.723 E(BOND)=1163.907 E(ANGL)=705.772 | | E(DIHE)=2887.934 E(IMPR)=161.105 E(VDW )=1488.482 E(ELEC)=-24902.226 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=84.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.754 E(kin)=11.019 temperature=0.647 | | Etotal =11.309 grad(E)=0.143 E(BOND)=16.462 E(ANGL)=12.797 | | E(DIHE)=3.152 E(IMPR)=4.664 E(VDW )=6.433 E(ELEC)=19.507 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16185.047 E(kin)=2152.753 temperature=126.415 | | Etotal =-18337.800 grad(E)=17.893 E(BOND)=1177.625 E(ANGL)=723.201 | | E(DIHE)=2888.184 E(IMPR)=160.684 E(VDW )=1449.537 E(ELEC)=-24833.244 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=87.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.333 E(kin)=38.658 temperature=2.270 | | Etotal =117.053 grad(E)=0.340 E(BOND)=23.810 E(ANGL)=26.081 | | E(DIHE)=6.662 E(IMPR)=6.797 E(VDW )=40.708 E(ELEC)=110.352 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16297.304 E(kin)=2121.442 temperature=124.577 | | Etotal =-18418.747 grad(E)=17.716 E(BOND)=1173.708 E(ANGL)=702.960 | | E(DIHE)=2885.775 E(IMPR)=160.942 E(VDW )=1416.713 E(ELEC)=-24853.009 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=84.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16279.126 E(kin)=2131.885 temperature=125.190 | | Etotal =-18411.011 grad(E)=17.707 E(BOND)=1164.579 E(ANGL)=705.547 | | E(DIHE)=2882.679 E(IMPR)=158.377 E(VDW )=1440.076 E(ELEC)=-24858.928 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=86.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.224 E(kin)=15.080 temperature=0.886 | | Etotal =18.527 grad(E)=0.146 E(BOND)=16.966 E(ANGL)=15.233 | | E(DIHE)=4.176 E(IMPR)=3.712 E(VDW )=21.963 E(ELEC)=25.389 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=2.376 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16208.567 E(kin)=2147.536 temperature=126.109 | | Etotal =-18356.103 grad(E)=17.846 E(BOND)=1174.363 E(ANGL)=718.787 | | E(DIHE)=2886.808 E(IMPR)=160.108 E(VDW )=1447.171 E(ELEC)=-24839.665 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=87.093 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.358 E(kin)=35.487 temperature=2.084 | | Etotal =106.616 grad(E)=0.314 E(BOND)=23.001 E(ANGL)=25.032 | | E(DIHE)=6.582 E(IMPR)=6.252 E(VDW )=37.152 E(ELEC)=97.046 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00905 -0.02190 0.02280 ang. mom. [amu A/ps] : 149306.77436 121142.00644 91737.79294 kin. ener. [Kcal/mol] : 0.36914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16711.231 E(kin)=1684.225 temperature=98.902 | | Etotal =-18395.457 grad(E)=17.844 E(BOND)=1173.708 E(ANGL)=726.250 | | E(DIHE)=2885.775 E(IMPR)=160.942 E(VDW )=1416.713 E(ELEC)=-24853.009 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=84.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17166.213 E(kin)=1739.642 temperature=102.156 | | Etotal =-18905.855 grad(E)=15.879 E(BOND)=1077.651 E(ANGL)=582.293 | | E(DIHE)=2886.073 E(IMPR)=142.355 E(VDW )=1482.744 E(ELEC)=-25173.298 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=88.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16983.658 E(kin)=1758.917 temperature=103.288 | | Etotal =-18742.575 grad(E)=16.476 E(BOND)=1096.771 E(ANGL)=638.213 | | E(DIHE)=2884.099 E(IMPR)=145.416 E(VDW )=1412.709 E(ELEC)=-25019.245 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=89.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.185 E(kin)=29.279 temperature=1.719 | | Etotal =128.863 grad(E)=0.428 E(BOND)=19.080 E(ANGL)=29.309 | | E(DIHE)=3.128 E(IMPR)=5.613 E(VDW )=26.951 E(ELEC)=104.257 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17216.661 E(kin)=1708.071 temperature=100.302 | | Etotal =-18924.732 grad(E)=15.808 E(BOND)=1088.831 E(ANGL)=594.445 | | E(DIHE)=2890.447 E(IMPR)=129.423 E(VDW )=1535.367 E(ELEC)=-25253.581 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=82.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17208.732 E(kin)=1708.368 temperature=100.320 | | Etotal =-18917.100 grad(E)=15.954 E(BOND)=1075.450 E(ANGL)=613.250 | | E(DIHE)=2882.587 E(IMPR)=139.311 E(VDW )=1533.708 E(ELEC)=-25256.383 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=85.698 | | 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)=13.022 E(kin)=13.849 temperature=0.813 | | Etotal =13.146 grad(E)=0.173 E(BOND)=9.229 E(ANGL)=10.565 | | E(DIHE)=4.321 E(IMPR)=4.098 E(VDW )=26.651 E(ELEC)=27.791 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17096.195 E(kin)=1733.642 temperature=101.804 | | Etotal =-18829.838 grad(E)=16.215 E(BOND)=1086.111 E(ANGL)=625.732 | | E(DIHE)=2883.343 E(IMPR)=142.363 E(VDW )=1473.208 E(ELEC)=-25137.814 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=87.725 | | 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)=153.083 E(kin)=34.108 temperature=2.003 | | Etotal =126.507 grad(E)=0.418 E(BOND)=18.391 E(ANGL)=25.320 | | E(DIHE)=3.847 E(IMPR)=5.785 E(VDW )=66.170 E(ELEC)=140.995 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17227.446 E(kin)=1718.904 temperature=100.938 | | Etotal =-18946.350 grad(E)=15.753 E(BOND)=1056.784 E(ANGL)=602.129 | | E(DIHE)=2887.940 E(IMPR)=127.835 E(VDW )=1546.467 E(ELEC)=-25263.118 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=87.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17223.292 E(kin)=1704.413 temperature=100.088 | | Etotal =-18927.705 grad(E)=15.949 E(BOND)=1078.396 E(ANGL)=612.536 | | E(DIHE)=2889.515 E(IMPR)=142.665 E(VDW )=1556.833 E(ELEC)=-25300.044 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=84.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.868 E(kin)=10.463 temperature=0.614 | | Etotal =11.104 grad(E)=0.131 E(BOND)=12.883 E(ANGL)=8.725 | | E(DIHE)=3.110 E(IMPR)=4.570 E(VDW )=9.862 E(ELEC)=18.872 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17138.561 E(kin)=1723.899 temperature=101.232 | | Etotal =-18862.460 grad(E)=16.127 E(BOND)=1083.539 E(ANGL)=621.333 | | E(DIHE)=2885.400 E(IMPR)=142.464 E(VDW )=1501.083 E(ELEC)=-25191.891 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=86.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.638 E(kin)=31.653 temperature=1.859 | | Etotal =113.309 grad(E)=0.371 E(BOND)=17.148 E(ANGL)=22.169 | | E(DIHE)=4.643 E(IMPR)=5.413 E(VDW )=67.122 E(ELEC)=138.638 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17220.612 E(kin)=1693.185 temperature=99.428 | | Etotal =-18913.797 grad(E)=15.987 E(BOND)=1080.593 E(ANGL)=630.891 | | E(DIHE)=2876.642 E(IMPR)=145.752 E(VDW )=1635.885 E(ELEC)=-25381.015 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=91.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17224.008 E(kin)=1701.731 temperature=99.930 | | Etotal =-18925.739 grad(E)=15.948 E(BOND)=1077.925 E(ANGL)=619.404 | | E(DIHE)=2877.125 E(IMPR)=142.377 E(VDW )=1573.267 E(ELEC)=-25311.505 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=87.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.247 E(kin)=11.147 temperature=0.655 | | Etotal =11.405 grad(E)=0.126 E(BOND)=10.927 E(ANGL)=8.406 | | E(DIHE)=3.340 E(IMPR)=4.666 E(VDW )=27.152 E(ELEC)=35.545 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17159.923 E(kin)=1718.357 temperature=100.906 | | Etotal =-18878.280 grad(E)=16.082 E(BOND)=1082.136 E(ANGL)=620.851 | | E(DIHE)=2883.332 E(IMPR)=142.442 E(VDW )=1519.129 E(ELEC)=-25221.794 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=86.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.654 E(kin)=29.574 temperature=1.737 | | Etotal =102.041 grad(E)=0.337 E(BOND)=16.009 E(ANGL)=19.671 | | E(DIHE)=5.638 E(IMPR)=5.236 E(VDW )=67.382 E(ELEC)=131.961 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=3.448 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00151 0.01248 0.03645 ang. mom. [amu A/ps] : 127386.45929 45360.03436 117512.84140 kin. ener. [Kcal/mol] : 0.50748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17632.784 E(kin)=1281.014 temperature=75.224 | | Etotal =-18913.797 grad(E)=15.987 E(BOND)=1080.593 E(ANGL)=630.891 | | E(DIHE)=2876.642 E(IMPR)=145.752 E(VDW )=1635.885 E(ELEC)=-25381.015 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=91.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18079.481 E(kin)=1311.086 temperature=76.990 | | Etotal =-19390.567 grad(E)=13.803 E(BOND)=975.193 E(ANGL)=521.619 | | E(DIHE)=2871.081 E(IMPR)=118.660 E(VDW )=1568.939 E(ELEC)=-25538.644 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=84.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17921.844 E(kin)=1331.707 temperature=78.201 | | Etotal =-19253.550 grad(E)=14.316 E(BOND)=997.329 E(ANGL)=545.761 | | E(DIHE)=2873.573 E(IMPR)=126.524 E(VDW )=1552.627 E(ELEC)=-25441.905 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=84.578 | | 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)=137.073 E(kin)=32.143 temperature=1.888 | | Etotal =111.047 grad(E)=0.393 E(BOND)=21.856 E(ANGL)=22.923 | | E(DIHE)=5.198 E(IMPR)=5.084 E(VDW )=28.547 E(ELEC)=48.996 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18153.505 E(kin)=1287.324 temperature=75.595 | | Etotal =-19440.829 grad(E)=13.648 E(BOND)=984.630 E(ANGL)=499.289 | | E(DIHE)=2870.361 E(IMPR)=116.258 E(VDW )=1653.158 E(ELEC)=-25655.266 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=83.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18126.620 E(kin)=1285.644 temperature=75.496 | | Etotal =-19412.264 grad(E)=13.786 E(BOND)=978.892 E(ANGL)=520.096 | | E(DIHE)=2871.881 E(IMPR)=120.361 E(VDW )=1635.050 E(ELEC)=-25631.527 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=84.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.655 E(kin)=11.917 temperature=0.700 | | Etotal =18.578 grad(E)=0.151 E(BOND)=11.355 E(ANGL)=9.019 | | E(DIHE)=1.881 E(IMPR)=3.291 E(VDW )=23.855 E(ELEC)=31.654 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18024.232 E(kin)=1308.675 temperature=76.849 | | Etotal =-19332.907 grad(E)=14.051 E(BOND)=988.110 E(ANGL)=532.929 | | E(DIHE)=2872.727 E(IMPR)=123.442 E(VDW )=1593.839 E(ELEC)=-25536.716 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=84.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.604 E(kin)=33.437 temperature=1.964 | | Etotal =112.409 grad(E)=0.398 E(BOND)=19.705 E(ANGL)=21.635 | | E(DIHE)=3.999 E(IMPR)=5.276 E(VDW )=48.892 E(ELEC)=103.394 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18170.393 E(kin)=1285.611 temperature=75.494 | | Etotal =-19456.004 grad(E)=13.599 E(BOND)=976.503 E(ANGL)=508.208 | | E(DIHE)=2875.368 E(IMPR)=118.048 E(VDW )=1604.019 E(ELEC)=-25626.358 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=80.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18170.637 E(kin)=1279.230 temperature=75.120 | | Etotal =-19449.866 grad(E)=13.677 E(BOND)=973.773 E(ANGL)=514.069 | | E(DIHE)=2869.199 E(IMPR)=116.322 E(VDW )=1658.148 E(ELEC)=-25673.216 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=83.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.076 E(kin)=9.868 temperature=0.579 | | Etotal =9.367 grad(E)=0.111 E(BOND)=9.514 E(ANGL)=6.922 | | E(DIHE)=2.932 E(IMPR)=3.824 E(VDW )=20.657 E(ELEC)=23.755 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18073.033 E(kin)=1298.860 temperature=76.272 | | Etotal =-19371.893 grad(E)=13.926 E(BOND)=983.331 E(ANGL)=526.642 | | E(DIHE)=2871.551 E(IMPR)=121.069 E(VDW )=1615.275 E(ELEC)=-25582.216 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=84.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.697 E(kin)=31.153 temperature=1.829 | | Etotal =107.206 grad(E)=0.376 E(BOND)=18.295 E(ANGL)=20.176 | | E(DIHE)=4.037 E(IMPR)=5.890 E(VDW )=51.525 E(ELEC)=107.030 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18139.606 E(kin)=1262.420 temperature=74.133 | | Etotal =-19402.026 grad(E)=13.768 E(BOND)=989.838 E(ANGL)=543.221 | | E(DIHE)=2866.683 E(IMPR)=118.195 E(VDW )=1527.560 E(ELEC)=-25545.667 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=90.617 | | 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)=-18158.811 E(kin)=1272.816 temperature=74.743 | | Etotal =-19431.628 grad(E)=13.716 E(BOND)=970.249 E(ANGL)=520.068 | | E(DIHE)=2868.464 E(IMPR)=116.441 E(VDW )=1538.257 E(ELEC)=-25541.294 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=87.459 | | 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)=9.655 E(kin)=9.142 temperature=0.537 | | Etotal =14.339 grad(E)=0.103 E(BOND)=11.548 E(ANGL)=9.022 | | E(DIHE)=3.545 E(IMPR)=3.381 E(VDW )=19.711 E(ELEC)=25.274 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=3.742 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18094.478 E(kin)=1292.349 temperature=75.890 | | Etotal =-19386.827 grad(E)=13.874 E(BOND)=980.061 E(ANGL)=524.999 | | E(DIHE)=2870.779 E(IMPR)=119.912 E(VDW )=1596.021 E(ELEC)=-25571.985 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=85.113 | | 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)=122.517 E(kin)=29.596 temperature=1.738 | | Etotal =96.645 grad(E)=0.342 E(BOND)=17.789 E(ANGL)=18.269 | | E(DIHE)=4.141 E(IMPR)=5.735 E(VDW )=56.573 E(ELEC)=95.212 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : -0.01736 -0.00592 -0.01602 ang. mom. [amu A/ps] : 2970.23465-113019.67597 -28619.47197 kin. ener. [Kcal/mol] : 0.20247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18558.992 E(kin)=843.033 temperature=49.505 | | Etotal =-19402.026 grad(E)=13.768 E(BOND)=989.838 E(ANGL)=543.221 | | E(DIHE)=2866.683 E(IMPR)=118.195 E(VDW )=1527.560 E(ELEC)=-25545.667 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=90.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19016.288 E(kin)=868.266 temperature=50.987 | | Etotal =-19884.554 grad(E)=11.287 E(BOND)=876.256 E(ANGL)=432.654 | | E(DIHE)=2862.774 E(IMPR)=100.198 E(VDW )=1579.100 E(ELEC)=-25826.199 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=83.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18843.112 E(kin)=907.384 temperature=53.284 | | Etotal =-19750.496 grad(E)=11.788 E(BOND)=881.310 E(ANGL)=449.361 | | E(DIHE)=2866.185 E(IMPR)=99.969 E(VDW )=1524.126 E(ELEC)=-25665.069 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=86.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.415 E(kin)=30.890 temperature=1.814 | | Etotal =120.479 grad(E)=0.532 E(BOND)=26.002 E(ANGL)=22.300 | | E(DIHE)=4.407 E(IMPR)=4.770 E(VDW )=21.326 E(ELEC)=88.093 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19066.350 E(kin)=857.956 temperature=50.381 | | Etotal =-19924.306 grad(E)=10.939 E(BOND)=876.087 E(ANGL)=418.023 | | E(DIHE)=2865.952 E(IMPR)=92.869 E(VDW )=1670.398 E(ELEC)=-25933.430 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=79.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19048.193 E(kin)=857.000 temperature=50.325 | | Etotal =-19905.193 grad(E)=11.152 E(BOND)=866.042 E(ANGL)=424.886 | | E(DIHE)=2866.162 E(IMPR)=95.061 E(VDW )=1669.972 E(ELEC)=-25916.992 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=82.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.979 E(kin)=11.301 temperature=0.664 | | Etotal =15.929 grad(E)=0.199 E(BOND)=17.999 E(ANGL)=8.039 | | E(DIHE)=2.764 E(IMPR)=3.112 E(VDW )=36.889 E(ELEC)=44.827 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18945.653 E(kin)=882.192 temperature=51.805 | | Etotal =-19827.845 grad(E)=11.470 E(BOND)=873.676 E(ANGL)=437.123 | | E(DIHE)=2866.174 E(IMPR)=97.515 E(VDW )=1597.049 E(ELEC)=-25791.031 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=84.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.060 E(kin)=34.287 temperature=2.013 | | Etotal =115.617 grad(E)=0.512 E(BOND)=23.628 E(ANGL)=20.753 | | E(DIHE)=3.678 E(IMPR)=4.716 E(VDW )=78.902 E(ELEC)=144.053 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19071.355 E(kin)=858.118 temperature=50.391 | | Etotal =-19929.472 grad(E)=11.006 E(BOND)=865.576 E(ANGL)=427.191 | | E(DIHE)=2868.352 E(IMPR)=99.963 E(VDW )=1681.123 E(ELEC)=-25958.573 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=81.157 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19071.974 E(kin)=852.237 temperature=50.046 | | Etotal =-19924.211 grad(E)=11.081 E(BOND)=862.649 E(ANGL)=425.998 | | E(DIHE)=2870.678 E(IMPR)=96.062 E(VDW )=1676.848 E(ELEC)=-25944.509 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=82.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.554 E(kin)=7.850 temperature=0.461 | | Etotal =7.511 grad(E)=0.123 E(BOND)=15.449 E(ANGL)=6.017 | | E(DIHE)=2.132 E(IMPR)=2.436 E(VDW )=9.322 E(ELEC)=22.225 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18987.760 E(kin)=872.207 temperature=51.218 | | Etotal =-19859.967 grad(E)=11.340 E(BOND)=870.000 E(ANGL)=433.415 | | E(DIHE)=2867.675 E(IMPR)=97.031 E(VDW )=1623.649 E(ELEC)=-25842.190 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=83.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.847 E(kin)=31.681 temperature=1.860 | | Etotal =104.852 grad(E)=0.462 E(BOND)=21.881 E(ANGL)=18.075 | | E(DIHE)=3.879 E(IMPR)=4.156 E(VDW )=74.796 E(ELEC)=138.684 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19052.191 E(kin)=844.574 temperature=49.596 | | Etotal =-19896.765 grad(E)=11.145 E(BOND)=879.874 E(ANGL)=443.735 | | E(DIHE)=2866.134 E(IMPR)=99.931 E(VDW )=1669.315 E(ELEC)=-25944.812 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=83.725 | | 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)=-19068.310 E(kin)=848.868 temperature=49.848 | | Etotal =-19917.178 grad(E)=11.090 E(BOND)=862.623 E(ANGL)=427.379 | | E(DIHE)=2867.770 E(IMPR)=95.845 E(VDW )=1675.827 E(ELEC)=-25932.543 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=80.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.132 E(kin)=6.426 temperature=0.377 | | Etotal =10.991 grad(E)=0.100 E(BOND)=14.630 E(ANGL)=7.547 | | E(DIHE)=2.457 E(IMPR)=2.201 E(VDW )=7.785 E(ELEC)=17.791 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.957 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19007.897 E(kin)=866.372 temperature=50.876 | | Etotal =-19874.269 grad(E)=11.278 E(BOND)=868.156 E(ANGL)=431.906 | | E(DIHE)=2867.699 E(IMPR)=96.735 E(VDW )=1636.693 E(ELEC)=-25864.778 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=82.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.445 E(kin)=29.414 temperature=1.727 | | Etotal =94.284 grad(E)=0.418 E(BOND)=20.562 E(ANGL)=16.313 | | E(DIHE)=3.577 E(IMPR)=3.799 E(VDW )=68.713 E(ELEC)=126.629 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00439 -0.00121 0.00593 ang. mom. [amu A/ps] : -34376.30610 -38248.58296 95860.49138 kin. ener. [Kcal/mol] : 0.01906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19461.965 E(kin)=434.800 temperature=25.533 | | Etotal =-19896.765 grad(E)=11.145 E(BOND)=879.874 E(ANGL)=443.735 | | E(DIHE)=2866.134 E(IMPR)=99.931 E(VDW )=1669.315 E(ELEC)=-25944.812 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=83.725 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19924.994 E(kin)=447.230 temperature=26.263 | | Etotal =-20372.224 grad(E)=7.775 E(BOND)=773.344 E(ANGL)=338.986 | | E(DIHE)=2860.469 E(IMPR)=77.400 E(VDW )=1685.296 E(ELEC)=-26191.768 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=79.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19758.840 E(kin)=482.132 temperature=28.312 | | Etotal =-20240.972 grad(E)=8.503 E(BOND)=775.821 E(ANGL)=356.388 | | E(DIHE)=2862.470 E(IMPR)=80.242 E(VDW )=1660.180 E(ELEC)=-26061.247 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=79.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.218 E(kin)=31.593 temperature=1.855 | | Etotal =112.659 grad(E)=0.684 E(BOND)=22.245 E(ANGL)=21.853 | | E(DIHE)=3.607 E(IMPR)=4.013 E(VDW )=11.092 E(ELEC)=78.179 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19984.960 E(kin)=428.060 temperature=25.137 | | Etotal =-20413.020 grad(E)=7.331 E(BOND)=779.014 E(ANGL)=324.250 | | E(DIHE)=2862.858 E(IMPR)=73.078 E(VDW )=1776.154 E(ELEC)=-26313.736 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=80.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19960.588 E(kin)=432.373 temperature=25.390 | | Etotal =-20392.961 grad(E)=7.658 E(BOND)=759.488 E(ANGL)=331.071 | | E(DIHE)=2863.015 E(IMPR)=76.397 E(VDW )=1738.613 E(ELEC)=-26248.532 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=81.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.273 E(kin)=7.071 temperature=0.415 | | Etotal =15.948 grad(E)=0.220 E(BOND)=13.892 E(ANGL)=6.250 | | E(DIHE)=1.743 E(IMPR)=2.303 E(VDW )=24.883 E(ELEC)=39.769 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.561 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19859.714 E(kin)=457.252 temperature=26.851 | | Etotal =-20316.966 grad(E)=8.081 E(BOND)=767.655 E(ANGL)=343.729 | | E(DIHE)=2862.743 E(IMPR)=78.319 E(VDW )=1699.397 E(ELEC)=-26154.889 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=80.462 | | 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)=141.417 E(kin)=33.809 temperature=1.985 | | Etotal =110.672 grad(E)=0.661 E(BOND)=20.263 E(ANGL)=20.458 | | E(DIHE)=2.846 E(IMPR)=3.795 E(VDW )=43.692 E(ELEC)=112.319 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19980.530 E(kin)=430.504 temperature=25.280 | | Etotal =-20411.034 grad(E)=7.450 E(BOND)=767.735 E(ANGL)=321.030 | | E(DIHE)=2860.024 E(IMPR)=77.258 E(VDW )=1707.364 E(ELEC)=-26232.724 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=82.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19983.253 E(kin)=425.333 temperature=24.977 | | Etotal =-20408.586 grad(E)=7.563 E(BOND)=760.090 E(ANGL)=326.561 | | E(DIHE)=2861.729 E(IMPR)=74.846 E(VDW )=1761.059 E(ELEC)=-26279.537 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=80.762 | | 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)=1.277 E(kin)=5.128 temperature=0.301 | | Etotal =5.342 grad(E)=0.149 E(BOND)=11.766 E(ANGL)=4.771 | | E(DIHE)=1.256 E(IMPR)=1.541 E(VDW )=24.378 E(ELEC)=29.165 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=0.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19900.894 E(kin)=446.612 temperature=26.226 | | Etotal =-20347.506 grad(E)=7.908 E(BOND)=765.133 E(ANGL)=338.007 | | E(DIHE)=2862.405 E(IMPR)=77.162 E(VDW )=1719.951 E(ELEC)=-26196.439 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=80.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.323 E(kin)=31.579 temperature=1.854 | | Etotal =100.202 grad(E)=0.598 E(BOND)=18.237 E(ANGL)=18.765 | | E(DIHE)=2.481 E(IMPR)=3.615 E(VDW )=48.122 E(ELEC)=110.212 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19949.431 E(kin)=409.982 temperature=24.075 | | Etotal =-20359.414 grad(E)=7.929 E(BOND)=781.443 E(ANGL)=346.669 | | E(DIHE)=2854.402 E(IMPR)=78.648 E(VDW )=1656.130 E(ELEC)=-26165.729 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=82.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19970.605 E(kin)=421.671 temperature=24.762 | | Etotal =-20392.276 grad(E)=7.619 E(BOND)=756.176 E(ANGL)=328.899 | | E(DIHE)=2858.251 E(IMPR)=74.732 E(VDW )=1668.230 E(ELEC)=-26168.057 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=83.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.734 E(kin)=4.512 temperature=0.265 | | Etotal =12.025 grad(E)=0.103 E(BOND)=14.686 E(ANGL)=7.210 | | E(DIHE)=1.787 E(IMPR)=2.793 E(VDW )=14.236 E(ELEC)=24.302 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=1.712 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19918.322 E(kin)=440.377 temperature=25.860 | | Etotal =-20358.698 grad(E)=7.836 E(BOND)=762.894 E(ANGL)=335.730 | | E(DIHE)=2861.366 E(IMPR)=76.554 E(VDW )=1707.021 E(ELEC)=-26189.343 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=81.224 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.076 E(kin)=29.490 temperature=1.732 | | Etotal =89.119 grad(E)=0.536 E(BOND)=17.844 E(ANGL)=17.107 | | E(DIHE)=2.941 E(IMPR)=3.586 E(VDW )=47.844 E(ELEC)=96.998 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=2.020 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23230 -25.06171 25.69447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20359.414 grad(E)=7.929 E(BOND)=781.443 E(ANGL)=346.669 | | E(DIHE)=2854.402 E(IMPR)=78.648 E(VDW )=1656.130 E(ELEC)=-26165.729 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=82.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20367.223 grad(E)=7.691 E(BOND)=777.588 E(ANGL)=343.439 | | E(DIHE)=2854.386 E(IMPR)=78.047 E(VDW )=1656.041 E(ELEC)=-26165.719 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=82.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20426.743 grad(E)=5.687 E(BOND)=747.258 E(ANGL)=319.452 | | E(DIHE)=2854.270 E(IMPR)=73.814 E(VDW )=1655.315 E(ELEC)=-26165.623 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=82.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20490.834 grad(E)=4.296 E(BOND)=705.278 E(ANGL)=299.852 | | E(DIHE)=2854.192 E(IMPR)=72.612 E(VDW )=1654.106 E(ELEC)=-26165.381 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=82.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20516.155 grad(E)=6.332 E(BOND)=677.803 E(ANGL)=290.999 | | E(DIHE)=2854.680 E(IMPR)=82.221 E(VDW )=1652.159 E(ELEC)=-26162.562 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=82.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20519.542 grad(E)=4.586 E(BOND)=682.890 E(ANGL)=292.710 | | E(DIHE)=2854.535 E(IMPR)=72.472 E(VDW )=1652.614 E(ELEC)=-26163.284 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=82.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20552.747 grad(E)=2.382 E(BOND)=665.625 E(ANGL)=283.122 | | E(DIHE)=2855.096 E(IMPR)=64.357 E(VDW )=1650.617 E(ELEC)=-26160.226 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=82.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-20553.579 grad(E)=2.692 E(BOND)=664.599 E(ANGL)=282.330 | | E(DIHE)=2855.218 E(IMPR)=64.934 E(VDW )=1650.295 E(ELEC)=-26159.660 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=82.657 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20566.577 grad(E)=2.487 E(BOND)=658.534 E(ANGL)=277.895 | | E(DIHE)=2855.205 E(IMPR)=63.158 E(VDW )=1649.222 E(ELEC)=-26159.201 | | E(HARM)=0.000 E(CDIH)=5.984 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20566.731 grad(E)=2.769 E(BOND)=658.033 E(ANGL)=277.506 | | E(DIHE)=2855.210 E(IMPR)=63.962 E(VDW )=1649.101 E(ELEC)=-26159.145 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=82.623 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20580.409 grad(E)=2.805 E(BOND)=652.504 E(ANGL)=272.777 | | E(DIHE)=2855.668 E(IMPR)=63.677 E(VDW )=1647.256 E(ELEC)=-26160.811 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=82.602 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20580.431 grad(E)=2.919 E(BOND)=652.394 E(ANGL)=272.647 | | E(DIHE)=2855.689 E(IMPR)=64.016 E(VDW )=1647.185 E(ELEC)=-26160.880 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=82.602 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20597.784 grad(E)=1.887 E(BOND)=649.604 E(ANGL)=268.419 | | E(DIHE)=2856.764 E(IMPR)=59.721 E(VDW )=1644.678 E(ELEC)=-26165.422 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=82.640 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20599.114 grad(E)=2.343 E(BOND)=649.930 E(ANGL)=267.778 | | E(DIHE)=2857.188 E(IMPR)=60.736 E(VDW )=1643.866 E(ELEC)=-26167.062 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=82.670 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20612.129 grad(E)=2.424 E(BOND)=648.655 E(ANGL)=263.791 | | E(DIHE)=2857.344 E(IMPR)=61.581 E(VDW )=1641.944 E(ELEC)=-26173.861 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=82.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20612.217 grad(E)=2.631 E(BOND)=648.810 E(ANGL)=263.604 | | E(DIHE)=2857.363 E(IMPR)=62.252 E(VDW )=1641.794 E(ELEC)=-26174.462 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=82.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20627.317 grad(E)=2.230 E(BOND)=650.847 E(ANGL)=259.180 | | E(DIHE)=2857.572 E(IMPR)=60.372 E(VDW )=1640.074 E(ELEC)=-26183.692 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=82.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20627.675 grad(E)=2.587 E(BOND)=651.791 E(ANGL)=258.753 | | E(DIHE)=2857.622 E(IMPR)=61.340 E(VDW )=1639.828 E(ELEC)=-26185.335 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=82.565 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-20645.027 grad(E)=2.324 E(BOND)=654.066 E(ANGL)=254.288 | | E(DIHE)=2857.791 E(IMPR)=60.994 E(VDW )=1638.517 E(ELEC)=-26198.742 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=82.319 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20645.489 grad(E)=2.725 E(BOND)=655.279 E(ANGL)=254.069 | | E(DIHE)=2857.843 E(IMPR)=62.213 E(VDW )=1638.369 E(ELEC)=-26201.298 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=82.282 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-20649.277 grad(E)=4.910 E(BOND)=662.222 E(ANGL)=252.868 | | E(DIHE)=2858.057 E(IMPR)=70.482 E(VDW )=1637.734 E(ELEC)=-26218.540 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=82.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20655.454 grad(E)=2.473 E(BOND)=657.768 E(ANGL)=252.711 | | E(DIHE)=2857.947 E(IMPR)=61.313 E(VDW )=1637.836 E(ELEC)=-26210.965 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=82.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20665.929 grad(E)=1.436 E(BOND)=659.299 E(ANGL)=251.160 | | E(DIHE)=2858.037 E(IMPR)=58.720 E(VDW )=1637.621 E(ELEC)=-26218.660 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=82.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20666.796 grad(E)=1.746 E(BOND)=660.885 E(ANGL)=251.053 | | E(DIHE)=2858.088 E(IMPR)=59.231 E(VDW )=1637.632 E(ELEC)=-26221.591 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=82.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20673.369 grad(E)=1.570 E(BOND)=660.696 E(ANGL)=249.839 | | E(DIHE)=2858.228 E(IMPR)=58.158 E(VDW )=1637.278 E(ELEC)=-26225.474 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=82.187 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20673.548 grad(E)=1.844 E(BOND)=660.925 E(ANGL)=249.766 | | E(DIHE)=2858.260 E(IMPR)=58.584 E(VDW )=1637.232 E(ELEC)=-26226.226 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=82.192 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20679.374 grad(E)=2.284 E(BOND)=659.993 E(ANGL)=248.569 | | E(DIHE)=2858.289 E(IMPR)=59.255 E(VDW )=1636.647 E(ELEC)=-26230.021 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=82.203 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20679.485 grad(E)=1.996 E(BOND)=659.972 E(ANGL)=248.629 | | E(DIHE)=2858.283 E(IMPR)=58.602 E(VDW )=1636.701 E(ELEC)=-26229.565 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=82.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20688.049 grad(E)=1.298 E(BOND)=658.146 E(ANGL)=247.696 | | E(DIHE)=2858.015 E(IMPR)=56.864 E(VDW )=1636.154 E(ELEC)=-26232.793 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=82.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.132 grad(E)=1.706 E(BOND)=658.026 E(ANGL)=247.976 | | E(DIHE)=2857.834 E(IMPR)=57.565 E(VDW )=1635.909 E(ELEC)=-26235.339 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=82.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-20699.357 grad(E)=1.215 E(BOND)=655.325 E(ANGL)=247.726 | | E(DIHE)=2857.391 E(IMPR)=56.906 E(VDW )=1635.541 E(ELEC)=-26239.924 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=82.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20699.685 grad(E)=1.440 E(BOND)=655.389 E(ANGL)=248.039 | | E(DIHE)=2857.300 E(IMPR)=57.371 E(VDW )=1635.527 E(ELEC)=-26240.962 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=82.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20703.662 grad(E)=2.539 E(BOND)=654.237 E(ANGL)=248.600 | | E(DIHE)=2856.574 E(IMPR)=59.115 E(VDW )=1635.537 E(ELEC)=-26244.985 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=81.769 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20704.491 grad(E)=1.744 E(BOND)=654.079 E(ANGL)=248.153 | | E(DIHE)=2856.780 E(IMPR)=57.456 E(VDW )=1635.493 E(ELEC)=-26243.809 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=81.859 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20708.300 grad(E)=1.798 E(BOND)=653.435 E(ANGL)=248.948 | | E(DIHE)=2856.153 E(IMPR)=57.417 E(VDW )=1635.639 E(ELEC)=-26246.984 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=81.573 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20708.471 grad(E)=1.459 E(BOND)=653.412 E(ANGL)=248.712 | | E(DIHE)=2856.259 E(IMPR)=56.855 E(VDW )=1635.599 E(ELEC)=-26246.441 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=81.621 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20713.052 grad(E)=1.098 E(BOND)=652.520 E(ANGL)=248.666 | | E(DIHE)=2855.931 E(IMPR)=56.061 E(VDW )=1635.680 E(ELEC)=-26248.902 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=81.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-20716.294 grad(E)=1.594 E(BOND)=652.594 E(ANGL)=249.729 | | E(DIHE)=2855.387 E(IMPR)=56.503 E(VDW )=1636.023 E(ELEC)=-26253.320 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=81.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20719.386 grad(E)=2.951 E(BOND)=654.105 E(ANGL)=250.539 | | E(DIHE)=2855.557 E(IMPR)=60.157 E(VDW )=1636.858 E(ELEC)=-26263.018 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20721.171 grad(E)=1.738 E(BOND)=653.057 E(ANGL)=249.888 | | E(DIHE)=2855.472 E(IMPR)=56.778 E(VDW )=1636.466 E(ELEC)=-26259.376 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=81.002 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20726.647 grad(E)=1.328 E(BOND)=654.535 E(ANGL)=249.771 | | E(DIHE)=2855.747 E(IMPR)=56.038 E(VDW )=1637.248 E(ELEC)=-26266.308 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=80.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20726.731 grad(E)=1.494 E(BOND)=654.914 E(ANGL)=249.869 | | E(DIHE)=2855.790 E(IMPR)=56.297 E(VDW )=1637.380 E(ELEC)=-26267.278 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=80.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20731.470 grad(E)=1.292 E(BOND)=656.162 E(ANGL)=249.141 | | E(DIHE)=2855.655 E(IMPR)=56.132 E(VDW )=1638.167 E(ELEC)=-26272.979 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=80.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20731.582 grad(E)=1.500 E(BOND)=656.543 E(ANGL)=249.114 | | E(DIHE)=2855.639 E(IMPR)=56.540 E(VDW )=1638.330 E(ELEC)=-26273.998 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=80.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20735.483 grad(E)=1.783 E(BOND)=658.003 E(ANGL)=248.440 | | E(DIHE)=2855.504 E(IMPR)=57.026 E(VDW )=1639.572 E(ELEC)=-26280.353 | | E(HARM)=0.000 E(CDIH)=5.499 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20735.638 grad(E)=1.471 E(BOND)=657.589 E(ANGL)=248.446 | | E(DIHE)=2855.522 E(IMPR)=56.463 E(VDW )=1639.348 E(ELEC)=-26279.316 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=80.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20739.589 grad(E)=1.329 E(BOND)=658.490 E(ANGL)=248.111 | | E(DIHE)=2855.778 E(IMPR)=55.575 E(VDW )=1640.427 E(ELEC)=-26284.293 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20739.590 grad(E)=1.346 E(BOND)=658.512 E(ANGL)=248.114 | | E(DIHE)=2855.782 E(IMPR)=55.593 E(VDW )=1640.442 E(ELEC)=-26284.356 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20742.529 grad(E)=1.491 E(BOND)=658.877 E(ANGL)=247.821 | | E(DIHE)=2855.931 E(IMPR)=55.812 E(VDW )=1641.555 E(ELEC)=-26288.747 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=80.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-20742.566 grad(E)=1.335 E(BOND)=658.784 E(ANGL)=247.813 | | E(DIHE)=2855.915 E(IMPR)=55.563 E(VDW )=1641.436 E(ELEC)=-26288.308 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=80.807 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.318 grad(E)=0.901 E(BOND)=658.694 E(ANGL)=247.523 | | E(DIHE)=2855.682 E(IMPR)=55.373 E(VDW )=1642.548 E(ELEC)=-26292.290 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=80.783 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-20746.641 grad(E)=1.139 E(BOND)=658.985 E(ANGL)=247.618 | | E(DIHE)=2855.602 E(IMPR)=55.848 E(VDW )=1643.018 E(ELEC)=-26293.845 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=80.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-20750.734 grad(E)=0.889 E(BOND)=657.464 E(ANGL)=246.810 | | E(DIHE)=2855.572 E(IMPR)=55.919 E(VDW )=1644.259 E(ELEC)=-26297.010 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=80.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-20751.425 grad(E)=1.251 E(BOND)=657.156 E(ANGL)=246.754 | | E(DIHE)=2855.573 E(IMPR)=56.595 E(VDW )=1645.088 E(ELEC)=-26298.940 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=80.731 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-20751.907 grad(E)=2.597 E(BOND)=655.612 E(ANGL)=246.476 | | E(DIHE)=2855.402 E(IMPR)=59.695 E(VDW )=1647.811 E(ELEC)=-26303.374 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=80.719 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-20753.943 grad(E)=1.232 E(BOND)=655.995 E(ANGL)=246.361 | | E(DIHE)=2855.474 E(IMPR)=56.629 E(VDW )=1646.475 E(ELEC)=-26301.280 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=80.720 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20756.629 grad(E)=0.874 E(BOND)=654.975 E(ANGL)=246.037 | | E(DIHE)=2855.331 E(IMPR)=56.390 E(VDW )=1648.018 E(ELEC)=-26303.745 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=80.723 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20756.657 grad(E)=0.963 E(BOND)=654.938 E(ANGL)=246.046 | | E(DIHE)=2855.317 E(IMPR)=56.504 E(VDW )=1648.199 E(ELEC)=-26304.023 | | E(HARM)=0.000 E(CDIH)=5.639 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20758.800 grad(E)=0.760 E(BOND)=654.759 E(ANGL)=245.934 | | E(DIHE)=2855.396 E(IMPR)=55.886 E(VDW )=1649.294 E(ELEC)=-26306.405 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=80.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-20758.998 grad(E)=0.997 E(BOND)=654.854 E(ANGL)=245.995 | | E(DIHE)=2855.434 E(IMPR)=56.015 E(VDW )=1649.759 E(ELEC)=-26307.381 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=80.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-20760.605 grad(E)=1.611 E(BOND)=655.323 E(ANGL)=245.640 | | E(DIHE)=2855.495 E(IMPR)=56.529 E(VDW )=1651.439 E(ELEC)=-26311.418 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=80.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-20760.780 grad(E)=1.203 E(BOND)=655.119 E(ANGL)=245.664 | | E(DIHE)=2855.478 E(IMPR)=56.017 E(VDW )=1651.028 E(ELEC)=-26310.454 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=80.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-20763.216 grad(E)=0.739 E(BOND)=655.667 E(ANGL)=245.239 | | E(DIHE)=2855.426 E(IMPR)=55.380 E(VDW )=1652.354 E(ELEC)=-26313.707 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=80.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-20763.594 grad(E)=0.937 E(BOND)=656.261 E(ANGL)=245.174 | | E(DIHE)=2855.404 E(IMPR)=55.534 E(VDW )=1653.153 E(ELEC)=-26315.589 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=80.752 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20766.102 grad(E)=0.640 E(BOND)=656.668 E(ANGL)=244.405 | | E(DIHE)=2855.397 E(IMPR)=55.427 E(VDW )=1654.461 E(ELEC)=-26318.801 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=80.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-20766.817 grad(E)=0.877 E(BOND)=657.615 E(ANGL)=244.112 | | E(DIHE)=2855.407 E(IMPR)=55.765 E(VDW )=1655.682 E(ELEC)=-26321.655 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.753 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-20768.422 grad(E)=1.653 E(BOND)=659.296 E(ANGL)=243.574 | | E(DIHE)=2855.506 E(IMPR)=56.815 E(VDW )=1658.206 E(ELEC)=-26327.968 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=80.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20768.789 grad(E)=1.125 E(BOND)=658.608 E(ANGL)=243.619 | | E(DIHE)=2855.467 E(IMPR)=55.983 E(VDW )=1657.424 E(ELEC)=-26326.067 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=80.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20770.592 grad(E)=1.051 E(BOND)=659.749 E(ANGL)=243.674 | | E(DIHE)=2855.332 E(IMPR)=55.946 E(VDW )=1659.274 E(ELEC)=-26330.714 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=80.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20770.606 grad(E)=0.964 E(BOND)=659.628 E(ANGL)=243.649 | | E(DIHE)=2855.342 E(IMPR)=55.851 E(VDW )=1659.123 E(ELEC)=-26330.346 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=80.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20772.459 grad(E)=0.685 E(BOND)=659.779 E(ANGL)=243.911 | | E(DIHE)=2855.114 E(IMPR)=55.566 E(VDW )=1660.442 E(ELEC)=-26333.363 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=80.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-20772.789 grad(E)=0.937 E(BOND)=660.074 E(ANGL)=244.215 | | E(DIHE)=2854.982 E(IMPR)=55.851 E(VDW )=1661.307 E(ELEC)=-26335.281 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=80.581 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-20774.410 grad(E)=1.225 E(BOND)=659.714 E(ANGL)=244.752 | | E(DIHE)=2854.916 E(IMPR)=56.078 E(VDW )=1663.476 E(ELEC)=-26339.226 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=80.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20774.488 grad(E)=0.995 E(BOND)=659.704 E(ANGL)=244.606 | | E(DIHE)=2854.925 E(IMPR)=55.814 E(VDW )=1663.084 E(ELEC)=-26338.531 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=80.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20776.148 grad(E)=0.879 E(BOND)=659.074 E(ANGL)=244.781 | | E(DIHE)=2854.912 E(IMPR)=55.692 E(VDW )=1665.079 E(ELEC)=-26341.435 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=80.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20776.149 grad(E)=0.858 E(BOND)=659.081 E(ANGL)=244.772 | | E(DIHE)=2854.911 E(IMPR)=55.670 E(VDW )=1665.032 E(ELEC)=-26341.368 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=80.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20777.816 grad(E)=0.655 E(BOND)=658.446 E(ANGL)=244.449 | | E(DIHE)=2854.893 E(IMPR)=55.595 E(VDW )=1666.583 E(ELEC)=-26343.465 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=80.416 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-20778.047 grad(E)=0.894 E(BOND)=658.287 E(ANGL)=244.389 | | E(DIHE)=2854.888 E(IMPR)=55.885 E(VDW )=1667.432 E(ELEC)=-26344.585 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=80.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-20779.365 grad(E)=1.093 E(BOND)=658.100 E(ANGL)=244.342 | | E(DIHE)=2854.979 E(IMPR)=55.918 E(VDW )=1670.042 E(ELEC)=-26348.298 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=80.275 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-20779.500 grad(E)=0.812 E(BOND)=658.057 E(ANGL)=244.300 | | E(DIHE)=2854.955 E(IMPR)=55.623 E(VDW )=1669.421 E(ELEC)=-26347.431 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=80.299 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20781.083 grad(E)=0.552 E(BOND)=657.943 E(ANGL)=244.341 | | E(DIHE)=2855.003 E(IMPR)=55.282 E(VDW )=1671.160 E(ELEC)=-26350.281 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=80.248 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-20781.263 grad(E)=0.716 E(BOND)=658.061 E(ANGL)=244.478 | | E(DIHE)=2855.031 E(IMPR)=55.361 E(VDW )=1671.994 E(ELEC)=-26351.618 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=80.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-20782.685 grad(E)=0.934 E(BOND)=658.019 E(ANGL)=244.083 | | E(DIHE)=2855.111 E(IMPR)=55.410 E(VDW )=1674.188 E(ELEC)=-26354.896 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=80.193 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-20782.687 grad(E)=0.971 E(BOND)=658.031 E(ANGL)=244.076 | | E(DIHE)=2855.114 E(IMPR)=55.443 E(VDW )=1674.276 E(ELEC)=-26355.025 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=80.192 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20783.852 grad(E)=0.938 E(BOND)=658.378 E(ANGL)=243.762 | | E(DIHE)=2855.253 E(IMPR)=55.227 E(VDW )=1676.653 E(ELEC)=-26358.554 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=80.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20783.891 grad(E)=0.781 E(BOND)=658.287 E(ANGL)=243.785 | | E(DIHE)=2855.230 E(IMPR)=55.113 E(VDW )=1676.284 E(ELEC)=-26358.015 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=80.165 | | 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= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-20785.132 grad(E)=0.550 E(BOND)=658.408 E(ANGL)=243.506 | | E(DIHE)=2855.343 E(IMPR)=54.799 E(VDW )=1677.630 E(ELEC)=-26360.257 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=80.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-20785.822 grad(E)=0.721 E(BOND)=658.969 E(ANGL)=243.337 | | E(DIHE)=2855.522 E(IMPR)=54.775 E(VDW )=1679.671 E(ELEC)=-26363.582 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=80.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-20787.325 grad(E)=0.903 E(BOND)=659.883 E(ANGL)=242.977 | | E(DIHE)=2855.538 E(IMPR)=55.231 E(VDW )=1682.898 E(ELEC)=-26369.261 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=80.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-20787.337 grad(E)=0.828 E(BOND)=659.776 E(ANGL)=242.982 | | E(DIHE)=2855.536 E(IMPR)=55.125 E(VDW )=1682.633 E(ELEC)=-26368.802 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=80.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-20788.177 grad(E)=1.225 E(BOND)=660.700 E(ANGL)=243.013 | | E(DIHE)=2855.533 E(IMPR)=55.833 E(VDW )=1685.537 E(ELEC)=-26374.097 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=80.060 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20788.385 grad(E)=0.808 E(BOND)=660.336 E(ANGL)=242.952 | | E(DIHE)=2855.532 E(IMPR)=55.295 E(VDW )=1684.633 E(ELEC)=-26372.467 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=80.065 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20789.624 grad(E)=0.560 E(BOND)=660.681 E(ANGL)=242.988 | | E(DIHE)=2855.539 E(IMPR)=55.150 E(VDW )=1686.517 E(ELEC)=-26375.777 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=80.071 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20789.703 grad(E)=0.693 E(BOND)=660.875 E(ANGL)=243.051 | | E(DIHE)=2855.544 E(IMPR)=55.278 E(VDW )=1687.136 E(ELEC)=-26376.849 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=80.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20790.859 grad(E)=0.716 E(BOND)=660.855 E(ANGL)=242.971 | | E(DIHE)=2855.598 E(IMPR)=55.076 E(VDW )=1688.959 E(ELEC)=-26379.637 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=80.099 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-20790.903 grad(E)=0.870 E(BOND)=660.903 E(ANGL)=242.988 | | E(DIHE)=2855.612 E(IMPR)=55.157 E(VDW )=1689.395 E(ELEC)=-26380.293 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=80.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20791.990 grad(E)=0.815 E(BOND)=660.931 E(ANGL)=243.022 | | E(DIHE)=2855.687 E(IMPR)=54.796 E(VDW )=1691.710 E(ELEC)=-26383.600 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=80.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-20792.000 grad(E)=0.741 E(BOND)=660.911 E(ANGL)=243.007 | | E(DIHE)=2855.680 E(IMPR)=54.758 E(VDW )=1691.509 E(ELEC)=-26383.317 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=80.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20793.190 grad(E)=0.497 E(BOND)=660.746 E(ANGL)=243.000 | | E(DIHE)=2855.645 E(IMPR)=54.466 E(VDW )=1693.057 E(ELEC)=-26385.609 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=80.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-20793.582 grad(E)=0.663 E(BOND)=660.829 E(ANGL)=243.167 | | E(DIHE)=2855.618 E(IMPR)=54.487 E(VDW )=1694.613 E(ELEC)=-26387.870 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=80.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-20794.756 grad(E)=0.751 E(BOND)=660.733 E(ANGL)=243.241 | | E(DIHE)=2855.594 E(IMPR)=54.709 E(VDW )=1697.128 E(ELEC)=-26391.614 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=80.070 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-20794.762 grad(E)=0.699 E(BOND)=660.718 E(ANGL)=243.222 | | E(DIHE)=2855.595 E(IMPR)=54.649 E(VDW )=1696.955 E(ELEC)=-26391.361 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=80.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20795.529 grad(E)=0.964 E(BOND)=660.381 E(ANGL)=242.972 | | E(DIHE)=2855.668 E(IMPR)=55.050 E(VDW )=1699.406 E(ELEC)=-26394.317 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=79.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20795.636 grad(E)=0.691 E(BOND)=660.407 E(ANGL)=242.998 | | E(DIHE)=2855.648 E(IMPR)=54.752 E(VDW )=1698.766 E(ELEC)=-26393.552 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=79.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20796.590 grad(E)=0.594 E(BOND)=659.853 E(ANGL)=242.733 | | E(DIHE)=2855.594 E(IMPR)=54.789 E(VDW )=1700.702 E(ELEC)=-26395.498 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=79.906 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-20796.604 grad(E)=0.668 E(BOND)=659.803 E(ANGL)=242.714 | | E(DIHE)=2855.587 E(IMPR)=54.863 E(VDW )=1700.969 E(ELEC)=-26395.763 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=79.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20797.526 grad(E)=0.734 E(BOND)=659.413 E(ANGL)=242.611 | | E(DIHE)=2855.470 E(IMPR)=54.917 E(VDW )=1703.182 E(ELEC)=-26398.231 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=79.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-20797.526 grad(E)=0.745 E(BOND)=659.410 E(ANGL)=242.611 | | E(DIHE)=2855.468 E(IMPR)=54.926 E(VDW )=1703.214 E(ELEC)=-26398.267 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=79.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-20798.501 grad(E)=0.616 E(BOND)=659.549 E(ANGL)=242.754 | | E(DIHE)=2855.404 E(IMPR)=54.661 E(VDW )=1705.536 E(ELEC)=-26401.419 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=79.769 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-20798.505 grad(E)=0.651 E(BOND)=659.570 E(ANGL)=242.771 | | E(DIHE)=2855.400 E(IMPR)=54.679 E(VDW )=1705.679 E(ELEC)=-26401.610 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=79.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20799.405 grad(E)=0.628 E(BOND)=660.011 E(ANGL)=242.872 | | E(DIHE)=2855.343 E(IMPR)=54.565 E(VDW )=1707.581 E(ELEC)=-26404.758 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=79.719 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20799.443 grad(E)=0.769 E(BOND)=660.164 E(ANGL)=242.925 | | E(DIHE)=2855.330 E(IMPR)=54.644 E(VDW )=1708.061 E(ELEC)=-26405.545 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=79.707 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20800.371 grad(E)=0.618 E(BOND)=660.914 E(ANGL)=242.853 | | E(DIHE)=2855.289 E(IMPR)=54.634 E(VDW )=1710.459 E(ELEC)=-26409.508 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=79.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-20800.371 grad(E)=0.611 E(BOND)=660.903 E(ANGL)=242.852 | | E(DIHE)=2855.290 E(IMPR)=54.628 E(VDW )=1710.432 E(ELEC)=-26409.464 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=79.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20801.267 grad(E)=0.431 E(BOND)=660.991 E(ANGL)=242.531 | | E(DIHE)=2855.320 E(IMPR)=54.537 E(VDW )=1711.983 E(ELEC)=-26411.606 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=79.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-20801.625 grad(E)=0.602 E(BOND)=661.320 E(ANGL)=242.326 | | E(DIHE)=2855.362 E(IMPR)=54.658 E(VDW )=1713.781 E(ELEC)=-26414.056 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=79.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-20802.481 grad(E)=0.927 E(BOND)=661.961 E(ANGL)=242.017 | | E(DIHE)=2855.458 E(IMPR)=55.050 E(VDW )=1716.898 E(ELEC)=-26418.726 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=79.692 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-20802.565 grad(E)=0.701 E(BOND)=661.746 E(ANGL)=242.045 | | E(DIHE)=2855.433 E(IMPR)=54.810 E(VDW )=1716.176 E(ELEC)=-26417.657 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=79.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20803.096 grad(E)=0.966 E(BOND)=662.269 E(ANGL)=242.022 | | E(DIHE)=2855.436 E(IMPR)=55.075 E(VDW )=1718.561 E(ELEC)=-26421.367 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-20803.220 grad(E)=0.640 E(BOND)=662.064 E(ANGL)=241.999 | | E(DIHE)=2855.434 E(IMPR)=54.797 E(VDW )=1717.834 E(ELEC)=-26420.245 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=79.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20804.016 grad(E)=0.428 E(BOND)=662.114 E(ANGL)=242.042 | | E(DIHE)=2855.399 E(IMPR)=54.587 E(VDW )=1719.161 E(ELEC)=-26422.304 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=79.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20804.224 grad(E)=0.576 E(BOND)=662.278 E(ANGL)=242.165 | | E(DIHE)=2855.378 E(IMPR)=54.627 E(VDW )=1720.281 E(ELEC)=-26424.018 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=79.791 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-20805.233 grad(E)=0.525 E(BOND)=661.882 E(ANGL)=242.038 | | E(DIHE)=2855.362 E(IMPR)=54.509 E(VDW )=1722.227 E(ELEC)=-26426.354 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=79.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20805.297 grad(E)=0.669 E(BOND)=661.837 E(ANGL)=242.052 | | E(DIHE)=2855.359 E(IMPR)=54.577 E(VDW )=1722.863 E(ELEC)=-26427.106 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=79.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-20805.611 grad(E)=1.143 E(BOND)=661.440 E(ANGL)=241.901 | | E(DIHE)=2855.210 E(IMPR)=55.263 E(VDW )=1725.379 E(ELEC)=-26429.794 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=79.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-20805.926 grad(E)=0.609 E(BOND)=661.539 E(ANGL)=241.919 | | E(DIHE)=2855.270 E(IMPR)=54.661 E(VDW )=1724.330 E(ELEC)=-26428.684 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=79.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20806.691 grad(E)=0.411 E(BOND)=661.243 E(ANGL)=241.802 | | E(DIHE)=2855.180 E(IMPR)=54.627 E(VDW )=1725.487 E(ELEC)=-26429.968 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=79.787 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-20806.906 grad(E)=0.553 E(BOND)=661.135 E(ANGL)=241.794 | | E(DIHE)=2855.107 E(IMPR)=54.773 E(VDW )=1726.516 E(ELEC)=-26431.091 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=79.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-20807.752 grad(E)=0.586 E(BOND)=661.085 E(ANGL)=241.862 | | E(DIHE)=2855.025 E(IMPR)=54.679 E(VDW )=1728.292 E(ELEC)=-26433.547 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=79.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-20807.754 grad(E)=0.613 E(BOND)=661.093 E(ANGL)=241.872 | | E(DIHE)=2855.022 E(IMPR)=54.692 E(VDW )=1728.376 E(ELEC)=-26433.662 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=79.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20808.288 grad(E)=0.855 E(BOND)=661.412 E(ANGL)=242.167 | | E(DIHE)=2854.925 E(IMPR)=54.751 E(VDW )=1730.167 E(ELEC)=-26436.535 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=79.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-20808.372 grad(E)=0.602 E(BOND)=661.285 E(ANGL)=242.059 | | E(DIHE)=2854.950 E(IMPR)=54.585 E(VDW )=1729.680 E(ELEC)=-26435.761 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=79.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20809.084 grad(E)=0.523 E(BOND)=661.545 E(ANGL)=242.181 | | E(DIHE)=2854.956 E(IMPR)=54.403 E(VDW )=1730.875 E(ELEC)=-26437.768 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=79.578 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-20809.110 grad(E)=0.629 E(BOND)=661.639 E(ANGL)=242.231 | | E(DIHE)=2854.958 E(IMPR)=54.436 E(VDW )=1731.154 E(ELEC)=-26438.232 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=79.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20809.755 grad(E)=0.658 E(BOND)=662.043 E(ANGL)=242.097 | | E(DIHE)=2855.078 E(IMPR)=54.413 E(VDW )=1732.575 E(ELEC)=-26440.583 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=79.498 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-20809.765 grad(E)=0.581 E(BOND)=661.983 E(ANGL)=242.101 | | E(DIHE)=2855.065 E(IMPR)=54.363 E(VDW )=1732.416 E(ELEC)=-26440.322 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=79.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-20810.517 grad(E)=0.395 E(BOND)=662.194 E(ANGL)=241.803 | | E(DIHE)=2855.139 E(IMPR)=54.419 E(VDW )=1733.466 E(ELEC)=-26442.157 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=79.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-20810.617 grad(E)=0.518 E(BOND)=662.392 E(ANGL)=241.705 | | E(DIHE)=2855.180 E(IMPR)=54.573 E(VDW )=1734.019 E(ELEC)=-26443.110 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=79.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-20811.441 grad(E)=0.457 E(BOND)=662.716 E(ANGL)=241.842 | | E(DIHE)=2855.222 E(IMPR)=54.662 E(VDW )=1735.239 E(ELEC)=-26445.688 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=79.436 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-20811.482 grad(E)=0.565 E(BOND)=662.863 E(ANGL)=241.919 | | E(DIHE)=2855.236 E(IMPR)=54.766 E(VDW )=1735.579 E(ELEC)=-26446.395 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=79.432 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-20811.757 grad(E)=1.100 E(BOND)=663.384 E(ANGL)=242.377 | | E(DIHE)=2855.317 E(IMPR)=55.212 E(VDW )=1737.195 E(ELEC)=-26449.728 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=79.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-20811.996 grad(E)=0.613 E(BOND)=663.116 E(ANGL)=242.155 | | E(DIHE)=2855.283 E(IMPR)=54.788 E(VDW )=1736.535 E(ELEC)=-26448.380 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=79.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20812.641 grad(E)=0.416 E(BOND)=663.290 E(ANGL)=242.240 | | E(DIHE)=2855.351 E(IMPR)=54.682 E(VDW )=1737.505 E(ELEC)=-26450.215 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=79.428 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-20812.686 grad(E)=0.518 E(BOND)=663.395 E(ANGL)=242.296 | | E(DIHE)=2855.376 E(IMPR)=54.739 E(VDW )=1737.841 E(ELEC)=-26450.842 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=79.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20813.353 grad(E)=0.406 E(BOND)=663.354 E(ANGL)=241.966 | | E(DIHE)=2855.415 E(IMPR)=54.714 E(VDW )=1738.835 E(ELEC)=-26452.193 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=79.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20813.450 grad(E)=0.562 E(BOND)=663.406 E(ANGL)=241.837 | | E(DIHE)=2855.439 E(IMPR)=54.821 E(VDW )=1739.391 E(ELEC)=-26452.938 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=79.412 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20813.882 grad(E)=0.881 E(BOND)=663.319 E(ANGL)=241.559 | | E(DIHE)=2855.409 E(IMPR)=55.171 E(VDW )=1740.917 E(ELEC)=-26454.806 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=79.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-20813.983 grad(E)=0.590 E(BOND)=663.306 E(ANGL)=241.617 | | E(DIHE)=2855.417 E(IMPR)=54.907 E(VDW )=1740.451 E(ELEC)=-26454.242 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=79.395 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20814.642 grad(E)=0.381 E(BOND)=663.193 E(ANGL)=241.587 | | E(DIHE)=2855.413 E(IMPR)=54.783 E(VDW )=1741.507 E(ELEC)=-26455.592 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=79.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-20814.681 grad(E)=0.465 E(BOND)=663.206 E(ANGL)=241.608 | | E(DIHE)=2855.414 E(IMPR)=54.819 E(VDW )=1741.840 E(ELEC)=-26456.011 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=79.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20815.294 grad(E)=0.347 E(BOND)=663.018 E(ANGL)=241.553 | | E(DIHE)=2855.509 E(IMPR)=54.834 E(VDW )=1742.613 E(ELEC)=-26457.262 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=79.365 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-20815.420 grad(E)=0.492 E(BOND)=662.994 E(ANGL)=241.585 | | E(DIHE)=2855.579 E(IMPR)=54.951 E(VDW )=1743.163 E(ELEC)=-26458.139 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=79.362 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-20815.772 grad(E)=0.880 E(BOND)=662.679 E(ANGL)=241.571 | | E(DIHE)=2855.824 E(IMPR)=55.119 E(VDW )=1744.409 E(ELEC)=-26459.861 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=79.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-20815.905 grad(E)=0.553 E(BOND)=662.742 E(ANGL)=241.547 | | E(DIHE)=2855.738 E(IMPR)=54.891 E(VDW )=1743.977 E(ELEC)=-26459.272 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=79.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20816.469 grad(E)=0.445 E(BOND)=662.471 E(ANGL)=241.479 | | E(DIHE)=2855.807 E(IMPR)=54.806 E(VDW )=1744.727 E(ELEC)=-26460.235 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=79.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-20816.484 grad(E)=0.521 E(BOND)=662.442 E(ANGL)=241.482 | | E(DIHE)=2855.821 E(IMPR)=54.839 E(VDW )=1744.875 E(ELEC)=-26460.422 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=79.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20816.932 grad(E)=0.597 E(BOND)=662.366 E(ANGL)=241.402 | | E(DIHE)=2855.787 E(IMPR)=54.956 E(VDW )=1745.590 E(ELEC)=-26461.521 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=79.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20816.939 grad(E)=0.527 E(BOND)=662.365 E(ANGL)=241.404 | | E(DIHE)=2855.790 E(IMPR)=54.905 E(VDW )=1745.510 E(ELEC)=-26461.399 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=79.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20817.487 grad(E)=0.381 E(BOND)=662.529 E(ANGL)=241.339 | | E(DIHE)=2855.760 E(IMPR)=54.860 E(VDW )=1746.102 E(ELEC)=-26462.599 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=79.411 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-20817.511 grad(E)=0.459 E(BOND)=662.602 E(ANGL)=241.341 | | E(DIHE)=2855.754 E(IMPR)=54.911 E(VDW )=1746.256 E(ELEC)=-26462.907 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=79.419 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20818.065 grad(E)=0.367 E(BOND)=662.989 E(ANGL)=241.339 | | E(DIHE)=2855.698 E(IMPR)=54.914 E(VDW )=1746.822 E(ELEC)=-26464.414 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=79.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.110 grad(E)=0.475 E(BOND)=663.185 E(ANGL)=241.369 | | E(DIHE)=2855.678 E(IMPR)=54.991 E(VDW )=1747.041 E(ELEC)=-26464.987 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=79.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-20818.473 grad(E)=0.786 E(BOND)=663.626 E(ANGL)=241.557 | | E(DIHE)=2855.500 E(IMPR)=55.166 E(VDW )=1747.970 E(ELEC)=-26466.908 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=79.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-20818.540 grad(E)=0.547 E(BOND)=663.470 E(ANGL)=241.482 | | E(DIHE)=2855.550 E(IMPR)=55.004 E(VDW )=1747.704 E(ELEC)=-26466.366 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=79.473 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-20819.066 grad(E)=0.361 E(BOND)=663.673 E(ANGL)=241.514 | | E(DIHE)=2855.465 E(IMPR)=54.870 E(VDW )=1748.358 E(ELEC)=-26467.538 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=79.477 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-20819.095 grad(E)=0.439 E(BOND)=663.766 E(ANGL)=241.546 | | E(DIHE)=2855.442 E(IMPR)=54.894 E(VDW )=1748.551 E(ELEC)=-26467.879 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=79.479 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20819.579 grad(E)=0.388 E(BOND)=663.836 E(ANGL)=241.360 | | E(DIHE)=2855.431 E(IMPR)=54.850 E(VDW )=1749.129 E(ELEC)=-26468.767 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=79.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-20819.652 grad(E)=0.555 E(BOND)=663.932 E(ANGL)=241.291 | | E(DIHE)=2855.427 E(IMPR)=54.921 E(VDW )=1749.460 E(ELEC)=-26469.268 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=79.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20819.958 grad(E)=0.699 E(BOND)=664.262 E(ANGL)=241.194 | | E(DIHE)=2855.410 E(IMPR)=55.004 E(VDW )=1750.415 E(ELEC)=-26470.817 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=79.443 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-20820.036 grad(E)=0.450 E(BOND)=664.130 E(ANGL)=241.206 | | E(DIHE)=2855.414 E(IMPR)=54.858 E(VDW )=1750.116 E(ELEC)=-26470.337 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=79.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-20820.431 grad(E)=0.312 E(BOND)=664.186 E(ANGL)=241.201 | | E(DIHE)=2855.407 E(IMPR)=54.808 E(VDW )=1750.579 E(ELEC)=-26471.147 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=79.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-20820.615 grad(E)=0.416 E(BOND)=664.366 E(ANGL)=241.260 | | E(DIHE)=2855.400 E(IMPR)=54.873 E(VDW )=1751.184 E(ELEC)=-26472.188 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=79.411 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-20821.148 grad(E)=0.421 E(BOND)=664.142 E(ANGL)=241.379 | | E(DIHE)=2855.377 E(IMPR)=54.838 E(VDW )=1752.155 E(ELEC)=-26473.462 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=79.383 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-20821.151 grad(E)=0.454 E(BOND)=664.135 E(ANGL)=241.396 | | E(DIHE)=2855.376 E(IMPR)=54.854 E(VDW )=1752.234 E(ELEC)=-26473.564 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=79.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20821.429 grad(E)=0.730 E(BOND)=663.678 E(ANGL)=241.578 | | E(DIHE)=2855.370 E(IMPR)=55.005 E(VDW )=1753.230 E(ELEC)=-26474.717 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=79.385 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-20821.512 grad(E)=0.471 E(BOND)=663.795 E(ANGL)=241.497 | | E(DIHE)=2855.371 E(IMPR)=54.841 E(VDW )=1752.904 E(ELEC)=-26474.344 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=79.383 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20821.926 grad(E)=0.358 E(BOND)=663.470 E(ANGL)=241.576 | | E(DIHE)=2855.363 E(IMPR)=54.785 E(VDW )=1753.540 E(ELEC)=-26475.123 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=79.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-20821.935 grad(E)=0.411 E(BOND)=663.430 E(ANGL)=241.599 | | E(DIHE)=2855.362 E(IMPR)=54.810 E(VDW )=1753.650 E(ELEC)=-26475.255 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=79.410 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20822.339 grad(E)=0.353 E(BOND)=663.361 E(ANGL)=241.586 | | E(DIHE)=2855.379 E(IMPR)=54.837 E(VDW )=1754.192 E(ELEC)=-26476.195 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=79.443 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-20822.369 grad(E)=0.455 E(BOND)=663.366 E(ANGL)=241.601 | | E(DIHE)=2855.386 E(IMPR)=54.905 E(VDW )=1754.385 E(ELEC)=-26476.525 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=79.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20822.666 grad(E)=0.604 E(BOND)=663.535 E(ANGL)=241.612 | | E(DIHE)=2855.395 E(IMPR)=55.132 E(VDW )=1755.084 E(ELEC)=-26477.975 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=79.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-20822.699 grad(E)=0.447 E(BOND)=663.477 E(ANGL)=241.598 | | E(DIHE)=2855.392 E(IMPR)=55.007 E(VDW )=1754.916 E(ELEC)=-26477.630 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=79.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20823.089 grad(E)=0.354 E(BOND)=663.657 E(ANGL)=241.572 | | E(DIHE)=2855.415 E(IMPR)=55.007 E(VDW )=1755.368 E(ELEC)=-26478.673 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=79.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20823.111 grad(E)=0.440 E(BOND)=663.735 E(ANGL)=241.579 | | E(DIHE)=2855.422 E(IMPR)=55.057 E(VDW )=1755.504 E(ELEC)=-26478.985 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=79.516 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20823.435 grad(E)=0.510 E(BOND)=664.035 E(ANGL)=241.567 | | E(DIHE)=2855.450 E(IMPR)=55.039 E(VDW )=1755.953 E(ELEC)=-26480.090 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=79.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-20823.447 grad(E)=0.422 E(BOND)=663.975 E(ANGL)=241.561 | | E(DIHE)=2855.445 E(IMPR)=54.999 E(VDW )=1755.880 E(ELEC)=-26479.912 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=79.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20823.859 grad(E)=0.287 E(BOND)=664.155 E(ANGL)=241.532 | | E(DIHE)=2855.385 E(IMPR)=54.967 E(VDW )=1756.153 E(ELEC)=-26480.662 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=79.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-20823.911 grad(E)=0.375 E(BOND)=664.295 E(ANGL)=241.549 | | E(DIHE)=2855.356 E(IMPR)=55.016 E(VDW )=1756.293 E(ELEC)=-26481.037 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=79.565 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-20824.350 grad(E)=0.369 E(BOND)=664.385 E(ANGL)=241.650 | | E(DIHE)=2855.394 E(IMPR)=54.932 E(VDW )=1756.658 E(ELEC)=-26481.937 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=79.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-20824.369 grad(E)=0.451 E(BOND)=664.437 E(ANGL)=241.693 | | E(DIHE)=2855.404 E(IMPR)=54.952 E(VDW )=1756.751 E(ELEC)=-26482.161 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=79.536 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-20824.540 grad(E)=0.775 E(BOND)=664.603 E(ANGL)=241.844 | | E(DIHE)=2855.532 E(IMPR)=55.081 E(VDW )=1757.196 E(ELEC)=-26483.288 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=79.475 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-20824.650 grad(E)=0.443 E(BOND)=664.512 E(ANGL)=241.768 | | E(DIHE)=2855.482 E(IMPR)=54.904 E(VDW )=1757.022 E(ELEC)=-26482.855 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=79.498 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-20825.014 grad(E)=0.281 E(BOND)=664.520 E(ANGL)=241.788 | | E(DIHE)=2855.542 E(IMPR)=54.832 E(VDW )=1757.282 E(ELEC)=-26483.472 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-20825.062 grad(E)=0.359 E(BOND)=664.566 E(ANGL)=241.823 | | E(DIHE)=2855.574 E(IMPR)=54.863 E(VDW )=1757.421 E(ELEC)=-26483.793 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=79.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20825.428 grad(E)=0.265 E(BOND)=664.370 E(ANGL)=241.861 | | E(DIHE)=2855.503 E(IMPR)=54.832 E(VDW )=1757.612 E(ELEC)=-26484.104 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=79.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-20825.481 grad(E)=0.359 E(BOND)=664.312 E(ANGL)=241.912 | | E(DIHE)=2855.466 E(IMPR)=54.876 E(VDW )=1757.720 E(ELEC)=-26484.273 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=79.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-20825.778 grad(E)=0.591 E(BOND)=663.643 E(ANGL)=241.928 | | E(DIHE)=2855.468 E(IMPR)=55.046 E(VDW )=1758.027 E(ELEC)=-26484.358 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=79.385 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-20825.805 grad(E)=0.452 E(BOND)=663.771 E(ANGL)=241.910 | | E(DIHE)=2855.467 E(IMPR)=54.955 E(VDW )=1757.956 E(ELEC)=-26484.340 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=79.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20826.110 grad(E)=0.381 E(BOND)=663.355 E(ANGL)=241.962 | | E(DIHE)=2855.508 E(IMPR)=54.917 E(VDW )=1758.187 E(ELEC)=-26484.476 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=79.389 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-20826.111 grad(E)=0.358 E(BOND)=663.375 E(ANGL)=241.956 | | E(DIHE)=2855.506 E(IMPR)=54.907 E(VDW )=1758.173 E(ELEC)=-26484.468 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.814 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.097 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.166 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.253 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.263 E(NOE)= 3.466 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.304 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.204 E(NOE)= 2.078 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.937 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.909 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.719 ========== 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)= 2.814 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.097 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.281 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.171 E(NOE)= 1.464 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.434 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.134 E(NOE)= 0.899 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.865 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.165 E(NOE)= 1.355 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.179 E(NOE)= 1.595 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.707 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.157 E(NOE)= 1.231 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.869 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.166 ========== spectrum 1 restraint 208 ========== set-i-atoms 62 ASP HA set-j-atoms 65 LYS HN R= 3.413 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.253 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.263 E(NOE)= 3.466 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.341 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.232 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.192 E(NOE)= 1.838 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.712 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.162 E(NOE)= 1.318 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.708 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.575 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.475 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.144 E(NOE)= 1.031 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.368 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 743 ========== 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)= 1.444 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.361 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.151 E(NOE)= 1.134 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.181 E(NOE)= 1.647 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.207 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.167 E(NOE)= 1.391 ========== spectrum 1 restraint 971 ========== set-i-atoms 59 PHE HE1 59 PHE HE2 set-j-atoms 118 THR HB R= 7.081 NOE= 0.00 (- 0.00/+ 6.97) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.319 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.179 E(NOE)= 1.610 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.773 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.673 E(NOE)= 22.658 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.304 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.204 E(NOE)= 2.078 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 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 $RMS_NOE set to 0.328875E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.669 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.669422 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.885 250.000 ( 39 N | 39 CA ) 1.393 1.458 -0.065 1.072 250.000 ( 39 C | 40 N ) 1.256 1.329 -0.073 1.327 250.000 ( 72 C | 73 N ) 1.276 1.329 -0.053 0.694 250.000 ( 99 CA | 99 C ) 1.469 1.525 -0.056 0.798 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187215E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.548 125.190 -5.642 0.485 50.000 ( 13 CB | 13 OG | 13 HG ) 104.172 109.497 -5.325 0.432 50.000 ( 18 N | 18 CA | 18 C ) 106.097 111.140 -5.043 1.936 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.634 109.283 -5.649 0.486 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.845 109.283 -5.439 0.450 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.951 108.693 6.258 0.596 50.000 ( 40 N | 40 CA | 40 HA ) 101.410 108.051 -6.641 0.672 50.000 ( 40 N | 40 CA | 40 C ) 105.573 111.140 -5.567 2.360 250.000 ( 40 HA | 40 CA | 40 C ) 114.014 108.991 5.023 0.384 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.965 108.128 -5.162 0.406 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.372 108.128 6.245 0.594 50.000 ( 74 N | 74 CA | 74 HA ) 114.606 108.051 6.555 0.654 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.722 108.724 -10.002 1.524 50.000 ( 80 HN | 80 N | 80 CA ) 113.832 119.237 -5.405 0.445 50.000 ( 94 CA | 94 CB | 94 HB ) 103.043 108.278 -5.234 0.417 50.000 ( 97 HN | 97 N | 97 CA ) 113.393 119.237 -5.843 0.520 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.560 109.469 5.090 0.395 50.000 ( 100 N | 100 CA | 100 HA ) 99.293 108.051 -8.758 1.168 50.000 ( 100 HA | 100 CA | 100 C ) 115.551 108.991 6.560 0.655 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.698 109.283 -7.585 0.876 50.000 ( 105 CA | 105 CB | 105 CG ) 117.795 112.595 5.200 2.059 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.010 109.283 -7.274 0.806 50.000 ( 123 HN | 123 N | 123 CA ) 112.527 119.237 -6.710 0.686 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.027 109.283 -5.257 0.421 50.000 ( 123 CB | 123 CG | 123 HG ) 100.997 109.249 -8.252 1.037 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.080 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07992 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.752 180.000 6.248 1.189 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.723 180.000 5.277 0.848 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.858 180.000 -5.142 0.805 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.729 180.000 5.271 0.846 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -173.367 180.000 -6.633 1.340 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.545 180.000 6.455 1.269 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -172.272 180.000 -7.728 1.819 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.723 180.000 -7.277 1.613 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.437 180.000 -6.563 1.312 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.843 180.000 -7.157 1.560 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.906 180.000 -7.094 1.533 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.683 180.000 5.317 0.861 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.336 180.000 -5.664 0.977 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.119 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11939 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 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_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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5713 SELRPN: 1960 atoms have been selected out of 5713 SELRPN: 1960 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11259 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20991.417 grad(E)=2.724 E(BOND)=663.375 E(ANGL)=129.588 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1758.173 E(ELEC)=-26484.468 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4527 ----------------------- | Etotal =4983.037 grad(E)=113.999 E(BOND)=10955.444 E(ANGL)=15580.566 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=2357.687 E(ELEC)=-26852.575 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-20991.513 grad(E)=2.726 E(BOND)=663.891 E(ANGL)=129.875 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1758.011 E(ELEC)=-26485.204 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20991.666 grad(E)=2.725 E(BOND)=663.973 E(ANGL)=129.742 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1757.764 E(ELEC)=-26485.059 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-20991.817 grad(E)=2.732 E(BOND)=664.297 E(ANGL)=129.491 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1757.188 E(ELEC)=-26484.708 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20992.315 grad(E)=2.727 E(BOND)=664.358 E(ANGL)=129.402 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1756.369 E(ELEC)=-26484.358 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-20992.647 grad(E)=2.729 E(BOND)=664.781 E(ANGL)=129.315 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1755.072 E(ELEC)=-26483.729 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-20992.037 grad(E)=2.829 E(BOND)=664.746 E(ANGL)=131.862 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1753.845 E(ELEC)=-26484.405 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-20992.831 grad(E)=2.730 E(BOND)=664.648 E(ANGL)=129.898 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1754.658 E(ELEC)=-26483.950 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20993.053 grad(E)=2.724 E(BOND)=663.261 E(ANGL)=129.697 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1754.243 E(ELEC)=-26482.168 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20993.062 grad(E)=2.724 E(BOND)=662.938 E(ANGL)=129.661 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1754.139 E(ELEC)=-26481.714 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20993.193 grad(E)=2.724 E(BOND)=662.853 E(ANGL)=129.633 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1754.047 E(ELEC)=-26481.640 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-20993.655 grad(E)=2.743 E(BOND)=662.510 E(ANGL)=129.542 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1753.425 E(ELEC)=-26481.048 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-20994.069 grad(E)=2.742 E(BOND)=663.086 E(ANGL)=129.963 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1752.897 E(ELEC)=-26481.930 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-20994.111 grad(E)=2.733 E(BOND)=662.914 E(ANGL)=129.788 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1753.004 E(ELEC)=-26481.732 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-20994.344 grad(E)=2.724 E(BOND)=663.149 E(ANGL)=129.660 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1752.847 E(ELEC)=-26481.916 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-20994.344 grad(E)=2.724 E(BOND)=663.149 E(ANGL)=129.660 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1752.847 E(ELEC)=-26481.915 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20994.428 grad(E)=2.723 E(BOND)=663.442 E(ANGL)=129.644 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1752.685 E(ELEC)=-26482.115 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-20994.499 grad(E)=2.728 E(BOND)=664.129 E(ANGL)=129.636 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1752.351 E(ELEC)=-26482.530 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-20994.768 grad(E)=2.727 E(BOND)=664.264 E(ANGL)=129.318 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1751.880 E(ELEC)=-26482.145 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 21 ------ stepsize= 0.0015 ----------------------- | Etotal =-20995.103 grad(E)=2.748 E(BOND)=664.808 E(ANGL)=128.601 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1750.569 E(ELEC)=-26480.996 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-20995.552 grad(E)=2.729 E(BOND)=666.983 E(ANGL)=129.638 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1748.911 E(ELEC)=-26482.999 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-20995.584 grad(E)=2.725 E(BOND)=666.493 E(ANGL)=129.370 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1749.236 E(ELEC)=-26482.598 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-20995.692 grad(E)=2.724 E(BOND)=665.200 E(ANGL)=129.482 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1749.002 E(ELEC)=-26481.291 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-20995.813 grad(E)=2.725 E(BOND)=661.891 E(ANGL)=129.801 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1748.384 E(ELEC)=-26477.804 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 26 ------ stepsize= 0.0013 ----------------------- | Etotal =-20995.888 grad(E)=2.745 E(BOND)=658.457 E(ANGL)=129.681 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1747.713 E(ELEC)=-26473.653 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-20995.949 grad(E)=2.729 E(BOND)=659.805 E(ANGL)=129.672 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1747.980 E(ELEC)=-26475.321 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-20996.172 grad(E)=2.726 E(BOND)=659.455 E(ANGL)=129.816 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1747.606 E(ELEC)=-26474.963 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-20996.314 grad(E)=2.732 E(BOND)=659.011 E(ANGL)=130.112 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1747.006 E(ELEC)=-26474.358 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-20996.842 grad(E)=2.725 E(BOND)=661.099 E(ANGL)=129.831 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1746.292 E(ELEC)=-26475.979 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20996.970 grad(E)=2.725 E(BOND)=662.945 E(ANGL)=129.646 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1745.773 E(ELEC)=-26477.250 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 32 ------ stepsize= 0.0014 ----------------------- | Etotal =-20996.743 grad(E)=2.770 E(BOND)=665.122 E(ANGL)=130.006 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1744.964 E(ELEC)=-26478.750 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20997.049 grad(E)=2.726 E(BOND)=663.629 E(ANGL)=129.664 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1745.497 E(ELEC)=-26477.755 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-20997.185 grad(E)=2.725 E(BOND)=664.015 E(ANGL)=129.493 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1745.223 E(ELEC)=-26477.832 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-20997.329 grad(E)=2.736 E(BOND)=665.101 E(ANGL)=129.144 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1744.540 E(ELEC)=-26478.029 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-20997.801 grad(E)=2.729 E(BOND)=665.616 E(ANGL)=129.127 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1743.688 E(ELEC)=-26478.146 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-20998.215 grad(E)=2.729 E(BOND)=667.133 E(ANGL)=129.180 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1741.948 E(ELEC)=-26478.390 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 38 ------ stepsize= 0.0014 ----------------------- | Etotal =-20998.169 grad(E)=2.764 E(BOND)=661.955 E(ANGL)=130.209 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1740.577 E(ELEC)=-26472.825 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-20998.441 grad(E)=2.730 E(BOND)=664.519 E(ANGL)=129.571 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1741.285 E(ELEC)=-26475.731 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-20998.581 grad(E)=2.731 E(BOND)=660.577 E(ANGL)=129.652 | | E(DIHE)=2855.506 E(IMPR)=1.970 E(VDW )=1740.703 E(ELEC)=-26471.428 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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 | ------------------------------------------------------------------------------- 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 5713 X-PLOR> vector do (refx=x) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 778212 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 =-23282.986 grad(E)=2.449 E(BOND)=660.577 E(ANGL)=129.652 | | E(DIHE)=571.101 E(IMPR)=1.970 E(VDW )=1740.703 E(ELEC)=-26471.428 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.389 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23292.218 grad(E)=2.108 E(BOND)=657.100 E(ANGL)=130.085 | | E(DIHE)=571.316 E(IMPR)=2.067 E(VDW )=1739.162 E(ELEC)=-26475.270 | | E(HARM)=0.009 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=79.199 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23315.749 grad(E)=2.473 E(BOND)=654.193 E(ANGL)=139.113 | | E(DIHE)=572.641 E(IMPR)=2.825 E(VDW )=1731.127 E(ELEC)=-26496.361 | | E(HARM)=0.388 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=78.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23348.093 grad(E)=1.993 E(BOND)=647.948 E(ANGL)=155.886 | | E(DIHE)=573.088 E(IMPR)=5.050 E(VDW )=1721.652 E(ELEC)=-26529.279 | | E(HARM)=1.725 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=72.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23348.095 grad(E)=1.976 E(BOND)=647.819 E(ANGL)=155.697 | | E(DIHE)=573.083 E(IMPR)=5.028 E(VDW )=1721.721 E(ELEC)=-26529.015 | | E(HARM)=1.710 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=72.348 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23375.584 grad(E)=1.628 E(BOND)=645.096 E(ANGL)=161.173 | | E(DIHE)=574.132 E(IMPR)=7.754 E(VDW )=1711.417 E(ELEC)=-26549.169 | | E(HARM)=3.281 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=67.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23379.844 grad(E)=2.256 E(BOND)=649.960 E(ANGL)=167.213 | | E(DIHE)=574.828 E(IMPR)=9.741 E(VDW )=1706.112 E(ELEC)=-26560.804 | | E(HARM)=4.573 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=65.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23394.254 grad(E)=2.541 E(BOND)=653.559 E(ANGL)=179.698 | | E(DIHE)=575.939 E(IMPR)=16.457 E(VDW )=1691.914 E(ELEC)=-26586.662 | | E(HARM)=9.260 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=61.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23400.510 grad(E)=1.504 E(BOND)=644.790 E(ANGL)=173.351 | | E(DIHE)=575.508 E(IMPR)=13.839 E(VDW )=1696.496 E(ELEC)=-26577.579 | | E(HARM)=7.336 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=62.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23413.284 grad(E)=1.142 E(BOND)=642.734 E(ANGL)=171.056 | | E(DIHE)=575.689 E(IMPR)=15.426 E(VDW )=1693.613 E(ELEC)=-26584.022 | | E(HARM)=8.427 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=61.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23415.730 grad(E)=1.588 E(BOND)=645.133 E(ANGL)=170.988 | | E(DIHE)=575.830 E(IMPR)=16.586 E(VDW )=1691.831 E(ELEC)=-26588.383 | | E(HARM)=9.294 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=60.589 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23425.036 grad(E)=1.806 E(BOND)=647.468 E(ANGL)=171.125 | | E(DIHE)=576.533 E(IMPR)=19.598 E(VDW )=1689.539 E(ELEC)=-26602.755 | | E(HARM)=11.773 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=59.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23426.668 grad(E)=1.249 E(BOND)=644.106 E(ANGL)=169.985 | | E(DIHE)=576.324 E(IMPR)=18.709 E(VDW )=1690.076 E(ELEC)=-26598.729 | | E(HARM)=10.998 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=59.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23436.352 grad(E)=0.979 E(BOND)=641.890 E(ANGL)=169.763 | | E(DIHE)=576.468 E(IMPR)=19.842 E(VDW )=1690.099 E(ELEC)=-26607.788 | | E(HARM)=12.185 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=59.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-23438.518 grad(E)=1.394 E(BOND)=643.214 E(ANGL)=170.906 | | E(DIHE)=576.591 E(IMPR)=20.746 E(VDW )=1690.282 E(ELEC)=-26614.562 | | E(HARM)=13.204 E(CDIH)=1.902 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23446.795 grad(E)=1.566 E(BOND)=644.396 E(ANGL)=171.992 | | E(DIHE)=577.090 E(IMPR)=22.816 E(VDW )=1690.999 E(ELEC)=-26632.071 | | E(HARM)=16.040 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=59.592 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-23447.623 grad(E)=1.164 E(BOND)=642.256 E(ANGL)=171.152 | | E(DIHE)=576.968 E(IMPR)=22.308 E(VDW )=1690.753 E(ELEC)=-26628.010 | | E(HARM)=15.318 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=59.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23456.384 grad(E)=0.895 E(BOND)=641.001 E(ANGL)=170.190 | | E(DIHE)=577.245 E(IMPR)=23.309 E(VDW )=1690.716 E(ELEC)=-26637.336 | | E(HARM)=17.042 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=59.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23457.914 grad(E)=1.250 E(BOND)=642.613 E(ANGL)=170.559 | | E(DIHE)=577.429 E(IMPR)=23.989 E(VDW )=1690.819 E(ELEC)=-26643.198 | | E(HARM)=18.250 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=59.408 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23464.913 grad(E)=1.553 E(BOND)=646.014 E(ANGL)=174.477 | | E(DIHE)=578.061 E(IMPR)=26.106 E(VDW )=1688.579 E(ELEC)=-26661.786 | | E(HARM)=22.032 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=58.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23465.719 grad(E)=1.133 E(BOND)=643.479 E(ANGL)=173.021 | | E(DIHE)=577.899 E(IMPR)=25.564 E(VDW )=1689.059 E(ELEC)=-26657.263 | | E(HARM)=21.045 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=58.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23474.052 grad(E)=0.875 E(BOND)=640.317 E(ANGL)=176.218 | | E(DIHE)=578.297 E(IMPR)=26.752 E(VDW )=1686.383 E(ELEC)=-26666.141 | | E(HARM)=23.645 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=58.176 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23474.943 grad(E)=1.157 E(BOND)=640.520 E(ANGL)=178.399 | | E(DIHE)=578.484 E(IMPR)=27.328 E(VDW )=1685.271 E(ELEC)=-26670.166 | | E(HARM)=24.929 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=57.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23482.171 grad(E)=1.358 E(BOND)=638.605 E(ANGL)=183.197 | | E(DIHE)=579.187 E(IMPR)=28.725 E(VDW )=1680.342 E(ELEC)=-26680.362 | | E(HARM)=29.054 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=57.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23482.513 grad(E)=1.111 E(BOND)=637.888 E(ANGL)=181.997 | | E(DIHE)=579.059 E(IMPR)=28.463 E(VDW )=1681.155 E(ELEC)=-26678.563 | | E(HARM)=28.275 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=57.412 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23488.850 grad(E)=1.078 E(BOND)=636.809 E(ANGL)=184.263 | | E(DIHE)=579.799 E(IMPR)=29.623 E(VDW )=1677.439 E(ELEC)=-26686.910 | | E(HARM)=31.594 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=57.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23488.914 grad(E)=0.979 E(BOND)=636.486 E(ANGL)=183.921 | | E(DIHE)=579.730 E(IMPR)=29.511 E(VDW )=1677.758 E(ELEC)=-26686.151 | | E(HARM)=31.274 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=57.131 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23494.577 grad(E)=0.800 E(BOND)=634.825 E(ANGL)=185.765 | | E(DIHE)=580.292 E(IMPR)=30.479 E(VDW )=1676.164 E(ELEC)=-26694.584 | | E(HARM)=33.724 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=57.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23494.666 grad(E)=0.899 E(BOND)=635.054 E(ANGL)=186.178 | | E(DIHE)=580.374 E(IMPR)=30.623 E(VDW )=1675.955 E(ELEC)=-26695.781 | | E(HARM)=34.090 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=57.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23499.337 grad(E)=0.927 E(BOND)=636.594 E(ANGL)=187.631 | | E(DIHE)=580.915 E(IMPR)=31.437 E(VDW )=1674.893 E(ELEC)=-26706.002 | | E(HARM)=36.315 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=57.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23499.338 grad(E)=0.916 E(BOND)=636.542 E(ANGL)=187.601 | | E(DIHE)=580.908 E(IMPR)=31.427 E(VDW )=1674.904 E(ELEC)=-26705.883 | | E(HARM)=36.288 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=57.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-23503.998 grad(E)=0.857 E(BOND)=637.821 E(ANGL)=187.360 | | E(DIHE)=581.407 E(IMPR)=31.903 E(VDW )=1674.137 E(ELEC)=-26713.981 | | E(HARM)=38.308 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=57.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-23503.998 grad(E)=0.855 E(BOND)=637.810 E(ANGL)=187.358 | | E(DIHE)=581.405 E(IMPR)=31.901 E(VDW )=1674.139 E(ELEC)=-26713.959 | | E(HARM)=38.303 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=57.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23508.281 grad(E)=0.849 E(BOND)=638.148 E(ANGL)=187.943 | | E(DIHE)=581.717 E(IMPR)=32.354 E(VDW )=1673.671 E(ELEC)=-26720.725 | | E(HARM)=39.953 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=56.957 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23508.286 grad(E)=0.879 E(BOND)=638.259 E(ANGL)=188.002 | | E(DIHE)=581.729 E(IMPR)=32.373 E(VDW )=1673.657 E(ELEC)=-26720.983 | | E(HARM)=40.020 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=56.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-23512.295 grad(E)=0.815 E(BOND)=636.473 E(ANGL)=189.721 | | E(DIHE)=581.921 E(IMPR)=33.090 E(VDW )=1673.002 E(ELEC)=-26726.600 | | E(HARM)=41.822 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=56.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23512.315 grad(E)=0.761 E(BOND)=636.413 E(ANGL)=189.544 | | E(DIHE)=581.908 E(IMPR)=33.040 E(VDW )=1673.038 E(ELEC)=-26726.235 | | E(HARM)=41.698 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=56.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23515.812 grad(E)=0.677 E(BOND)=634.438 E(ANGL)=189.810 | | E(DIHE)=582.235 E(IMPR)=33.509 E(VDW )=1672.109 E(ELEC)=-26728.646 | | E(HARM)=42.910 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=56.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23515.933 grad(E)=0.805 E(BOND)=634.420 E(ANGL)=190.007 | | E(DIHE)=582.310 E(IMPR)=33.621 E(VDW )=1671.918 E(ELEC)=-26729.187 | | E(HARM)=43.199 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=56.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-23519.151 grad(E)=0.765 E(BOND)=633.348 E(ANGL)=190.382 | | E(DIHE)=582.582 E(IMPR)=34.132 E(VDW )=1670.685 E(ELEC)=-26732.055 | | E(HARM)=44.547 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=55.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23563.698 grad(E)=0.831 E(BOND)=633.348 E(ANGL)=190.382 | | E(DIHE)=582.582 E(IMPR)=34.132 E(VDW )=1670.685 E(ELEC)=-26732.055 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=55.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-23562.945 grad(E)=1.739 E(BOND)=635.825 E(ANGL)=193.125 | | E(DIHE)=582.859 E(IMPR)=35.144 E(VDW )=1669.374 E(ELEC)=-26738.164 | | E(HARM)=0.064 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=56.192 | | 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= 0.0004 ----------------------- | Etotal =-23566.030 grad(E)=0.675 E(BOND)=632.556 E(ANGL)=191.278 | | E(DIHE)=582.705 E(IMPR)=34.595 E(VDW )=1670.060 E(ELEC)=-26734.892 | | E(HARM)=0.014 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=55.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23568.258 grad(E)=0.462 E(BOND)=632.804 E(ANGL)=192.921 | | E(DIHE)=582.850 E(IMPR)=35.280 E(VDW )=1669.535 E(ELEC)=-26739.247 | | E(HARM)=0.048 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=55.952 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-23568.859 grad(E)=0.620 E(BOND)=633.733 E(ANGL)=194.640 | | E(DIHE)=582.974 E(IMPR)=35.866 E(VDW )=1669.119 E(ELEC)=-26742.905 | | E(HARM)=0.100 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=55.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23571.788 grad(E)=0.606 E(BOND)=633.921 E(ANGL)=197.202 | | E(DIHE)=583.360 E(IMPR)=37.335 E(VDW )=1667.699 E(ELEC)=-26749.056 | | E(HARM)=0.265 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=55.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-23571.929 grad(E)=0.752 E(BOND)=634.350 E(ANGL)=198.074 | | E(DIHE)=583.469 E(IMPR)=37.747 E(VDW )=1667.332 E(ELEC)=-26750.741 | | E(HARM)=0.330 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=55.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-23575.134 grad(E)=0.658 E(BOND)=633.528 E(ANGL)=203.452 | | E(DIHE)=584.060 E(IMPR)=39.743 E(VDW )=1664.483 E(ELEC)=-26758.304 | | E(HARM)=0.758 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=55.426 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-23575.141 grad(E)=0.686 E(BOND)=633.569 E(ANGL)=203.743 | | E(DIHE)=584.089 E(IMPR)=39.840 E(VDW )=1664.354 E(ELEC)=-26758.662 | | E(HARM)=0.784 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=55.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23578.135 grad(E)=0.623 E(BOND)=632.643 E(ANGL)=207.427 | | E(DIHE)=584.546 E(IMPR)=41.740 E(VDW )=1662.388 E(ELEC)=-26764.701 | | E(HARM)=1.339 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=54.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-23578.175 grad(E)=0.696 E(BOND)=632.721 E(ANGL)=207.968 | | E(DIHE)=584.606 E(IMPR)=41.989 E(VDW )=1662.149 E(ELEC)=-26765.475 | | E(HARM)=1.425 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=54.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23580.775 grad(E)=0.750 E(BOND)=631.807 E(ANGL)=211.402 | | E(DIHE)=585.089 E(IMPR)=44.016 E(VDW )=1660.323 E(ELEC)=-26771.078 | | E(HARM)=2.309 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=53.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23580.827 grad(E)=0.654 E(BOND)=631.690 E(ANGL)=210.907 | | E(DIHE)=585.029 E(IMPR)=43.763 E(VDW )=1660.534 E(ELEC)=-26770.391 | | E(HARM)=2.185 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=54.070 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23583.507 grad(E)=0.599 E(BOND)=631.677 E(ANGL)=213.050 | | E(DIHE)=585.392 E(IMPR)=45.233 E(VDW )=1659.681 E(ELEC)=-26776.764 | | E(HARM)=3.001 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=53.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-23583.568 grad(E)=0.693 E(BOND)=631.918 E(ANGL)=213.518 | | E(DIHE)=585.457 E(IMPR)=45.497 E(VDW )=1659.544 E(ELEC)=-26777.889 | | E(HARM)=3.164 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=53.613 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23586.380 grad(E)=0.665 E(BOND)=632.155 E(ANGL)=215.308 | | E(DIHE)=585.812 E(IMPR)=46.868 E(VDW )=1659.599 E(ELEC)=-26785.469 | | E(HARM)=4.345 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23586.382 grad(E)=0.679 E(BOND)=632.192 E(ANGL)=215.360 | | E(DIHE)=585.820 E(IMPR)=46.898 E(VDW )=1659.602 E(ELEC)=-26785.631 | | E(HARM)=4.373 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=53.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23589.375 grad(E)=0.637 E(BOND)=633.292 E(ANGL)=215.335 | | E(DIHE)=586.283 E(IMPR)=47.963 E(VDW )=1659.833 E(ELEC)=-26792.930 | | E(HARM)=5.711 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=53.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23589.412 grad(E)=0.711 E(BOND)=633.635 E(ANGL)=215.405 | | E(DIHE)=586.341 E(IMPR)=48.099 E(VDW )=1659.874 E(ELEC)=-26793.837 | | E(HARM)=5.895 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=53.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23592.395 grad(E)=0.706 E(BOND)=634.816 E(ANGL)=215.668 | | E(DIHE)=586.824 E(IMPR)=48.992 E(VDW )=1660.083 E(ELEC)=-26801.694 | | E(HARM)=7.654 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23592.396 grad(E)=0.696 E(BOND)=634.769 E(ANGL)=215.656 | | E(DIHE)=586.817 E(IMPR)=48.978 E(VDW )=1660.079 E(ELEC)=-26801.577 | | E(HARM)=7.626 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=53.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23595.854 grad(E)=0.659 E(BOND)=633.797 E(ANGL)=215.894 | | E(DIHE)=587.253 E(IMPR)=49.644 E(VDW )=1659.857 E(ELEC)=-26807.315 | | E(HARM)=9.492 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=53.911 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23596.014 grad(E)=0.811 E(BOND)=633.996 E(ANGL)=216.117 | | E(DIHE)=587.372 E(IMPR)=49.832 E(VDW )=1659.824 E(ELEC)=-26808.846 | | E(HARM)=10.039 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=53.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-23599.858 grad(E)=0.685 E(BOND)=633.346 E(ANGL)=217.440 | | E(DIHE)=588.129 E(IMPR)=50.468 E(VDW )=1658.958 E(ELEC)=-26816.201 | | E(HARM)=12.791 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=53.750 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23599.874 grad(E)=0.729 E(BOND)=633.430 E(ANGL)=217.585 | | E(DIHE)=588.182 E(IMPR)=50.515 E(VDW )=1658.908 E(ELEC)=-26816.704 | | E(HARM)=12.996 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=53.737 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23602.251 grad(E)=0.801 E(BOND)=632.876 E(ANGL)=218.931 | | E(DIHE)=588.699 E(IMPR)=51.132 E(VDW )=1657.223 E(ELEC)=-26821.737 | | E(HARM)=15.610 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=53.577 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23602.386 grad(E)=0.637 E(BOND)=632.605 E(ANGL)=218.567 | | E(DIHE)=588.599 E(IMPR)=51.009 E(VDW )=1657.525 E(ELEC)=-26820.784 | | E(HARM)=15.089 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=53.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23604.735 grad(E)=0.415 E(BOND)=631.295 E(ANGL)=219.855 | | E(DIHE)=589.053 E(IMPR)=51.413 E(VDW )=1655.869 E(ELEC)=-26823.810 | | E(HARM)=16.751 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=53.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-23604.856 grad(E)=0.501 E(BOND)=631.248 E(ANGL)=220.355 | | E(DIHE)=589.185 E(IMPR)=51.534 E(VDW )=1655.415 E(ELEC)=-26824.677 | | E(HARM)=17.251 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=53.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23606.111 grad(E)=0.587 E(BOND)=631.207 E(ANGL)=222.217 | | E(DIHE)=589.504 E(IMPR)=51.966 E(VDW )=1653.744 E(ELEC)=-26828.374 | | E(HARM)=18.560 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=53.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23606.153 grad(E)=0.492 E(BOND)=631.062 E(ANGL)=221.885 | | E(DIHE)=589.455 E(IMPR)=51.898 E(VDW )=1653.995 E(ELEC)=-26827.807 | | E(HARM)=18.353 E(CDIH)=1.503 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23607.502 grad(E)=0.398 E(BOND)=630.960 E(ANGL)=223.862 | | E(DIHE)=589.717 E(IMPR)=52.295 E(VDW )=1652.557 E(ELEC)=-26831.190 | | E(HARM)=19.354 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=53.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23607.511 grad(E)=0.431 E(BOND)=631.012 E(ANGL)=224.071 | | E(DIHE)=589.742 E(IMPR)=52.332 E(VDW )=1652.429 E(ELEC)=-26831.499 | | E(HARM)=19.450 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=53.531 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23608.613 grad(E)=0.450 E(BOND)=630.832 E(ANGL)=225.180 | | E(DIHE)=589.956 E(IMPR)=52.666 E(VDW )=1651.794 E(ELEC)=-26834.247 | | E(HARM)=20.162 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=53.561 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23608.616 grad(E)=0.475 E(BOND)=630.859 E(ANGL)=225.256 | | E(DIHE)=589.968 E(IMPR)=52.686 E(VDW )=1651.760 E(ELEC)=-26834.403 | | E(HARM)=20.204 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=53.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23609.904 grad(E)=0.378 E(BOND)=630.580 E(ANGL)=226.092 | | E(DIHE)=590.159 E(IMPR)=53.037 E(VDW )=1651.212 E(ELEC)=-26836.870 | | E(HARM)=20.894 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=53.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23609.942 grad(E)=0.441 E(BOND)=630.642 E(ANGL)=226.319 | | E(DIHE)=590.199 E(IMPR)=53.112 E(VDW )=1651.109 E(ELEC)=-26837.374 | | E(HARM)=21.043 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=53.619 | | 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= 0.0007 ----------------------- | Etotal =-23610.911 grad(E)=0.484 E(BOND)=631.018 E(ANGL)=226.144 | | E(DIHE)=590.370 E(IMPR)=53.622 E(VDW )=1650.706 E(ELEC)=-26839.598 | | E(HARM)=21.702 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=53.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23610.933 grad(E)=0.418 E(BOND)=630.881 E(ANGL)=226.138 | | E(DIHE)=590.347 E(IMPR)=53.553 E(VDW )=1650.754 E(ELEC)=-26839.308 | | E(HARM)=21.612 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=53.663 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23611.827 grad(E)=0.378 E(BOND)=631.299 E(ANGL)=224.575 | | E(DIHE)=590.490 E(IMPR)=53.846 E(VDW )=1651.024 E(ELEC)=-26840.160 | | E(HARM)=22.004 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=53.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23236 -25.06181 25.69481 velocity [A/ps] : -0.00091 0.02130 0.03742 ang. mom. [amu A/ps] :-158553.47797 39491.40423 80762.39413 kin. ener. [Kcal/mol] : 0.63310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23236 -25.06181 25.69481 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21912.293 E(kin)=1721.538 temperature=101.093 | | Etotal =-23633.831 grad(E)=0.411 E(BOND)=631.299 E(ANGL)=224.575 | | E(DIHE)=590.490 E(IMPR)=53.846 E(VDW )=1651.024 E(ELEC)=-26840.160 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=53.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19936.094 E(kin)=1404.148 temperature=82.455 | | Etotal =-21340.242 grad(E)=16.567 E(BOND)=1222.036 E(ANGL)=670.289 | | E(DIHE)=610.059 E(IMPR)=84.718 E(VDW )=1639.893 E(ELEC)=-26049.262 | | E(HARM)=423.317 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=55.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20762.115 E(kin)=1379.712 temperature=81.020 | | Etotal =-22141.828 grad(E)=13.081 E(BOND)=964.091 E(ANGL)=525.686 | | E(DIHE)=597.852 E(IMPR)=69.083 E(VDW )=1706.402 E(ELEC)=-26416.141 | | E(HARM)=349.525 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=57.450 | | 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 50 steps ----------------------- | E(kin)+E(total)=634.335 E(kin)=172.919 temperature=10.154 | | Etotal =554.781 grad(E)=2.546 E(BOND)=103.046 E(ANGL)=105.318 | | E(DIHE)=5.329 E(IMPR)=7.818 E(VDW )=40.312 E(ELEC)=278.728 | | E(HARM)=144.153 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20235.770 E(kin)=1719.991 temperature=101.002 | | Etotal =-21955.761 grad(E)=15.611 E(BOND)=981.100 E(ANGL)=632.166 | | E(DIHE)=622.131 E(IMPR)=78.931 E(VDW )=1740.765 E(ELEC)=-26443.149 | | E(HARM)=368.965 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=59.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20008.146 E(kin)=1764.757 temperature=103.631 | | Etotal =-21772.903 grad(E)=14.911 E(BOND)=1037.383 E(ANGL)=613.948 | | E(DIHE)=616.884 E(IMPR)=85.285 E(VDW )=1679.623 E(ELEC)=-26281.498 | | E(HARM)=410.827 E(CDIH)=5.395 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.573 E(kin)=147.736 temperature=8.675 | | Etotal =215.909 grad(E)=1.807 E(BOND)=92.433 E(ANGL)=77.435 | | E(DIHE)=3.603 E(IMPR)=4.290 E(VDW )=35.168 E(ELEC)=152.695 | | E(HARM)=28.444 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20385.131 E(kin)=1572.235 temperature=92.326 | | Etotal =-21957.365 grad(E)=13.996 E(BOND)=1000.737 E(ANGL)=569.817 | | E(DIHE)=607.368 E(IMPR)=77.184 E(VDW )=1693.012 E(ELEC)=-26348.819 | | E(HARM)=380.176 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=58.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=594.898 E(kin)=250.855 temperature=14.731 | | Etotal =459.593 grad(E)=2.389 E(BOND)=104.518 E(ANGL)=102.428 | | E(DIHE)=10.547 E(IMPR)=10.266 E(VDW )=40.127 E(ELEC)=234.595 | | E(HARM)=108.324 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20144.534 E(kin)=1735.230 temperature=101.897 | | Etotal =-21879.764 grad(E)=14.304 E(BOND)=1007.006 E(ANGL)=550.951 | | E(DIHE)=624.756 E(IMPR)=73.611 E(VDW )=1716.056 E(ELEC)=-26301.260 | | E(HARM)=389.135 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=57.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20185.123 E(kin)=1688.256 temperature=99.139 | | Etotal =-21873.379 grad(E)=14.504 E(BOND)=1030.028 E(ANGL)=584.672 | | E(DIHE)=624.445 E(IMPR)=72.464 E(VDW )=1736.402 E(ELEC)=-26375.379 | | E(HARM)=390.602 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=58.299 | | 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)=40.464 E(kin)=102.690 temperature=6.030 | | Etotal =103.810 grad(E)=1.362 E(BOND)=79.728 E(ANGL)=48.874 | | E(DIHE)=0.960 E(IMPR)=4.021 E(VDW )=9.193 E(ELEC)=35.837 | | E(HARM)=17.709 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20318.461 E(kin)=1610.908 temperature=94.597 | | Etotal =-21929.370 grad(E)=14.165 E(BOND)=1010.501 E(ANGL)=574.769 | | E(DIHE)=613.061 E(IMPR)=75.611 E(VDW )=1707.475 E(ELEC)=-26357.672 | | E(HARM)=383.651 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=58.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=495.349 E(kin)=220.133 temperature=12.927 | | Etotal =382.069 grad(E)=2.117 E(BOND)=97.940 E(ANGL)=88.542 | | E(DIHE)=11.801 E(IMPR)=8.978 E(VDW )=38.987 E(ELEC)=193.067 | | E(HARM)=89.170 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20220.589 E(kin)=1702.187 temperature=99.957 | | Etotal =-21922.777 grad(E)=14.354 E(BOND)=982.241 E(ANGL)=562.606 | | E(DIHE)=608.394 E(IMPR)=74.121 E(VDW )=1680.447 E(ELEC)=-26287.143 | | E(HARM)=383.311 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=67.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20179.246 E(kin)=1716.565 temperature=100.801 | | Etotal =-21895.811 grad(E)=14.503 E(BOND)=1004.352 E(ANGL)=582.847 | | E(DIHE)=616.065 E(IMPR)=77.171 E(VDW )=1705.245 E(ELEC)=-26340.809 | | E(HARM)=395.848 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=58.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.184 E(kin)=70.008 temperature=4.111 | | Etotal =67.307 grad(E)=0.702 E(BOND)=58.353 E(ANGL)=23.560 | | E(DIHE)=4.889 E(IMPR)=1.644 E(VDW )=9.816 E(ELEC)=38.217 | | E(HARM)=6.904 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20283.658 E(kin)=1637.323 temperature=96.148 | | Etotal =-21920.980 grad(E)=14.250 E(BOND)=1008.964 E(ANGL)=576.788 | | E(DIHE)=613.812 E(IMPR)=76.001 E(VDW )=1706.918 E(ELEC)=-26353.457 | | E(HARM)=386.701 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=58.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=433.285 E(kin)=199.154 temperature=11.695 | | Etotal =332.906 grad(E)=1.872 E(BOND)=89.736 E(ANGL)=77.658 | | E(DIHE)=10.589 E(IMPR)=7.847 E(VDW )=34.132 E(ELEC)=168.447 | | E(HARM)=77.481 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=3.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23217 -25.06262 25.69644 velocity [A/ps] : 0.00400 0.00111 -0.01212 ang. mom. [amu A/ps] : -29877.91268 -4146.58556-107188.08368 kin. ener. [Kcal/mol] : 0.05608 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23217 -25.06262 25.69644 velocity [A/ps] : 0.05495 -0.01490 -0.02018 ang. mom. [amu A/ps] :-131484.57346-244524.11862 -77051.67756 kin. ener. [Kcal/mol] : 1.24552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23217 -25.06262 25.69644 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18922.571 E(kin)=3383.517 temperature=198.689 | | Etotal =-22306.088 grad(E)=13.985 E(BOND)=982.241 E(ANGL)=562.606 | | E(DIHE)=608.394 E(IMPR)=74.121 E(VDW )=1680.447 E(ELEC)=-26287.143 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=67.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16416.182 E(kin)=3133.387 temperature=184.000 | | Etotal =-19549.569 grad(E)=22.745 E(BOND)=1744.574 E(ANGL)=1017.985 | | E(DIHE)=629.225 E(IMPR)=90.745 E(VDW )=1688.686 E(ELEC)=-25555.797 | | E(HARM)=769.944 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=58.626 | | 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)=-17417.082 E(kin)=2992.602 temperature=175.733 | | Etotal =-20409.684 grad(E)=20.259 E(BOND)=1436.196 E(ANGL)=902.612 | | E(DIHE)=616.841 E(IMPR)=80.861 E(VDW )=1701.759 E(ELEC)=-25883.867 | | E(HARM)=665.981 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=63.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=818.303 E(kin)=218.280 temperature=12.818 | | Etotal =690.009 grad(E)=1.782 E(BOND)=124.410 E(ANGL)=108.883 | | E(DIHE)=5.582 E(IMPR)=6.026 E(VDW )=37.374 E(ELEC)=285.674 | | E(HARM)=262.773 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16660.009 E(kin)=3457.023 temperature=203.005 | | Etotal =-20117.032 grad(E)=22.196 E(BOND)=1489.373 E(ANGL)=1059.084 | | E(DIHE)=629.992 E(IMPR)=95.659 E(VDW )=1796.643 E(ELEC)=-25968.273 | | E(HARM)=708.628 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=63.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16456.174 E(kin)=3456.229 temperature=202.959 | | Etotal =-19912.403 grad(E)=21.861 E(BOND)=1572.654 E(ANGL)=1009.158 | | E(DIHE)=630.324 E(IMPR)=92.241 E(VDW )=1736.545 E(ELEC)=-25758.912 | | E(HARM)=732.325 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=65.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.843 E(kin)=127.331 temperature=7.477 | | Etotal =189.884 grad(E)=1.085 E(BOND)=101.846 E(ANGL)=66.639 | | E(DIHE)=1.582 E(IMPR)=2.912 E(VDW )=55.655 E(ELEC)=182.889 | | E(HARM)=18.823 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=4.244 | | 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)=-16936.628 E(kin)=3224.416 temperature=189.346 | | Etotal =-20161.043 grad(E)=21.060 E(BOND)=1504.425 E(ANGL)=955.885 | | E(DIHE)=623.583 E(IMPR)=86.551 E(VDW )=1719.152 E(ELEC)=-25821.390 | | E(HARM)=699.153 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=64.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=757.175 E(kin)=292.689 temperature=17.187 | | Etotal =563.832 grad(E)=1.679 E(BOND)=132.591 E(ANGL)=104.815 | | E(DIHE)=7.892 E(IMPR)=7.401 E(VDW )=50.494 E(ELEC)=247.856 | | E(HARM)=189.215 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=5.179 | | 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 778260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16578.413 E(kin)=3336.526 temperature=195.929 | | Etotal =-19914.939 grad(E)=21.854 E(BOND)=1535.648 E(ANGL)=1006.038 | | E(DIHE)=633.705 E(IMPR)=91.359 E(VDW )=1738.182 E(ELEC)=-25749.854 | | E(HARM)=750.056 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=67.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16626.784 E(kin)=3388.485 temperature=198.980 | | Etotal =-20015.269 grad(E)=21.551 E(BOND)=1537.537 E(ANGL)=1000.423 | | E(DIHE)=632.517 E(IMPR)=86.935 E(VDW )=1728.894 E(ELEC)=-25829.454 | | E(HARM)=753.008 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=66.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.941 E(kin)=97.455 temperature=5.723 | | Etotal =105.953 grad(E)=0.978 E(BOND)=88.980 E(ANGL)=54.875 | | E(DIHE)=1.406 E(IMPR)=4.528 E(VDW )=23.376 E(ELEC)=74.979 | | E(HARM)=19.382 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16833.347 E(kin)=3279.105 temperature=192.557 | | Etotal =-20112.452 grad(E)=21.224 E(BOND)=1515.462 E(ANGL)=970.731 | | E(DIHE)=626.561 E(IMPR)=86.679 E(VDW )=1722.399 E(ELEC)=-25824.078 | | E(HARM)=717.105 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=65.019 | | 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 150 steps ----------------------- | E(kin)+E(total)=635.829 E(kin)=257.408 temperature=15.116 | | Etotal =469.470 grad(E)=1.501 E(BOND)=120.843 E(ANGL)=93.641 | | E(DIHE)=7.741 E(IMPR)=6.586 E(VDW )=43.623 E(ELEC)=206.986 | | E(HARM)=156.965 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16638.897 E(kin)=3650.561 temperature=214.370 | | Etotal =-20289.458 grad(E)=19.949 E(BOND)=1409.727 E(ANGL)=884.110 | | E(DIHE)=617.372 E(IMPR)=90.455 E(VDW )=1768.700 E(ELEC)=-25820.083 | | E(HARM)=692.798 E(CDIH)=7.543 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16575.583 E(kin)=3423.952 temperature=201.063 | | Etotal =-19999.535 grad(E)=21.597 E(BOND)=1533.646 E(ANGL)=993.195 | | E(DIHE)=624.817 E(IMPR)=90.099 E(VDW )=1757.414 E(ELEC)=-25805.889 | | E(HARM)=737.650 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=61.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.392 E(kin)=87.412 temperature=5.133 | | Etotal =93.573 grad(E)=0.896 E(BOND)=86.326 E(ANGL)=51.088 | | E(DIHE)=3.661 E(IMPR)=3.319 E(VDW )=16.705 E(ELEC)=76.168 | | E(HARM)=14.664 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16768.906 E(kin)=3315.317 temperature=194.684 | | Etotal =-20084.223 grad(E)=21.317 E(BOND)=1520.008 E(ANGL)=976.347 | | E(DIHE)=626.125 E(IMPR)=87.534 E(VDW )=1731.153 E(ELEC)=-25819.531 | | E(HARM)=722.241 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=64.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=561.909 E(kin)=235.666 temperature=13.839 | | Etotal =412.166 grad(E)=1.384 E(BOND)=113.478 E(ANGL)=85.578 | | E(DIHE)=6.990 E(IMPR)=6.122 E(VDW )=41.556 E(ELEC)=183.426 | | E(HARM)=136.423 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=4.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23165 -25.06379 25.69384 velocity [A/ps] : -0.00731 0.01192 -0.00636 ang. mom. [amu A/ps] : -15640.58263 114809.76939 -11419.48562 kin. ener. [Kcal/mol] : 0.08060 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23165 -25.06379 25.69384 velocity [A/ps] : 0.00770 0.05839 -0.02005 ang. mom. [amu A/ps] : 246285.53247 69087.46198 -85244.27370 kin. ener. [Kcal/mol] : 1.32111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23165 -25.06379 25.69384 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15852.462 E(kin)=5129.794 temperature=301.235 | | Etotal =-20982.256 grad(E)=19.516 E(BOND)=1409.727 E(ANGL)=884.110 | | E(DIHE)=617.372 E(IMPR)=90.455 E(VDW )=1768.700 E(ELEC)=-25820.083 | | E(HARM)=0.000 E(CDIH)=7.543 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 | ------------------------------------------------------------------------------- NBONDS: found 777706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12755.232 E(kin)=4927.885 temperature=289.378 | | Etotal =-17683.117 grad(E)=27.517 E(BOND)=2158.805 E(ANGL)=1461.165 | | E(DIHE)=645.040 E(IMPR)=100.498 E(VDW )=1666.802 E(ELEC)=-24971.101 | | E(HARM)=1178.441 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=70.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14031.423 E(kin)=4600.083 temperature=270.129 | | Etotal =-18631.507 grad(E)=25.342 E(BOND)=1902.739 E(ANGL)=1290.059 | | E(DIHE)=629.346 E(IMPR)=95.638 E(VDW )=1770.119 E(ELEC)=-25399.284 | | E(HARM)=998.038 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=73.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1028.282 E(kin)=262.665 temperature=15.424 | | Etotal =887.181 grad(E)=1.731 E(BOND)=149.460 E(ANGL)=141.068 | | E(DIHE)=8.925 E(IMPR)=3.799 E(VDW )=67.269 E(ELEC)=325.448 | | E(HARM)=401.442 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=6.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13022.290 E(kin)=5119.283 temperature=300.617 | | Etotal =-18141.574 grad(E)=27.295 E(BOND)=2056.428 E(ANGL)=1489.735 | | E(DIHE)=644.705 E(IMPR)=103.952 E(VDW )=1797.563 E(ELEC)=-25407.755 | | E(HARM)=1106.434 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=60.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12797.539 E(kin)=5159.199 temperature=302.961 | | Etotal =-17956.738 grad(E)=26.986 E(BOND)=2068.125 E(ANGL)=1409.976 | | E(DIHE)=647.791 E(IMPR)=102.150 E(VDW )=1736.270 E(ELEC)=-25135.015 | | E(HARM)=1135.407 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=68.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.469 E(kin)=122.018 temperature=7.165 | | Etotal =185.145 grad(E)=0.929 E(BOND)=92.565 E(ANGL)=73.501 | | E(DIHE)=2.478 E(IMPR)=3.330 E(VDW )=37.562 E(ELEC)=160.930 | | E(HARM)=25.846 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13414.481 E(kin)=4879.641 temperature=286.545 | | Etotal =-18294.122 grad(E)=26.164 E(BOND)=1985.432 E(ANGL)=1350.018 | | E(DIHE)=638.568 E(IMPR)=98.894 E(VDW )=1753.194 E(ELEC)=-25267.149 | | E(HARM)=1066.723 E(CDIH)=9.251 E(NCS )=0.000 E(NOE )=70.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=956.942 E(kin)=346.545 temperature=20.350 | | Etotal =724.232 grad(E)=1.614 E(BOND)=149.303 E(ANGL)=127.461 | | E(DIHE)=11.312 E(IMPR)=4.833 E(VDW )=57.048 E(ELEC)=288.733 | | E(HARM)=292.625 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=6.111 | | 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 777480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12956.616 E(kin)=5029.850 temperature=295.366 | | Etotal =-17986.466 grad(E)=27.123 E(BOND)=2096.653 E(ANGL)=1417.202 | | E(DIHE)=643.104 E(IMPR)=103.169 E(VDW )=1805.752 E(ELEC)=-25228.034 | | E(HARM)=1105.115 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=64.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13016.843 E(kin)=5094.807 temperature=299.180 | | Etotal =-18111.649 grad(E)=26.664 E(BOND)=2037.482 E(ANGL)=1397.796 | | E(DIHE)=643.520 E(IMPR)=99.674 E(VDW )=1790.889 E(ELEC)=-25281.843 | | E(HARM)=1121.729 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=68.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.042 E(kin)=100.757 temperature=5.917 | | Etotal =108.294 grad(E)=0.862 E(BOND)=92.423 E(ANGL)=59.826 | | E(DIHE)=2.153 E(IMPR)=3.368 E(VDW )=11.597 E(ELEC)=66.278 | | E(HARM)=14.521 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13281.935 E(kin)=4951.363 temperature=290.757 | | Etotal =-18233.298 grad(E)=26.331 E(BOND)=2002.782 E(ANGL)=1365.944 | | E(DIHE)=640.219 E(IMPR)=99.154 E(VDW )=1765.759 E(ELEC)=-25272.047 | | E(HARM)=1085.058 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=70.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=803.779 E(kin)=306.160 temperature=17.979 | | Etotal =600.819 grad(E)=1.429 E(BOND)=135.316 E(ANGL)=111.943 | | E(DIHE)=9.607 E(IMPR)=4.415 E(VDW )=50.301 E(ELEC)=238.936 | | E(HARM)=240.477 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=5.803 | | 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 777688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13052.494 E(kin)=5423.662 temperature=318.491 | | Etotal =-18476.157 grad(E)=24.997 E(BOND)=1847.708 E(ANGL)=1288.818 | | E(DIHE)=634.018 E(IMPR)=101.328 E(VDW )=1788.293 E(ELEC)=-25322.894 | | E(HARM)=1094.570 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=80.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12983.285 E(kin)=5133.402 temperature=301.446 | | Etotal =-18116.687 grad(E)=26.626 E(BOND)=2028.824 E(ANGL)=1401.573 | | E(DIHE)=635.392 E(IMPR)=100.596 E(VDW )=1786.088 E(ELEC)=-25269.440 | | E(HARM)=1118.230 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=70.654 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.547 E(kin)=86.315 temperature=5.069 | | Etotal =95.628 grad(E)=0.711 E(BOND)=72.969 E(ANGL)=50.356 | | E(DIHE)=3.119 E(IMPR)=3.300 E(VDW )=15.993 E(ELEC)=60.414 | | E(HARM)=18.987 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13207.272 E(kin)=4996.873 temperature=293.429 | | Etotal =-18204.145 grad(E)=26.405 E(BOND)=2009.292 E(ANGL)=1374.851 | | E(DIHE)=639.012 E(IMPR)=99.514 E(VDW )=1770.841 E(ELEC)=-25271.396 | | E(HARM)=1093.351 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=70.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=708.128 E(kin)=279.958 temperature=16.440 | | Etotal =524.951 grad(E)=1.294 E(BOND)=123.252 E(ANGL)=101.343 | | E(DIHE)=8.719 E(IMPR)=4.211 E(VDW )=45.156 E(ELEC)=209.121 | | E(HARM)=208.969 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23118 -25.06374 25.69087 velocity [A/ps] : -0.03318 -0.02052 0.04247 ang. mom. [amu A/ps] : -96674.51687-176514.21951 -55751.55802 kin. ener. [Kcal/mol] : 1.13533 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23118 -25.06374 25.69087 velocity [A/ps] : -0.01904 -0.02163 0.00865 ang. mom. [amu A/ps] : -25258.51204 163808.93330 111385.20653 kin. ener. [Kcal/mol] : 0.30908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23118 -25.06374 25.69087 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12758.349 E(kin)=6812.377 temperature=400.040 | | Etotal =-19570.726 grad(E)=24.473 E(BOND)=1847.708 E(ANGL)=1288.818 | | E(DIHE)=634.018 E(IMPR)=101.328 E(VDW )=1788.293 E(ELEC)=-25322.894 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=80.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9000.543 E(kin)=6482.407 temperature=380.663 | | Etotal =-15482.950 grad(E)=32.365 E(BOND)=2809.512 E(ANGL)=1861.762 | | E(DIHE)=658.104 E(IMPR)=125.143 E(VDW )=1604.040 E(ELEC)=-24303.320 | | E(HARM)=1656.442 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=91.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10612.722 E(kin)=6190.385 temperature=363.515 | | Etotal =-16803.107 grad(E)=29.788 E(BOND)=2426.183 E(ANGL)=1660.094 | | E(DIHE)=649.139 E(IMPR)=110.046 E(VDW )=1721.943 E(ELEC)=-24771.966 | | E(HARM)=1317.002 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=72.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1239.974 E(kin)=282.837 temperature=16.609 | | Etotal =1100.547 grad(E)=1.732 E(BOND)=192.928 E(ANGL)=144.704 | | E(DIHE)=8.731 E(IMPR)=9.770 E(VDW )=113.365 E(ELEC)=371.383 | | E(HARM)=547.137 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=9.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9373.431 E(kin)=6783.019 temperature=398.316 | | Etotal =-16156.450 grad(E)=31.995 E(BOND)=2642.109 E(ANGL)=1843.373 | | E(DIHE)=672.153 E(IMPR)=116.129 E(VDW )=1777.178 E(ELEC)=-24773.752 | | E(HARM)=1471.644 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=82.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.255 E(kin)=6883.027 temperature=404.189 | | Etotal =-15953.282 grad(E)=31.602 E(BOND)=2650.139 E(ANGL)=1835.394 | | E(DIHE)=667.894 E(IMPR)=116.354 E(VDW )=1708.994 E(ELEC)=-24501.246 | | E(HARM)=1479.345 E(CDIH)=14.566 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 50 steps ----------------------- | E(kin)+E(total)=167.957 E(kin)=150.679 temperature=8.848 | | Etotal =246.808 grad(E)=0.958 E(BOND)=109.696 E(ANGL)=79.749 | | E(DIHE)=5.556 E(IMPR)=3.238 E(VDW )=41.369 E(ELEC)=167.173 | | E(HARM)=54.448 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=6.509 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9841.489 E(kin)=6536.706 temperature=383.852 | | Etotal =-16378.195 grad(E)=30.695 E(BOND)=2538.161 E(ANGL)=1747.744 | | E(DIHE)=658.516 E(IMPR)=113.200 E(VDW )=1715.468 E(ELEC)=-24636.606 | | E(HARM)=1398.173 E(CDIH)=13.114 E(NCS )=0.000 E(NOE )=74.035 | | 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 100 steps ----------------------- | E(kin)+E(total)=1173.743 E(kin)=413.870 temperature=24.304 | | Etotal =903.665 grad(E)=1.667 E(BOND)=192.785 E(ANGL)=146.055 | | E(DIHE)=11.895 E(IMPR)=7.932 E(VDW )=85.577 E(ELEC)=318.211 | | E(HARM)=397.178 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=8.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9265.351 E(kin)=6773.890 temperature=397.780 | | Etotal =-16039.241 grad(E)=31.469 E(BOND)=2631.352 E(ANGL)=1821.035 | | E(DIHE)=665.636 E(IMPR)=115.276 E(VDW )=1802.567 E(ELEC)=-24647.834 | | E(HARM)=1481.660 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=77.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9371.013 E(kin)=6791.551 temperature=398.817 | | Etotal =-16162.564 grad(E)=31.197 E(BOND)=2598.974 E(ANGL)=1796.245 | | E(DIHE)=667.811 E(IMPR)=113.105 E(VDW )=1819.621 E(ELEC)=-24720.747 | | E(HARM)=1472.234 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=77.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.440 E(kin)=113.460 temperature=6.663 | | Etotal =133.875 grad(E)=0.839 E(BOND)=92.973 E(ANGL)=77.353 | | E(DIHE)=2.951 E(IMPR)=3.032 E(VDW )=47.488 E(ELEC)=63.382 | | E(HARM)=9.527 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=7.142 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9684.663 E(kin)=6621.654 temperature=388.840 | | Etotal =-16306.318 grad(E)=30.862 E(BOND)=2558.432 E(ANGL)=1763.911 | | E(DIHE)=661.615 E(IMPR)=113.168 E(VDW )=1750.186 E(ELEC)=-24664.653 | | E(HARM)=1422.860 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=75.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=984.304 E(kin)=364.576 temperature=21.409 | | Etotal =748.808 grad(E)=1.464 E(BOND)=168.762 E(ANGL)=129.378 | | E(DIHE)=10.790 E(IMPR)=6.709 E(VDW )=89.692 E(ELEC)=265.364 | | E(HARM)=326.215 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9509.998 E(kin)=7092.757 temperature=416.505 | | Etotal =-16602.755 grad(E)=29.674 E(BOND)=2369.311 E(ANGL)=1668.503 | | E(DIHE)=645.142 E(IMPR)=118.331 E(VDW )=1771.792 E(ELEC)=-24639.758 | | E(HARM)=1367.313 E(CDIH)=24.090 E(NCS )=0.000 E(NOE )=72.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9351.479 E(kin)=6860.104 temperature=402.843 | | Etotal =-16211.583 grad(E)=31.174 E(BOND)=2586.569 E(ANGL)=1809.204 | | E(DIHE)=652.836 E(IMPR)=117.101 E(VDW )=1792.273 E(ELEC)=-24740.113 | | E(HARM)=1479.849 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=76.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.990 E(kin)=99.621 temperature=5.850 | | Etotal =138.804 grad(E)=0.775 E(BOND)=104.185 E(ANGL)=71.215 | | E(DIHE)=6.363 E(IMPR)=4.410 E(VDW )=24.129 E(ELEC)=95.852 | | E(HARM)=45.914 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9601.367 E(kin)=6681.267 temperature=392.341 | | Etotal =-16282.634 grad(E)=30.940 E(BOND)=2565.466 E(ANGL)=1775.234 | | E(DIHE)=659.420 E(IMPR)=114.151 E(VDW )=1760.708 E(ELEC)=-24683.518 | | E(HARM)=1437.107 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=75.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=865.412 E(kin)=335.900 temperature=19.725 | | Etotal =653.479 grad(E)=1.333 E(BOND)=155.636 E(ANGL)=119.191 | | E(DIHE)=10.578 E(IMPR)=6.444 E(VDW )=80.691 E(ELEC)=237.019 | | E(HARM)=284.514 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=7.627 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23483 -25.06780 25.69187 velocity [A/ps] : 0.04607 -0.01878 -0.02840 ang. mom. [amu A/ps] : -1843.99550-205496.16202-193533.45447 kin. ener. [Kcal/mol] : 1.12015 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23483 -25.06780 25.69187 velocity [A/ps] : -0.06131 -0.05577 -0.03138 ang. mom. [amu A/ps] :-120186.77855 45944.58667 -53511.12716 kin. ener. [Kcal/mol] : 2.68089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23483 -25.06780 25.69187 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9327.723 E(kin)=8642.345 temperature=507.501 | | Etotal =-17970.068 grad(E)=29.158 E(BOND)=2369.311 E(ANGL)=1668.503 | | E(DIHE)=645.142 E(IMPR)=118.331 E(VDW )=1771.792 E(ELEC)=-24639.758 | | E(HARM)=0.000 E(CDIH)=24.090 E(NCS )=0.000 E(NOE )=72.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5299.869 E(kin)=8352.319 temperature=490.469 | | Etotal =-13652.188 grad(E)=35.387 E(BOND)=3233.006 E(ANGL)=2241.557 | | E(DIHE)=674.763 E(IMPR)=137.106 E(VDW )=1621.887 E(ELEC)=-23680.962 | | E(HARM)=2028.804 E(CDIH)=16.034 E(NCS )=0.000 E(NOE )=75.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7104.065 E(kin)=7848.462 temperature=460.882 | | Etotal =-14952.527 grad(E)=33.401 E(BOND)=2943.010 E(ANGL)=2052.869 | | E(DIHE)=660.917 E(IMPR)=122.738 E(VDW )=1724.212 E(ELEC)=-24140.311 | | E(HARM)=1590.128 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=80.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1368.503 E(kin)=318.124 temperature=18.681 | | Etotal =1254.867 grad(E)=1.543 E(BOND)=202.949 E(ANGL)=186.191 | | E(DIHE)=9.311 E(IMPR)=8.340 E(VDW )=105.591 E(ELEC)=339.839 | | E(HARM)=677.276 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=7.416 | | 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 775845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5636.555 E(kin)=8576.300 temperature=503.622 | | Etotal =-14212.854 grad(E)=35.458 E(BOND)=3237.036 E(ANGL)=2233.370 | | E(DIHE)=675.009 E(IMPR)=141.198 E(VDW )=1740.125 E(ELEC)=-24115.620 | | E(HARM)=1776.702 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=89.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5369.290 E(kin)=8577.212 temperature=503.676 | | Etotal =-13946.502 grad(E)=35.217 E(BOND)=3223.391 E(ANGL)=2225.157 | | E(DIHE)=677.700 E(IMPR)=136.188 E(VDW )=1651.545 E(ELEC)=-23769.579 | | E(HARM)=1808.519 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.225 E(kin)=96.812 temperature=5.685 | | Etotal =199.413 grad(E)=0.450 E(BOND)=128.934 E(ANGL)=49.164 | | E(DIHE)=1.535 E(IMPR)=6.071 E(VDW )=38.252 E(ELEC)=174.224 | | E(HARM)=78.468 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.914 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6236.677 E(kin)=8212.837 temperature=482.279 | | Etotal =-14449.515 grad(E)=34.309 E(BOND)=3083.200 E(ANGL)=2139.013 | | E(DIHE)=669.309 E(IMPR)=129.463 E(VDW )=1687.879 E(ELEC)=-23954.945 | | E(HARM)=1699.323 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=82.445 | | 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)=1303.519 E(kin)=433.656 temperature=25.465 | | Etotal =1029.685 grad(E)=1.454 E(BOND)=220.362 E(ANGL)=161.130 | | E(DIHE)=10.721 E(IMPR)=9.921 E(VDW )=87.330 E(ELEC)=327.540 | | E(HARM)=494.321 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5524.486 E(kin)=8436.899 temperature=495.436 | | Etotal =-13961.385 grad(E)=35.288 E(BOND)=3184.602 E(ANGL)=2234.004 | | E(DIHE)=671.333 E(IMPR)=126.325 E(VDW )=1786.151 E(ELEC)=-23892.516 | | E(HARM)=1824.877 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=92.828 | | 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)=-5653.465 E(kin)=8492.243 temperature=498.686 | | Etotal =-14145.709 grad(E)=34.884 E(BOND)=3151.737 E(ANGL)=2196.057 | | E(DIHE)=666.867 E(IMPR)=130.048 E(VDW )=1741.922 E(ELEC)=-23951.874 | | E(HARM)=1823.199 E(CDIH)=13.899 E(NCS )=0.000 E(NOE )=82.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.345 E(kin)=82.890 temperature=4.867 | | Etotal =118.412 grad(E)=0.443 E(BOND)=89.278 E(ANGL)=45.009 | | E(DIHE)=4.693 E(IMPR)=4.121 E(VDW )=42.822 E(ELEC)=93.122 | | E(HARM)=30.865 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=7.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6042.273 E(kin)=8305.973 temperature=487.748 | | Etotal =-14348.246 grad(E)=34.500 E(BOND)=3106.046 E(ANGL)=2158.028 | | E(DIHE)=668.495 E(IMPR)=129.658 E(VDW )=1705.893 E(ELEC)=-23953.921 | | E(HARM)=1740.615 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=82.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1100.005 E(kin)=380.802 temperature=22.362 | | Etotal =855.581 grad(E)=1.245 E(BOND)=189.931 E(ANGL)=136.773 | | E(DIHE)=9.235 E(IMPR)=8.447 E(VDW )=79.653 E(ELEC)=272.790 | | E(HARM)=408.203 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5772.050 E(kin)=8784.624 temperature=515.855 | | Etotal =-14556.673 grad(E)=34.023 E(BOND)=2964.441 E(ANGL)=2070.120 | | E(DIHE)=651.905 E(IMPR)=129.636 E(VDW )=1779.702 E(ELEC)=-23911.123 | | E(HARM)=1662.622 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=74.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5658.831 E(kin)=8562.753 temperature=502.827 | | Etotal =-14221.585 grad(E)=34.873 E(BOND)=3154.982 E(ANGL)=2198.779 | | E(DIHE)=653.867 E(IMPR)=130.145 E(VDW )=1779.498 E(ELEC)=-24007.751 | | E(HARM)=1769.539 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=85.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.596 E(kin)=81.077 temperature=4.761 | | Etotal =109.446 grad(E)=0.332 E(BOND)=114.812 E(ANGL)=54.880 | | E(DIHE)=8.717 E(IMPR)=2.914 E(VDW )=46.195 E(ELEC)=106.437 | | E(HARM)=40.258 E(CDIH)=4.685 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)=-5946.413 E(kin)=8370.168 temperature=491.518 | | Etotal =-14316.581 grad(E)=34.594 E(BOND)=3118.280 E(ANGL)=2168.215 | | E(DIHE)=664.838 E(IMPR)=129.780 E(VDW )=1724.294 E(ELEC)=-23967.379 | | E(HARM)=1747.846 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=83.207 | | 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 200 steps ----------------------- | E(kin)+E(total)=967.853 E(kin)=350.377 temperature=20.575 | | Etotal =744.994 grad(E)=1.102 E(BOND)=175.498 E(ANGL)=122.860 | | E(DIHE)=11.094 E(IMPR)=7.462 E(VDW )=79.422 E(ELEC)=243.283 | | E(HARM)=354.309 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=7.180 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.00977 -0.00295 -0.07724 ang. mom. [amu A/ps] : 182971.00795-148588.05037-187419.93706 kin. ener. [Kcal/mol] : 2.07231 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.03409 0.03805 -0.01591 ang. mom. [amu A/ps] : -79601.77842 88110.92516 178615.68577 kin. ener. [Kcal/mol] : 0.97733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 776051 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)=-6350.261 E(kin)=8565.223 temperature=502.972 | | Etotal =-14915.485 grad(E)=33.538 E(BOND)=2964.441 E(ANGL)=2070.120 | | E(DIHE)=1955.715 E(IMPR)=129.636 E(VDW )=1779.702 E(ELEC)=-23911.123 | | E(HARM)=0.000 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=74.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5064.912 E(kin)=8348.030 temperature=490.218 | | Etotal =-13412.942 grad(E)=35.541 E(BOND)=3177.022 E(ANGL)=2462.218 | | E(DIHE)=1850.165 E(IMPR)=169.746 E(VDW )=1421.971 E(ELEC)=-22595.660 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=89.472 | | 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)=-5732.355 E(kin)=8352.683 temperature=490.491 | | Etotal =-14085.038 grad(E)=34.419 E(BOND)=3099.595 E(ANGL)=2300.543 | | E(DIHE)=1866.093 E(IMPR)=152.805 E(VDW )=1763.188 E(ELEC)=-23368.477 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=83.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=442.831 E(kin)=98.857 temperature=5.805 | | Etotal =456.318 grad(E)=0.541 E(BOND)=110.138 E(ANGL)=96.376 | | E(DIHE)=30.541 E(IMPR)=11.851 E(VDW )=171.383 E(ELEC)=473.939 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=4.335 | | 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 771600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4324.599 E(kin)=8416.174 temperature=494.219 | | Etotal =-12740.773 grad(E)=36.296 E(BOND)=3226.172 E(ANGL)=2570.706 | | E(DIHE)=1876.114 E(IMPR)=181.040 E(VDW )=772.014 E(ELEC)=-21474.533 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=94.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.074 E(kin)=8426.888 temperature=494.848 | | Etotal =-13110.962 grad(E)=35.441 E(BOND)=3207.031 E(ANGL)=2495.020 | | E(DIHE)=1844.860 E(IMPR)=175.865 E(VDW )=1013.145 E(ELEC)=-21961.180 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=94.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.318 E(kin)=72.093 temperature=4.233 | | Etotal =226.334 grad(E)=0.443 E(BOND)=86.470 E(ANGL)=56.171 | | E(DIHE)=10.617 E(IMPR)=8.499 E(VDW )=180.711 E(ELEC)=341.318 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5208.214 E(kin)=8389.786 temperature=492.670 | | Etotal =-13598.000 grad(E)=34.930 E(BOND)=3153.313 E(ANGL)=2397.781 | | E(DIHE)=1855.477 E(IMPR)=164.335 E(VDW )=1388.166 E(ELEC)=-22664.828 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=88.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=629.249 E(kin)=94.136 temperature=5.528 | | Etotal =605.750 grad(E)=0.711 E(BOND)=112.647 E(ANGL)=125.208 | | E(DIHE)=25.208 E(IMPR)=15.469 E(VDW )=414.313 E(ELEC)=815.892 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=7.335 | | 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 764100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4018.859 E(kin)=8502.772 temperature=499.304 | | Etotal =-12521.631 grad(E)=36.444 E(BOND)=3216.112 E(ANGL)=2599.094 | | E(DIHE)=1844.338 E(IMPR)=185.508 E(VDW )=662.298 E(ELEC)=-21139.651 | | E(HARM)=0.000 E(CDIH)=22.136 E(NCS )=0.000 E(NOE )=88.534 | | 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)=-4178.018 E(kin)=8481.720 temperature=498.068 | | Etotal =-12659.739 grad(E)=35.818 E(BOND)=3240.404 E(ANGL)=2547.670 | | E(DIHE)=1868.779 E(IMPR)=181.666 E(VDW )=682.412 E(ELEC)=-21289.728 | | E(HARM)=0.000 E(CDIH)=23.049 E(NCS )=0.000 E(NOE )=86.010 | | 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)=83.480 E(kin)=91.632 temperature=5.381 | | Etotal =125.905 grad(E)=0.655 E(BOND)=76.776 E(ANGL)=70.744 | | E(DIHE)=15.019 E(IMPR)=7.540 E(VDW )=39.563 E(ELEC)=116.118 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=9.304 | | 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)=-4864.816 E(kin)=8420.431 temperature=494.469 | | Etotal =-13285.246 grad(E)=35.226 E(BOND)=3182.343 E(ANGL)=2447.744 | | E(DIHE)=1859.911 E(IMPR)=170.112 E(VDW )=1152.915 E(ELEC)=-22206.462 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=87.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=708.617 E(kin)=102.883 temperature=6.042 | | Etotal =667.484 grad(E)=0.810 E(BOND)=110.045 E(ANGL)=130.814 | | E(DIHE)=23.198 E(IMPR)=15.660 E(VDW )=475.021 E(ELEC)=931.923 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3967.383 E(kin)=8498.190 temperature=499.035 | | Etotal =-12465.573 grad(E)=36.078 E(BOND)=3194.563 E(ANGL)=2584.857 | | E(DIHE)=1822.525 E(IMPR)=161.549 E(VDW )=588.602 E(ELEC)=-20930.780 | | E(HARM)=0.000 E(CDIH)=22.443 E(NCS )=0.000 E(NOE )=90.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4001.886 E(kin)=8508.231 temperature=499.625 | | Etotal =-12510.117 grad(E)=35.889 E(BOND)=3245.553 E(ANGL)=2560.701 | | E(DIHE)=1841.412 E(IMPR)=180.814 E(VDW )=638.711 E(ELEC)=-21090.926 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=94.431 | | 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)=29.262 E(kin)=88.628 temperature=5.204 | | Etotal =91.568 grad(E)=0.536 E(BOND)=77.803 E(ANGL)=64.494 | | E(DIHE)=11.526 E(IMPR)=8.081 E(VDW )=24.159 E(ELEC)=83.995 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=9.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4649.083 E(kin)=8442.381 temperature=495.758 | | Etotal =-13091.464 grad(E)=35.392 E(BOND)=3198.145 E(ANGL)=2475.983 | | E(DIHE)=1855.286 E(IMPR)=172.788 E(VDW )=1024.364 E(ELEC)=-21927.578 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=89.600 | | 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 200 steps ----------------------- | E(kin)+E(total)=718.637 E(kin)=106.526 temperature=6.255 | | Etotal =670.002 grad(E)=0.804 E(BOND)=106.513 E(ANGL)=127.540 | | E(DIHE)=22.383 E(IMPR)=14.890 E(VDW )=467.927 E(ELEC)=941.516 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=9.044 | | 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 746161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3829.620 E(kin)=8492.195 temperature=498.683 | | Etotal =-12321.815 grad(E)=35.602 E(BOND)=3263.662 E(ANGL)=2464.210 | | E(DIHE)=1855.888 E(IMPR)=190.086 E(VDW )=591.442 E(ELEC)=-20809.278 | | E(HARM)=0.000 E(CDIH)=24.010 E(NCS )=0.000 E(NOE )=98.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3903.452 E(kin)=8494.786 temperature=498.836 | | Etotal =-12398.238 grad(E)=36.053 E(BOND)=3269.337 E(ANGL)=2576.349 | | E(DIHE)=1833.570 E(IMPR)=177.415 E(VDW )=553.321 E(ELEC)=-20921.940 | | E(HARM)=0.000 E(CDIH)=24.848 E(NCS )=0.000 E(NOE )=88.862 | | 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)=44.752 E(kin)=73.958 temperature=4.343 | | Etotal =89.461 grad(E)=0.517 E(BOND)=59.426 E(ANGL)=67.341 | | E(DIHE)=11.976 E(IMPR)=7.672 E(VDW )=29.915 E(ELEC)=78.289 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4499.957 E(kin)=8452.862 temperature=496.374 | | Etotal =-12952.819 grad(E)=35.524 E(BOND)=3212.384 E(ANGL)=2496.056 | | E(DIHE)=1850.943 E(IMPR)=173.713 E(VDW )=930.155 E(ELEC)=-21726.450 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=89.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=708.877 E(kin)=103.013 temperature=6.049 | | Etotal =661.523 grad(E)=0.800 E(BOND)=102.923 E(ANGL)=124.627 | | E(DIHE)=22.471 E(IMPR)=13.877 E(VDW )=459.178 E(ELEC)=933.915 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=8.601 | | 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 737553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3819.016 E(kin)=8650.220 temperature=507.963 | | Etotal =-12469.236 grad(E)=35.326 E(BOND)=3267.162 E(ANGL)=2433.012 | | E(DIHE)=1862.503 E(IMPR)=179.251 E(VDW )=578.302 E(ELEC)=-20920.154 | | E(HARM)=0.000 E(CDIH)=24.993 E(NCS )=0.000 E(NOE )=105.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3790.914 E(kin)=8516.852 temperature=500.131 | | Etotal =-12307.766 grad(E)=36.208 E(BOND)=3281.550 E(ANGL)=2574.623 | | E(DIHE)=1859.771 E(IMPR)=179.922 E(VDW )=586.538 E(ELEC)=-20902.993 | | E(HARM)=0.000 E(CDIH)=23.042 E(NCS )=0.000 E(NOE )=89.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.869 E(kin)=77.154 temperature=4.531 | | Etotal =89.410 grad(E)=0.467 E(BOND)=71.073 E(ANGL)=64.335 | | E(DIHE)=6.284 E(IMPR)=7.859 E(VDW )=31.892 E(ELEC)=71.935 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=9.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4381.783 E(kin)=8463.527 temperature=497.000 | | Etotal =-12845.310 grad(E)=35.638 E(BOND)=3223.911 E(ANGL)=2509.151 | | E(DIHE)=1852.414 E(IMPR)=174.748 E(VDW )=872.886 E(ELEC)=-21589.207 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=89.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=699.270 E(kin)=101.999 temperature=5.990 | | Etotal =650.999 grad(E)=0.797 E(BOND)=101.656 E(ANGL)=120.376 | | E(DIHE)=20.933 E(IMPR)=13.271 E(VDW )=438.489 E(ELEC)=906.571 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=8.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3675.442 E(kin)=8444.819 temperature=495.901 | | Etotal =-12120.261 grad(E)=36.221 E(BOND)=3388.544 E(ANGL)=2627.625 | | E(DIHE)=1830.012 E(IMPR)=192.410 E(VDW )=516.423 E(ELEC)=-20781.206 | | E(HARM)=0.000 E(CDIH)=22.999 E(NCS )=0.000 E(NOE )=82.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.949 E(kin)=8493.897 temperature=498.783 | | Etotal =-12252.846 grad(E)=36.320 E(BOND)=3283.339 E(ANGL)=2593.284 | | E(DIHE)=1852.413 E(IMPR)=184.291 E(VDW )=538.879 E(ELEC)=-20828.101 | | E(HARM)=0.000 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=101.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.341 E(kin)=80.780 temperature=4.744 | | Etotal =102.242 grad(E)=0.590 E(BOND)=79.444 E(ANGL)=76.648 | | E(DIHE)=12.597 E(IMPR)=4.745 E(VDW )=60.658 E(ELEC)=121.358 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=10.400 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4292.807 E(kin)=8467.865 temperature=497.255 | | Etotal =-12760.672 grad(E)=35.735 E(BOND)=3232.401 E(ANGL)=2521.170 | | E(DIHE)=1852.414 E(IMPR)=176.111 E(VDW )=825.170 E(ELEC)=-21480.478 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=91.176 | | 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 350 steps ----------------------- | E(kin)+E(total)=683.397 E(kin)=99.813 temperature=5.861 | | Etotal =638.539 grad(E)=0.807 E(BOND)=100.954 E(ANGL)=118.854 | | E(DIHE)=19.956 E(IMPR)=12.858 E(VDW )=423.073 E(ELEC)=881.759 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=9.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3573.831 E(kin)=8500.522 temperature=499.172 | | Etotal =-12074.353 grad(E)=36.100 E(BOND)=3393.359 E(ANGL)=2551.082 | | E(DIHE)=1838.896 E(IMPR)=186.020 E(VDW )=506.039 E(ELEC)=-20662.615 | | E(HARM)=0.000 E(CDIH)=24.263 E(NCS )=0.000 E(NOE )=88.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3646.333 E(kin)=8503.445 temperature=499.344 | | Etotal =-12149.778 grad(E)=36.344 E(BOND)=3286.738 E(ANGL)=2583.698 | | E(DIHE)=1847.868 E(IMPR)=188.617 E(VDW )=510.274 E(ELEC)=-20677.706 | | E(HARM)=0.000 E(CDIH)=20.439 E(NCS )=0.000 E(NOE )=90.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.250 E(kin)=62.607 temperature=3.676 | | Etotal =76.423 grad(E)=0.442 E(BOND)=80.500 E(ANGL)=64.400 | | E(DIHE)=11.192 E(IMPR)=6.864 E(VDW )=40.386 E(ELEC)=92.510 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=14.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4211.998 E(kin)=8472.313 temperature=497.516 | | Etotal =-12684.310 grad(E)=35.811 E(BOND)=3239.193 E(ANGL)=2528.986 | | E(DIHE)=1851.846 E(IMPR)=177.674 E(VDW )=785.808 E(ELEC)=-21380.131 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=91.066 | | 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 400 steps ----------------------- | E(kin)+E(total)=674.144 E(kin)=96.674 temperature=5.677 | | Etotal =631.121 grad(E)=0.796 E(BOND)=100.253 E(ANGL)=115.354 | | E(DIHE)=19.141 E(IMPR)=12.948 E(VDW )=409.471 E(ELEC)=867.102 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=10.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3622.913 E(kin)=8439.908 temperature=495.613 | | Etotal =-12062.820 grad(E)=36.338 E(BOND)=3377.636 E(ANGL)=2638.248 | | E(DIHE)=1842.449 E(IMPR)=173.858 E(VDW )=530.470 E(ELEC)=-20767.953 | | E(HARM)=0.000 E(CDIH)=35.361 E(NCS )=0.000 E(NOE )=107.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3556.778 E(kin)=8520.564 temperature=500.349 | | Etotal =-12077.342 grad(E)=36.397 E(BOND)=3281.124 E(ANGL)=2566.879 | | E(DIHE)=1849.926 E(IMPR)=177.940 E(VDW )=581.417 E(ELEC)=-20651.094 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=94.794 | | 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)=33.328 E(kin)=67.596 temperature=3.969 | | Etotal =77.018 grad(E)=0.458 E(BOND)=65.478 E(ANGL)=62.533 | | E(DIHE)=9.142 E(IMPR)=6.044 E(VDW )=43.158 E(ELEC)=55.885 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=12.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4139.195 E(kin)=8477.674 temperature=497.831 | | Etotal =-12616.870 grad(E)=35.877 E(BOND)=3243.852 E(ANGL)=2533.196 | | E(DIHE)=1851.632 E(IMPR)=177.704 E(VDW )=763.098 E(ELEC)=-21299.127 | | E(HARM)=0.000 E(CDIH)=21.295 E(NCS )=0.000 E(NOE )=91.480 | | 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 450 steps ----------------------- | E(kin)+E(total)=668.205 E(kin)=95.105 temperature=5.585 | | Etotal =625.381 grad(E)=0.788 E(BOND)=97.898 E(ANGL)=111.375 | | E(DIHE)=18.312 E(IMPR)=12.373 E(VDW )=391.625 E(ELEC)=849.215 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=10.820 | | 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 722132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3530.253 E(kin)=8434.455 temperature=495.293 | | Etotal =-11964.708 grad(E)=36.680 E(BOND)=3340.484 E(ANGL)=2656.488 | | E(DIHE)=1850.553 E(IMPR)=183.635 E(VDW )=567.940 E(ELEC)=-20677.155 | | E(HARM)=0.000 E(CDIH)=23.796 E(NCS )=0.000 E(NOE )=89.552 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3592.484 E(kin)=8504.565 temperature=499.410 | | Etotal =-12097.049 grad(E)=36.317 E(BOND)=3276.244 E(ANGL)=2600.253 | | E(DIHE)=1854.351 E(IMPR)=175.143 E(VDW )=532.866 E(ELEC)=-20650.572 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=94.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.168 E(kin)=66.050 temperature=3.879 | | Etotal =74.163 grad(E)=0.391 E(BOND)=63.116 E(ANGL)=56.367 | | E(DIHE)=8.610 E(IMPR)=3.980 E(VDW )=15.802 E(ELEC)=51.554 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=11.457 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4084.524 E(kin)=8480.363 temperature=497.989 | | Etotal =-12564.887 grad(E)=35.921 E(BOND)=3247.091 E(ANGL)=2539.902 | | E(DIHE)=1851.904 E(IMPR)=177.448 E(VDW )=740.075 E(ELEC)=-21234.272 | | E(HARM)=0.000 E(CDIH)=21.177 E(NCS )=0.000 E(NOE )=91.787 | | 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 500 steps ----------------------- | E(kin)+E(total)=654.846 E(kin)=92.962 temperature=5.459 | | Etotal =613.890 grad(E)=0.769 E(BOND)=95.490 E(ANGL)=109.024 | | E(DIHE)=17.603 E(IMPR)=11.831 E(VDW )=377.927 E(ELEC)=828.958 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3415.946 E(kin)=8464.682 temperature=497.068 | | Etotal =-11880.628 grad(E)=36.917 E(BOND)=3326.420 E(ANGL)=2587.454 | | E(DIHE)=1827.558 E(IMPR)=195.697 E(VDW )=473.482 E(ELEC)=-20402.175 | | E(HARM)=0.000 E(CDIH)=26.752 E(NCS )=0.000 E(NOE )=84.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3446.334 E(kin)=8502.784 temperature=499.305 | | Etotal =-11949.119 grad(E)=36.490 E(BOND)=3284.391 E(ANGL)=2596.190 | | E(DIHE)=1852.053 E(IMPR)=183.400 E(VDW )=502.113 E(ELEC)=-20478.784 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=87.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.143 E(kin)=56.085 temperature=3.293 | | Etotal =56.445 grad(E)=0.345 E(BOND)=66.125 E(ANGL)=47.892 | | E(DIHE)=16.014 E(IMPR)=4.669 E(VDW )=38.091 E(ELEC)=92.186 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=12.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4026.507 E(kin)=8482.401 temperature=498.108 | | Etotal =-12508.908 grad(E)=35.972 E(BOND)=3250.482 E(ANGL)=2545.019 | | E(DIHE)=1851.918 E(IMPR)=177.989 E(VDW )=718.442 E(ELEC)=-21165.591 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=91.434 | | 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 550 steps ----------------------- | E(kin)+E(total)=650.812 E(kin)=90.464 temperature=5.312 | | Etotal =611.741 grad(E)=0.759 E(BOND)=93.819 E(ANGL)=106.189 | | E(DIHE)=17.465 E(IMPR)=11.496 E(VDW )=366.955 E(ELEC)=820.149 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=11.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3306.696 E(kin)=8483.433 temperature=498.169 | | Etotal =-11790.128 grad(E)=36.768 E(BOND)=3309.094 E(ANGL)=2614.021 | | E(DIHE)=1822.618 E(IMPR)=173.399 E(VDW )=575.918 E(ELEC)=-20385.613 | | E(HARM)=0.000 E(CDIH)=23.282 E(NCS )=0.000 E(NOE )=77.152 | | 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)=-3353.410 E(kin)=8501.419 temperature=499.225 | | Etotal =-11854.829 grad(E)=36.578 E(BOND)=3298.281 E(ANGL)=2582.186 | | E(DIHE)=1833.133 E(IMPR)=184.985 E(VDW )=548.582 E(ELEC)=-20415.819 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=92.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.951 E(kin)=56.608 temperature=3.324 | | Etotal =69.556 grad(E)=0.375 E(BOND)=66.451 E(ANGL)=54.499 | | E(DIHE)=8.343 E(IMPR)=8.161 E(VDW )=47.624 E(ELEC)=51.363 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=11.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3970.416 E(kin)=8483.986 temperature=498.201 | | Etotal =-12454.402 grad(E)=36.023 E(BOND)=3254.465 E(ANGL)=2548.116 | | E(DIHE)=1850.352 E(IMPR)=178.572 E(VDW )=704.287 E(ELEC)=-21103.110 | | E(HARM)=0.000 E(CDIH)=21.376 E(NCS )=0.000 E(NOE )=91.539 | | 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 600 steps ----------------------- | E(kin)+E(total)=650.407 E(kin)=88.297 temperature=5.185 | | Etotal =613.290 grad(E)=0.753 E(BOND)=92.795 E(ANGL)=103.390 | | E(DIHE)=17.674 E(IMPR)=11.420 E(VDW )=354.722 E(ELEC)=812.252 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=11.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3439.042 E(kin)=8492.245 temperature=498.686 | | Etotal =-11931.287 grad(E)=36.686 E(BOND)=3319.589 E(ANGL)=2583.369 | | E(DIHE)=1843.569 E(IMPR)=186.749 E(VDW )=549.429 E(ELEC)=-20522.236 | | E(HARM)=0.000 E(CDIH)=21.359 E(NCS )=0.000 E(NOE )=86.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3313.530 E(kin)=8531.541 temperature=500.994 | | Etotal =-11845.071 grad(E)=36.539 E(BOND)=3297.137 E(ANGL)=2608.448 | | E(DIHE)=1836.717 E(IMPR)=184.888 E(VDW )=579.492 E(ELEC)=-20455.196 | | E(HARM)=0.000 E(CDIH)=19.833 E(NCS )=0.000 E(NOE )=83.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.899 E(kin)=57.501 temperature=3.377 | | Etotal =94.403 grad(E)=0.302 E(BOND)=56.955 E(ANGL)=57.850 | | E(DIHE)=11.656 E(IMPR)=6.881 E(VDW )=25.857 E(ELEC)=63.694 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=8.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3919.886 E(kin)=8487.644 temperature=498.416 | | Etotal =-12407.530 grad(E)=36.063 E(BOND)=3257.748 E(ANGL)=2552.757 | | E(DIHE)=1849.303 E(IMPR)=179.058 E(VDW )=694.687 E(ELEC)=-21053.270 | | E(HARM)=0.000 E(CDIH)=21.257 E(NCS )=0.000 E(NOE )=90.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=649.186 E(kin)=87.245 temperature=5.123 | | Etotal =611.753 grad(E)=0.741 E(BOND)=91.255 E(ANGL)=101.897 | | E(DIHE)=17.663 E(IMPR)=11.263 E(VDW )=342.499 E(ELEC)=799.451 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=11.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3490.999 E(kin)=8533.596 temperature=501.115 | | Etotal =-12024.595 grad(E)=36.232 E(BOND)=3306.807 E(ANGL)=2568.655 | | E(DIHE)=1837.500 E(IMPR)=192.437 E(VDW )=618.486 E(ELEC)=-20647.866 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=83.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.364 E(kin)=8521.691 temperature=500.415 | | Etotal =-12001.055 grad(E)=36.284 E(BOND)=3262.464 E(ANGL)=2575.528 | | E(DIHE)=1833.415 E(IMPR)=186.435 E(VDW )=578.385 E(ELEC)=-20549.929 | | E(HARM)=0.000 E(CDIH)=18.019 E(NCS )=0.000 E(NOE )=94.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.626 E(kin)=64.382 temperature=3.781 | | Etotal =70.703 grad(E)=0.377 E(BOND)=61.283 E(ANGL)=46.461 | | E(DIHE)=8.249 E(IMPR)=6.125 E(VDW )=52.982 E(ELEC)=98.564 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=10.113 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3888.420 E(kin)=8490.076 temperature=498.559 | | Etotal =-12378.496 grad(E)=36.078 E(BOND)=3258.085 E(ANGL)=2554.384 | | E(DIHE)=1848.169 E(IMPR)=179.585 E(VDW )=686.380 E(ELEC)=-21017.318 | | E(HARM)=0.000 E(CDIH)=21.026 E(NCS )=0.000 E(NOE )=91.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=635.843 E(kin)=86.261 temperature=5.065 | | Etotal =599.020 grad(E)=0.724 E(BOND)=89.456 E(ANGL)=99.146 | | E(DIHE)=17.644 E(IMPR)=11.140 E(VDW )=331.699 E(ELEC)=781.645 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=11.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3466.832 E(kin)=8571.327 temperature=503.330 | | Etotal =-12038.160 grad(E)=35.492 E(BOND)=3264.624 E(ANGL)=2525.169 | | E(DIHE)=1844.416 E(IMPR)=174.149 E(VDW )=629.506 E(ELEC)=-20582.471 | | E(HARM)=0.000 E(CDIH)=18.203 E(NCS )=0.000 E(NOE )=88.245 | | 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)=-3525.046 E(kin)=8510.607 temperature=499.765 | | Etotal =-12035.653 grad(E)=36.171 E(BOND)=3245.226 E(ANGL)=2574.074 | | E(DIHE)=1828.629 E(IMPR)=185.039 E(VDW )=606.337 E(ELEC)=-20584.276 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=88.280 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.148 E(kin)=72.236 temperature=4.242 | | Etotal =89.614 grad(E)=0.499 E(BOND)=56.786 E(ANGL)=54.997 | | E(DIHE)=10.345 E(IMPR)=4.970 E(VDW )=38.133 E(ELEC)=45.504 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=6.575 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3864.195 E(kin)=8491.445 temperature=498.639 | | Etotal =-12355.640 grad(E)=36.085 E(BOND)=3257.227 E(ANGL)=2555.696 | | E(DIHE)=1846.866 E(IMPR)=179.948 E(VDW )=681.044 E(ELEC)=-20988.448 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=90.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=621.063 E(kin)=85.551 temperature=5.024 | | Etotal =585.451 grad(E)=0.711 E(BOND)=87.716 E(ANGL)=96.956 | | E(DIHE)=17.929 E(IMPR)=10.923 E(VDW )=321.224 E(ELEC)=762.918 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=10.918 | | 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 720284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3451.468 E(kin)=8514.935 temperature=500.019 | | Etotal =-11966.403 grad(E)=35.679 E(BOND)=3263.137 E(ANGL)=2516.109 | | E(DIHE)=1869.872 E(IMPR)=174.973 E(VDW )=593.847 E(ELEC)=-20486.665 | | E(HARM)=0.000 E(CDIH)=18.387 E(NCS )=0.000 E(NOE )=83.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3451.283 E(kin)=8512.256 temperature=499.861 | | Etotal =-11963.539 grad(E)=36.202 E(BOND)=3249.402 E(ANGL)=2563.501 | | E(DIHE)=1854.660 E(IMPR)=176.332 E(VDW )=588.341 E(ELEC)=-20506.465 | | E(HARM)=0.000 E(CDIH)=21.369 E(NCS )=0.000 E(NOE )=89.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.195 E(kin)=61.451 temperature=3.609 | | Etotal =64.266 grad(E)=0.408 E(BOND)=52.953 E(ANGL)=54.082 | | E(DIHE)=11.958 E(IMPR)=8.940 E(VDW )=16.014 E(ELEC)=46.338 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=7.918 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3838.388 E(kin)=8492.746 temperature=498.716 | | Etotal =-12331.134 grad(E)=36.092 E(BOND)=3256.738 E(ANGL)=2556.184 | | E(DIHE)=1847.353 E(IMPR)=179.722 E(VDW )=675.250 E(ELEC)=-20958.324 | | E(HARM)=0.000 E(CDIH)=21.048 E(NCS )=0.000 E(NOE )=90.894 | | 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 800 steps ----------------------- | E(kin)+E(total)=609.609 E(kin)=84.397 temperature=4.956 | | Etotal =574.976 grad(E)=0.697 E(BOND)=85.977 E(ANGL)=94.865 | | E(DIHE)=17.716 E(IMPR)=10.845 E(VDW )=311.858 E(ELEC)=747.939 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=10.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3416.384 E(kin)=8563.142 temperature=502.850 | | Etotal =-11979.526 grad(E)=35.682 E(BOND)=3140.556 E(ANGL)=2573.510 | | E(DIHE)=1863.383 E(IMPR)=174.428 E(VDW )=488.236 E(ELEC)=-20341.259 | | E(HARM)=0.000 E(CDIH)=24.312 E(NCS )=0.000 E(NOE )=97.309 | | 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)=-3420.248 E(kin)=8511.756 temperature=499.832 | | Etotal =-11932.004 grad(E)=36.172 E(BOND)=3243.714 E(ANGL)=2579.070 | | E(DIHE)=1843.427 E(IMPR)=185.615 E(VDW )=565.639 E(ELEC)=-20460.104 | | E(HARM)=0.000 E(CDIH)=20.227 E(NCS )=0.000 E(NOE )=90.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.423 E(kin)=55.152 temperature=3.239 | | Etotal =57.927 grad(E)=0.408 E(BOND)=50.507 E(ANGL)=44.012 | | E(DIHE)=12.928 E(IMPR)=7.176 E(VDW )=45.561 E(ELEC)=58.897 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=10.297 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3813.792 E(kin)=8493.864 temperature=498.781 | | Etotal =-12307.656 grad(E)=36.097 E(BOND)=3255.972 E(ANGL)=2557.530 | | E(DIHE)=1847.122 E(IMPR)=180.069 E(VDW )=668.802 E(ELEC)=-20929.017 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=90.866 | | 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 850 steps ----------------------- | E(kin)+E(total)=599.541 E(kin)=83.083 temperature=4.879 | | Etotal =565.833 grad(E)=0.684 E(BOND)=84.360 E(ANGL)=92.805 | | E(DIHE)=17.495 E(IMPR)=10.754 E(VDW )=303.845 E(ELEC)=735.154 | | E(HARM)=0.000 E(CDIH)=5.547 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 722117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3299.110 E(kin)=8562.227 temperature=502.796 | | Etotal =-11861.338 grad(E)=36.171 E(BOND)=3162.174 E(ANGL)=2563.613 | | E(DIHE)=1840.451 E(IMPR)=195.581 E(VDW )=508.572 E(ELEC)=-20256.832 | | E(HARM)=0.000 E(CDIH)=24.670 E(NCS )=0.000 E(NOE )=100.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.991 E(kin)=8501.703 temperature=499.242 | | Etotal =-11816.694 grad(E)=36.235 E(BOND)=3254.108 E(ANGL)=2618.311 | | E(DIHE)=1863.029 E(IMPR)=195.745 E(VDW )=511.348 E(ELEC)=-20371.370 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=89.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.255 E(kin)=54.444 temperature=3.197 | | Etotal =65.520 grad(E)=0.240 E(BOND)=49.586 E(ANGL)=38.358 | | E(DIHE)=11.092 E(IMPR)=9.164 E(VDW )=35.221 E(ELEC)=51.936 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3786.080 E(kin)=8494.299 temperature=498.807 | | Etotal =-12280.380 grad(E)=36.104 E(BOND)=3255.869 E(ANGL)=2560.907 | | E(DIHE)=1848.006 E(IMPR)=180.940 E(VDW )=660.055 E(ELEC)=-20898.037 | | E(HARM)=0.000 E(CDIH)=21.094 E(NCS )=0.000 E(NOE )=90.787 | | 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 900 steps ----------------------- | E(kin)+E(total)=593.883 E(kin)=81.775 temperature=4.802 | | Etotal =561.486 grad(E)=0.667 E(BOND)=82.814 E(ANGL)=91.706 | | E(DIHE)=17.583 E(IMPR)=11.260 E(VDW )=297.595 E(ELEC)=725.874 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=10.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3378.215 E(kin)=8457.005 temperature=496.617 | | Etotal =-11835.221 grad(E)=36.392 E(BOND)=3218.798 E(ANGL)=2570.367 | | E(DIHE)=1832.937 E(IMPR)=198.419 E(VDW )=618.394 E(ELEC)=-20370.425 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=80.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3300.882 E(kin)=8522.962 temperature=500.490 | | Etotal =-11823.843 grad(E)=36.278 E(BOND)=3245.578 E(ANGL)=2641.884 | | E(DIHE)=1826.633 E(IMPR)=195.208 E(VDW )=561.440 E(ELEC)=-20414.663 | | E(HARM)=0.000 E(CDIH)=21.411 E(NCS )=0.000 E(NOE )=98.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.503 E(kin)=60.483 temperature=3.552 | | Etotal =74.748 grad(E)=0.270 E(BOND)=61.199 E(ANGL)=54.356 | | E(DIHE)=7.758 E(IMPR)=5.418 E(VDW )=39.305 E(ELEC)=83.222 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=9.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3760.544 E(kin)=8495.808 temperature=498.896 | | Etotal =-12256.352 grad(E)=36.113 E(BOND)=3255.327 E(ANGL)=2565.169 | | E(DIHE)=1846.881 E(IMPR)=181.691 E(VDW )=654.865 E(ELEC)=-20872.596 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=91.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=588.194 E(kin)=81.048 temperature=4.759 | | Etotal =556.201 grad(E)=0.654 E(BOND)=81.851 E(ANGL)=91.923 | | E(DIHE)=17.856 E(IMPR)=11.481 E(VDW )=290.633 E(ELEC)=714.966 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=10.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3533.866 E(kin)=8580.621 temperature=503.876 | | Etotal =-12114.487 grad(E)=36.011 E(BOND)=3155.180 E(ANGL)=2528.855 | | E(DIHE)=1821.733 E(IMPR)=187.808 E(VDW )=647.560 E(ELEC)=-20566.151 | | E(HARM)=0.000 E(CDIH)=25.326 E(NCS )=0.000 E(NOE )=85.203 | | 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)=-3408.061 E(kin)=8536.266 temperature=501.271 | | Etotal =-11944.327 grad(E)=36.166 E(BOND)=3234.279 E(ANGL)=2587.228 | | E(DIHE)=1841.693 E(IMPR)=196.071 E(VDW )=598.965 E(ELEC)=-20511.922 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=88.935 | | 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)=65.923 E(kin)=57.683 temperature=3.387 | | Etotal =95.207 grad(E)=0.239 E(BOND)=72.039 E(ANGL)=44.679 | | E(DIHE)=13.528 E(IMPR)=6.583 E(VDW )=26.506 E(ELEC)=62.241 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3742.920 E(kin)=8497.831 temperature=499.014 | | Etotal =-12240.750 grad(E)=36.116 E(BOND)=3254.275 E(ANGL)=2566.272 | | E(DIHE)=1846.622 E(IMPR)=182.410 E(VDW )=652.070 E(ELEC)=-20854.562 | | E(HARM)=0.000 E(CDIH)=21.076 E(NCS )=0.000 E(NOE )=91.088 | | 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 1000 steps ----------------------- | E(kin)+E(total)=578.613 E(kin)=80.526 temperature=4.729 | | Etotal =546.781 grad(E)=0.640 E(BOND)=81.517 E(ANGL)=90.279 | | E(DIHE)=17.701 E(IMPR)=11.714 E(VDW )=283.598 E(ELEC)=701.420 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=10.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3441.282 E(kin)=8480.356 temperature=497.988 | | Etotal =-11921.638 grad(E)=36.478 E(BOND)=3268.000 E(ANGL)=2544.410 | | E(DIHE)=1848.719 E(IMPR)=199.183 E(VDW )=448.398 E(ELEC)=-20346.705 | | E(HARM)=0.000 E(CDIH)=23.605 E(NCS )=0.000 E(NOE )=92.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3500.332 E(kin)=8502.637 temperature=499.297 | | Etotal =-12002.969 grad(E)=36.029 E(BOND)=3226.265 E(ANGL)=2558.000 | | E(DIHE)=1840.029 E(IMPR)=192.561 E(VDW )=578.743 E(ELEC)=-20503.021 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=85.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.598 E(kin)=53.958 temperature=3.169 | | Etotal =61.328 grad(E)=0.285 E(BOND)=66.279 E(ANGL)=45.588 | | E(DIHE)=9.875 E(IMPR)=8.849 E(VDW )=70.051 E(ELEC)=114.974 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3731.368 E(kin)=8498.060 temperature=499.028 | | Etotal =-12229.427 grad(E)=36.112 E(BOND)=3252.941 E(ANGL)=2565.878 | | E(DIHE)=1846.308 E(IMPR)=182.893 E(VDW )=648.578 E(ELEC)=-20837.822 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=90.831 | | 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 1050 steps ----------------------- | E(kin)+E(total)=567.071 E(kin)=79.469 temperature=4.667 | | Etotal =536.168 grad(E)=0.627 E(BOND)=81.077 E(ANGL)=88.680 | | E(DIHE)=17.465 E(IMPR)=11.793 E(VDW )=277.625 E(ELEC)=689.055 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=10.368 | | 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 729936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3508.735 E(kin)=8539.223 temperature=501.445 | | Etotal =-12047.958 grad(E)=35.909 E(BOND)=3209.488 E(ANGL)=2619.038 | | E(DIHE)=1835.183 E(IMPR)=192.733 E(VDW )=557.319 E(ELEC)=-20571.338 | | E(HARM)=0.000 E(CDIH)=18.616 E(NCS )=0.000 E(NOE )=91.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3437.055 E(kin)=8523.608 temperature=500.528 | | Etotal =-11960.663 grad(E)=36.060 E(BOND)=3223.379 E(ANGL)=2586.242 | | E(DIHE)=1827.652 E(IMPR)=192.622 E(VDW )=521.267 E(ELEC)=-20425.545 | | E(HARM)=0.000 E(CDIH)=18.537 E(NCS )=0.000 E(NOE )=95.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.793 E(kin)=47.965 temperature=2.817 | | Etotal =58.073 grad(E)=0.204 E(BOND)=53.702 E(ANGL)=38.514 | | E(DIHE)=10.161 E(IMPR)=7.617 E(VDW )=52.818 E(ELEC)=82.371 | | E(HARM)=0.000 E(CDIH)=4.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3717.990 E(kin)=8499.221 temperature=499.096 | | Etotal =-12217.211 grad(E)=36.110 E(BOND)=3251.597 E(ANGL)=2566.804 | | E(DIHE)=1845.460 E(IMPR)=183.335 E(VDW )=642.791 E(ELEC)=-20819.082 | | E(HARM)=0.000 E(CDIH)=20.855 E(NCS )=0.000 E(NOE )=91.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=557.442 E(kin)=78.493 temperature=4.609 | | Etotal =526.969 grad(E)=0.615 E(BOND)=80.272 E(ANGL)=87.133 | | E(DIHE)=17.634 E(IMPR)=11.811 E(VDW )=272.767 E(ELEC)=678.895 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=10.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3551.895 E(kin)=8532.299 temperature=501.038 | | Etotal =-12084.194 grad(E)=35.778 E(BOND)=3233.598 E(ANGL)=2541.082 | | E(DIHE)=1834.811 E(IMPR)=178.539 E(VDW )=546.657 E(ELEC)=-20525.738 | | E(HARM)=0.000 E(CDIH)=26.151 E(NCS )=0.000 E(NOE )=80.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.631 E(kin)=8518.242 temperature=500.213 | | Etotal =-12073.873 grad(E)=35.965 E(BOND)=3224.576 E(ANGL)=2573.904 | | E(DIHE)=1829.747 E(IMPR)=192.370 E(VDW )=560.363 E(ELEC)=-20564.067 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=90.466 | | 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)=25.101 E(kin)=52.172 temperature=3.064 | | Etotal =52.600 grad(E)=0.219 E(BOND)=62.713 E(ANGL)=50.440 | | E(DIHE)=11.256 E(IMPR)=6.425 E(VDW )=17.466 E(ELEC)=68.144 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3710.931 E(kin)=8500.048 temperature=499.144 | | Etotal =-12210.979 grad(E)=36.103 E(BOND)=3250.422 E(ANGL)=2567.112 | | E(DIHE)=1844.777 E(IMPR)=183.728 E(VDW )=639.207 E(ELEC)=-20807.995 | | E(HARM)=0.000 E(CDIH)=20.765 E(NCS )=0.000 E(NOE )=91.005 | | 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 1150 steps ----------------------- | E(kin)+E(total)=546.218 E(kin)=77.632 temperature=4.559 | | Etotal =516.331 grad(E)=0.604 E(BOND)=79.780 E(ANGL)=85.876 | | E(DIHE)=17.698 E(IMPR)=11.774 E(VDW )=267.326 E(ELEC)=666.157 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=10.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3498.228 E(kin)=8421.937 temperature=494.558 | | Etotal =-11920.165 grad(E)=36.202 E(BOND)=3244.345 E(ANGL)=2596.637 | | E(DIHE)=1833.163 E(IMPR)=198.042 E(VDW )=583.230 E(ELEC)=-20478.333 | | E(HARM)=0.000 E(CDIH)=24.377 E(NCS )=0.000 E(NOE )=78.375 | | 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)=-3532.024 E(kin)=8505.794 temperature=499.482 | | Etotal =-12037.817 grad(E)=36.049 E(BOND)=3227.980 E(ANGL)=2546.020 | | E(DIHE)=1830.612 E(IMPR)=188.033 E(VDW )=592.399 E(ELEC)=-20528.759 | | E(HARM)=0.000 E(CDIH)=22.988 E(NCS )=0.000 E(NOE )=82.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.050 E(kin)=53.320 temperature=3.131 | | Etotal =56.266 grad(E)=0.210 E(BOND)=52.864 E(ANGL)=45.409 | | E(DIHE)=6.396 E(IMPR)=9.580 E(VDW )=24.588 E(ELEC)=81.900 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=7.036 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3703.476 E(kin)=8500.287 temperature=499.159 | | Etotal =-12203.764 grad(E)=36.101 E(BOND)=3249.487 E(ANGL)=2566.234 | | E(DIHE)=1844.186 E(IMPR)=183.908 E(VDW )=637.257 E(ELEC)=-20796.360 | | E(HARM)=0.000 E(CDIH)=20.857 E(NCS )=0.000 E(NOE )=90.667 | | 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 1200 steps ----------------------- | E(kin)+E(total)=535.930 E(kin)=76.781 temperature=4.509 | | Etotal =506.773 grad(E)=0.593 E(BOND)=78.969 E(ANGL)=84.683 | | E(DIHE)=17.603 E(IMPR)=11.722 E(VDW )=261.912 E(ELEC)=654.728 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3450.127 E(kin)=8442.117 temperature=495.743 | | Etotal =-11892.244 grad(E)=36.759 E(BOND)=3302.446 E(ANGL)=2536.510 | | E(DIHE)=1815.791 E(IMPR)=179.379 E(VDW )=564.440 E(ELEC)=-20391.968 | | E(HARM)=0.000 E(CDIH)=26.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.426 E(kin)=8511.842 temperature=499.837 | | Etotal =-11994.268 grad(E)=36.089 E(BOND)=3230.744 E(ANGL)=2559.586 | | E(DIHE)=1816.036 E(IMPR)=185.276 E(VDW )=572.171 E(ELEC)=-20466.472 | | E(HARM)=0.000 E(CDIH)=18.805 E(NCS )=0.000 E(NOE )=89.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.232 E(kin)=51.716 temperature=3.037 | | Etotal =56.620 grad(E)=0.340 E(BOND)=84.465 E(ANGL)=61.701 | | E(DIHE)=6.190 E(IMPR)=6.181 E(VDW )=42.401 E(ELEC)=77.229 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=7.519 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3694.634 E(kin)=8500.750 temperature=499.186 | | Etotal =-12195.384 grad(E)=36.101 E(BOND)=3248.738 E(ANGL)=2565.968 | | E(DIHE)=1843.060 E(IMPR)=183.962 E(VDW )=634.653 E(ELEC)=-20783.164 | | E(HARM)=0.000 E(CDIH)=20.775 E(NCS )=0.000 E(NOE )=90.624 | | 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 1250 steps ----------------------- | E(kin)+E(total)=526.903 E(kin)=75.971 temperature=4.461 | | Etotal =498.357 grad(E)=0.585 E(BOND)=79.282 E(ANGL)=83.894 | | E(DIHE)=18.151 E(IMPR)=11.555 E(VDW )=257.077 E(ELEC)=644.933 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=10.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3471.343 E(kin)=8538.365 temperature=501.395 | | Etotal =-12009.708 grad(E)=36.286 E(BOND)=3268.487 E(ANGL)=2473.601 | | E(DIHE)=1835.922 E(IMPR)=190.848 E(VDW )=489.715 E(ELEC)=-20360.731 | | E(HARM)=0.000 E(CDIH)=20.325 E(NCS )=0.000 E(NOE )=72.124 | | 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)=-3501.372 E(kin)=8518.476 temperature=500.227 | | Etotal =-12019.848 grad(E)=36.049 E(BOND)=3209.831 E(ANGL)=2539.169 | | E(DIHE)=1827.737 E(IMPR)=191.266 E(VDW )=515.521 E(ELEC)=-20404.289 | | E(HARM)=0.000 E(CDIH)=18.954 E(NCS )=0.000 E(NOE )=81.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.642 E(kin)=40.504 temperature=2.378 | | Etotal =45.143 grad(E)=0.257 E(BOND)=75.143 E(ANGL)=52.603 | | E(DIHE)=10.187 E(IMPR)=6.223 E(VDW )=26.309 E(ELEC)=66.699 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=5.868 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3687.201 E(kin)=8501.431 temperature=499.226 | | Etotal =-12188.633 grad(E)=36.099 E(BOND)=3247.241 E(ANGL)=2564.937 | | E(DIHE)=1842.471 E(IMPR)=184.243 E(VDW )=630.071 E(ELEC)=-20768.592 | | E(HARM)=0.000 E(CDIH)=20.705 E(NCS )=0.000 E(NOE )=90.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=518.034 E(kin)=74.996 temperature=4.404 | | Etotal =489.923 grad(E)=0.576 E(BOND)=79.480 E(ANGL)=83.070 | | E(DIHE)=18.151 E(IMPR)=11.482 E(VDW )=253.177 E(ELEC)=636.727 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3487.510 E(kin)=8505.300 temperature=499.453 | | Etotal =-11992.810 grad(E)=35.964 E(BOND)=3278.904 E(ANGL)=2445.892 | | E(DIHE)=1809.997 E(IMPR)=169.313 E(VDW )=558.889 E(ELEC)=-20359.799 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=82.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3475.080 E(kin)=8515.140 temperature=500.031 | | Etotal =-11990.221 grad(E)=36.087 E(BOND)=3225.836 E(ANGL)=2541.984 | | E(DIHE)=1819.732 E(IMPR)=184.196 E(VDW )=532.798 E(ELEC)=-20407.163 | | E(HARM)=0.000 E(CDIH)=20.180 E(NCS )=0.000 E(NOE )=92.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.585 E(kin)=38.604 temperature=2.267 | | Etotal =40.248 grad(E)=0.240 E(BOND)=55.188 E(ANGL)=43.909 | | E(DIHE)=6.711 E(IMPR)=7.810 E(VDW )=16.899 E(ELEC)=51.102 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=8.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3679.345 E(kin)=8501.939 temperature=499.256 | | Etotal =-12181.284 grad(E)=36.098 E(BOND)=3246.448 E(ANGL)=2564.087 | | E(DIHE)=1841.629 E(IMPR)=184.241 E(VDW )=626.469 E(ELEC)=-20755.206 | | E(HARM)=0.000 E(CDIH)=20.686 E(NCS )=0.000 E(NOE )=90.362 | | 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 1350 steps ----------------------- | E(kin)+E(total)=509.932 E(kin)=74.013 temperature=4.346 | | Etotal =482.285 grad(E)=0.567 E(BOND)=78.817 E(ANGL)=82.068 | | E(DIHE)=18.367 E(IMPR)=11.367 E(VDW )=249.143 E(ELEC)=628.619 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=10.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3378.742 E(kin)=8516.604 temperature=500.117 | | Etotal =-11895.346 grad(E)=36.003 E(BOND)=3255.942 E(ANGL)=2567.234 | | E(DIHE)=1818.584 E(IMPR)=185.717 E(VDW )=614.939 E(ELEC)=-20449.263 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=93.626 | | 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)=-3441.882 E(kin)=8501.009 temperature=499.201 | | Etotal =-11942.891 grad(E)=36.120 E(BOND)=3223.230 E(ANGL)=2559.690 | | E(DIHE)=1813.020 E(IMPR)=175.138 E(VDW )=598.130 E(ELEC)=-20419.675 | | E(HARM)=0.000 E(CDIH)=21.707 E(NCS )=0.000 E(NOE )=85.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.004 E(kin)=36.392 temperature=2.137 | | Etotal =47.166 grad(E)=0.137 E(BOND)=57.660 E(ANGL)=42.866 | | E(DIHE)=8.909 E(IMPR)=5.641 E(VDW )=20.184 E(ELEC)=58.835 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3670.864 E(kin)=8501.906 temperature=499.254 | | Etotal =-12172.770 grad(E)=36.099 E(BOND)=3245.619 E(ANGL)=2563.930 | | E(DIHE)=1840.607 E(IMPR)=183.916 E(VDW )=625.457 E(ELEC)=-20743.223 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=90.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=502.707 E(kin)=73.005 temperature=4.287 | | Etotal =475.740 grad(E)=0.557 E(BOND)=78.279 E(ANGL)=81.000 | | E(DIHE)=18.877 E(IMPR)=11.340 E(VDW )=244.740 E(ELEC)=620.523 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=9.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3503.679 E(kin)=8495.809 temperature=498.896 | | Etotal =-11999.488 grad(E)=35.905 E(BOND)=3270.960 E(ANGL)=2626.564 | | E(DIHE)=1829.158 E(IMPR)=180.678 E(VDW )=615.133 E(ELEC)=-20625.984 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=93.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3449.782 E(kin)=8529.202 temperature=500.856 | | Etotal =-11978.984 grad(E)=36.115 E(BOND)=3235.455 E(ANGL)=2571.903 | | E(DIHE)=1832.702 E(IMPR)=177.694 E(VDW )=655.322 E(ELEC)=-20561.283 | | E(HARM)=0.000 E(CDIH)=20.358 E(NCS )=0.000 E(NOE )=88.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.589 E(kin)=57.935 temperature=3.402 | | Etotal =76.658 grad(E)=0.229 E(BOND)=67.597 E(ANGL)=43.259 | | E(DIHE)=6.289 E(IMPR)=7.416 E(VDW )=38.161 E(ELEC)=84.307 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=7.409 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3663.241 E(kin)=8502.847 temperature=499.309 | | Etotal =-12166.088 grad(E)=36.100 E(BOND)=3245.269 E(ANGL)=2564.205 | | E(DIHE)=1840.334 E(IMPR)=183.702 E(VDW )=626.486 E(ELEC)=-20736.949 | | E(HARM)=0.000 E(CDIH)=20.710 E(NCS )=0.000 E(NOE )=90.156 | | 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 1450 steps ----------------------- | E(kin)+E(total)=495.736 E(kin)=72.708 temperature=4.270 | | Etotal =469.017 grad(E)=0.549 E(BOND)=77.957 E(ANGL)=80.008 | | E(DIHE)=18.641 E(IMPR)=11.285 E(VDW )=240.650 E(ELEC)=610.835 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3457.933 E(kin)=8496.073 temperature=498.911 | | Etotal =-11954.007 grad(E)=36.174 E(BOND)=3253.945 E(ANGL)=2572.777 | | E(DIHE)=1827.803 E(IMPR)=172.458 E(VDW )=475.223 E(ELEC)=-20362.922 | | E(HARM)=0.000 E(CDIH)=16.749 E(NCS )=0.000 E(NOE )=89.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3492.972 E(kin)=8510.511 temperature=499.759 | | Etotal =-12003.483 grad(E)=36.116 E(BOND)=3215.682 E(ANGL)=2528.508 | | E(DIHE)=1838.696 E(IMPR)=175.134 E(VDW )=504.831 E(ELEC)=-20379.754 | | E(HARM)=0.000 E(CDIH)=24.757 E(NCS )=0.000 E(NOE )=88.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.157 E(kin)=41.573 temperature=2.441 | | Etotal =48.394 grad(E)=0.289 E(BOND)=58.552 E(ANGL)=37.332 | | E(DIHE)=9.350 E(IMPR)=4.831 E(VDW )=67.626 E(ELEC)=96.302 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=8.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3657.565 E(kin)=8503.103 temperature=499.324 | | Etotal =-12160.667 grad(E)=36.100 E(BOND)=3244.282 E(ANGL)=2563.015 | | E(DIHE)=1840.280 E(IMPR)=183.416 E(VDW )=622.431 E(ELEC)=-20725.042 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=90.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=488.375 E(kin)=71.901 temperature=4.222 | | Etotal =462.141 grad(E)=0.542 E(BOND)=77.571 E(ANGL)=79.218 | | E(DIHE)=18.409 E(IMPR)=11.236 E(VDW )=237.931 E(ELEC)=604.237 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=9.837 | | 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 738986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3530.381 E(kin)=8496.778 temperature=498.952 | | Etotal =-12027.159 grad(E)=36.330 E(BOND)=3258.078 E(ANGL)=2508.338 | | E(DIHE)=1816.249 E(IMPR)=181.122 E(VDW )=552.441 E(ELEC)=-20471.562 | | E(HARM)=0.000 E(CDIH)=24.491 E(NCS )=0.000 E(NOE )=103.684 | | 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)=-3438.367 E(kin)=8525.533 temperature=500.641 | | Etotal =-11963.900 grad(E)=36.153 E(BOND)=3223.727 E(ANGL)=2519.147 | | E(DIHE)=1820.745 E(IMPR)=177.119 E(VDW )=550.781 E(ELEC)=-20366.702 | | E(HARM)=0.000 E(CDIH)=23.786 E(NCS )=0.000 E(NOE )=87.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.937 E(kin)=47.858 temperature=2.810 | | Etotal =68.935 grad(E)=0.267 E(BOND)=54.668 E(ANGL)=61.692 | | E(DIHE)=5.873 E(IMPR)=4.564 E(VDW )=32.439 E(ELEC)=80.586 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3650.494 E(kin)=8503.826 temperature=499.366 | | Etotal =-12154.320 grad(E)=36.102 E(BOND)=3243.619 E(ANGL)=2561.600 | | E(DIHE)=1839.650 E(IMPR)=183.213 E(VDW )=620.120 E(ELEC)=-20713.483 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=90.022 | | 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 1550 steps ----------------------- | E(kin)+E(total)=482.042 E(kin)=71.362 temperature=4.191 | | Etotal =456.122 grad(E)=0.536 E(BOND)=77.024 E(ANGL)=79.094 | | E(DIHE)=18.466 E(IMPR)=11.139 E(VDW )=234.476 E(ELEC)=597.948 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=9.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3407.543 E(kin)=8381.548 temperature=492.186 | | Etotal =-11789.091 grad(E)=36.489 E(BOND)=3252.741 E(ANGL)=2671.535 | | E(DIHE)=1821.754 E(IMPR)=173.475 E(VDW )=653.033 E(ELEC)=-20485.365 | | E(HARM)=0.000 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=102.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.988 E(kin)=8496.595 temperature=498.942 | | Etotal =-11976.583 grad(E)=36.080 E(BOND)=3217.585 E(ANGL)=2546.791 | | E(DIHE)=1823.627 E(IMPR)=182.332 E(VDW )=635.797 E(ELEC)=-20497.199 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=94.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.483 E(kin)=48.094 temperature=2.824 | | Etotal =63.083 grad(E)=0.314 E(BOND)=48.189 E(ANGL)=50.401 | | E(DIHE)=8.776 E(IMPR)=4.268 E(VDW )=41.927 E(ELEC)=67.681 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3645.166 E(kin)=8503.600 temperature=499.353 | | Etotal =-12148.766 grad(E)=36.101 E(BOND)=3242.806 E(ANGL)=2561.137 | | E(DIHE)=1839.149 E(IMPR)=183.186 E(VDW )=620.610 E(ELEC)=-20706.724 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=90.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=475.419 E(kin)=70.762 temperature=4.155 | | Etotal =450.140 grad(E)=0.530 E(BOND)=76.423 E(ANGL)=78.399 | | E(DIHE)=18.453 E(IMPR)=10.991 E(VDW )=230.919 E(ELEC)=589.855 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=9.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3425.242 E(kin)=8595.855 temperature=504.771 | | Etotal =-12021.097 grad(E)=36.000 E(BOND)=3229.100 E(ANGL)=2476.470 | | E(DIHE)=1819.029 E(IMPR)=160.537 E(VDW )=488.936 E(ELEC)=-20308.496 | | E(HARM)=0.000 E(CDIH)=20.052 E(NCS )=0.000 E(NOE )=93.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3373.407 E(kin)=8521.226 temperature=500.388 | | Etotal =-11894.634 grad(E)=36.154 E(BOND)=3232.443 E(ANGL)=2552.203 | | E(DIHE)=1812.479 E(IMPR)=183.622 E(VDW )=601.610 E(ELEC)=-20387.210 | | E(HARM)=0.000 E(CDIH)=18.122 E(NCS )=0.000 E(NOE )=92.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.924 E(kin)=62.646 temperature=3.679 | | Etotal =70.257 grad(E)=0.371 E(BOND)=53.208 E(ANGL)=58.860 | | E(DIHE)=9.087 E(IMPR)=7.804 E(VDW )=64.135 E(ELEC)=72.828 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=9.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3636.931 E(kin)=8504.134 temperature=499.384 | | Etotal =-12141.065 grad(E)=36.103 E(BOND)=3242.492 E(ANGL)=2560.866 | | E(DIHE)=1838.341 E(IMPR)=183.199 E(VDW )=620.034 E(ELEC)=-20697.042 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=90.211 | | 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 1650 steps ----------------------- | E(kin)+E(total)=470.492 E(kin)=70.594 temperature=4.145 | | Etotal =445.571 grad(E)=0.526 E(BOND)=75.844 E(ANGL)=77.894 | | E(DIHE)=18.804 E(IMPR)=10.908 E(VDW )=227.690 E(ELEC)=583.563 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3296.247 E(kin)=8584.970 temperature=504.131 | | Etotal =-11881.217 grad(E)=35.833 E(BOND)=3164.036 E(ANGL)=2466.653 | | E(DIHE)=1831.363 E(IMPR)=177.328 E(VDW )=516.332 E(ELEC)=-20156.708 | | E(HARM)=0.000 E(CDIH)=24.256 E(NCS )=0.000 E(NOE )=95.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3357.331 E(kin)=8498.321 temperature=499.043 | | Etotal =-11855.651 grad(E)=36.165 E(BOND)=3214.078 E(ANGL)=2533.018 | | E(DIHE)=1834.953 E(IMPR)=169.597 E(VDW )=477.626 E(ELEC)=-20193.191 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=87.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.536 E(kin)=61.997 temperature=3.641 | | Etotal =92.441 grad(E)=0.368 E(BOND)=58.573 E(ANGL)=52.626 | | E(DIHE)=12.041 E(IMPR)=5.394 E(VDW )=25.254 E(ELEC)=74.227 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=7.623 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3628.707 E(kin)=8503.963 temperature=499.374 | | Etotal =-12132.670 grad(E)=36.105 E(BOND)=3241.656 E(ANGL)=2560.047 | | E(DIHE)=1838.241 E(IMPR)=182.799 E(VDW )=615.846 E(ELEC)=-20682.223 | | E(HARM)=0.000 E(CDIH)=20.832 E(NCS )=0.000 E(NOE )=90.131 | | 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 1700 steps ----------------------- | E(kin)+E(total)=466.098 E(kin)=70.363 temperature=4.132 | | Etotal =441.895 grad(E)=0.522 E(BOND)=75.546 E(ANGL)=77.412 | | E(DIHE)=18.649 E(IMPR)=11.028 E(VDW )=225.645 E(ELEC)=581.325 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=9.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3410.567 E(kin)=8568.919 temperature=503.189 | | Etotal =-11979.486 grad(E)=35.815 E(BOND)=3173.611 E(ANGL)=2499.311 | | E(DIHE)=1828.544 E(IMPR)=187.141 E(VDW )=500.117 E(ELEC)=-20272.210 | | E(HARM)=0.000 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=88.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3346.390 E(kin)=8528.884 temperature=500.838 | | Etotal =-11875.274 grad(E)=36.137 E(BOND)=3209.432 E(ANGL)=2535.758 | | E(DIHE)=1844.606 E(IMPR)=186.030 E(VDW )=500.064 E(ELEC)=-20262.154 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=88.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.621 E(kin)=37.696 temperature=2.214 | | Etotal =52.588 grad(E)=0.292 E(BOND)=38.659 E(ANGL)=33.070 | | E(DIHE)=11.892 E(IMPR)=4.663 E(VDW )=23.507 E(ELEC)=57.057 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3620.641 E(kin)=8504.675 temperature=499.416 | | Etotal =-12125.316 grad(E)=36.106 E(BOND)=3240.735 E(ANGL)=2559.353 | | E(DIHE)=1838.423 E(IMPR)=182.891 E(VDW )=612.538 E(ELEC)=-20670.221 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=90.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=461.819 E(kin)=69.767 temperature=4.097 | | Etotal =437.732 grad(E)=0.517 E(BOND)=74.937 E(ANGL)=76.610 | | E(DIHE)=18.521 E(IMPR)=10.911 E(VDW )=223.269 E(ELEC)=577.299 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3304.604 E(kin)=8484.911 temperature=498.256 | | Etotal =-11789.515 grad(E)=36.224 E(BOND)=3200.197 E(ANGL)=2506.170 | | E(DIHE)=1848.317 E(IMPR)=201.670 E(VDW )=516.054 E(ELEC)=-20198.640 | | E(HARM)=0.000 E(CDIH)=32.086 E(NCS )=0.000 E(NOE )=104.631 | | 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)=-3361.772 E(kin)=8500.424 temperature=499.167 | | Etotal =-11862.196 grad(E)=36.043 E(BOND)=3201.300 E(ANGL)=2513.389 | | E(DIHE)=1839.625 E(IMPR)=198.483 E(VDW )=480.998 E(ELEC)=-20211.852 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=94.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.812 E(kin)=53.174 temperature=3.123 | | Etotal =65.121 grad(E)=0.200 E(BOND)=48.533 E(ANGL)=28.635 | | E(DIHE)=10.542 E(IMPR)=4.599 E(VDW )=22.510 E(ELEC)=42.037 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=7.594 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3613.450 E(kin)=8504.557 temperature=499.409 | | Etotal =-12118.007 grad(E)=36.104 E(BOND)=3239.640 E(ANGL)=2558.076 | | E(DIHE)=1838.456 E(IMPR)=183.324 E(VDW )=608.884 E(ELEC)=-20657.488 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=90.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=457.404 E(kin)=69.363 temperature=4.073 | | Etotal =433.906 grad(E)=0.511 E(BOND)=74.613 E(ANGL)=76.065 | | E(DIHE)=18.347 E(IMPR)=11.086 E(VDW )=221.236 E(ELEC)=574.230 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=9.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3335.849 E(kin)=8543.602 temperature=501.702 | | Etotal =-11879.450 grad(E)=35.806 E(BOND)=3113.223 E(ANGL)=2583.690 | | E(DIHE)=1841.932 E(IMPR)=181.964 E(VDW )=438.223 E(ELEC)=-20137.340 | | E(HARM)=0.000 E(CDIH)=27.025 E(NCS )=0.000 E(NOE )=71.832 | | 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)=-3302.682 E(kin)=8519.040 temperature=500.260 | | Etotal =-11821.722 grad(E)=36.055 E(BOND)=3194.620 E(ANGL)=2535.508 | | E(DIHE)=1861.458 E(IMPR)=187.645 E(VDW )=453.524 E(ELEC)=-20170.197 | | E(HARM)=0.000 E(CDIH)=21.511 E(NCS )=0.000 E(NOE )=94.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.082 E(kin)=42.331 temperature=2.486 | | Etotal =47.399 grad(E)=0.267 E(BOND)=43.352 E(ANGL)=38.509 | | E(DIHE)=9.166 E(IMPR)=7.058 E(VDW )=23.111 E(ELEC)=35.782 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=9.141 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3605.051 E(kin)=8504.949 temperature=499.432 | | Etotal =-12110.000 grad(E)=36.102 E(BOND)=3238.423 E(ANGL)=2557.467 | | E(DIHE)=1839.078 E(IMPR)=183.441 E(VDW )=604.685 E(ELEC)=-20644.318 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=90.335 | | 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 1850 steps ----------------------- | E(kin)+E(total)=453.996 E(kin)=68.812 temperature=4.041 | | Etotal =430.761 grad(E)=0.506 E(BOND)=74.301 E(ANGL)=75.385 | | E(DIHE)=18.539 E(IMPR)=11.019 E(VDW )=219.709 E(ELEC)=571.932 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3320.503 E(kin)=8545.886 temperature=501.836 | | Etotal =-11866.388 grad(E)=35.642 E(BOND)=3112.760 E(ANGL)=2574.757 | | E(DIHE)=1873.312 E(IMPR)=187.074 E(VDW )=440.237 E(ELEC)=-20165.483 | | E(HARM)=0.000 E(CDIH)=30.987 E(NCS )=0.000 E(NOE )=79.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3359.747 E(kin)=8512.432 temperature=499.872 | | Etotal =-11872.178 grad(E)=35.958 E(BOND)=3183.234 E(ANGL)=2529.452 | | E(DIHE)=1865.870 E(IMPR)=184.912 E(VDW )=461.648 E(ELEC)=-20199.021 | | E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=80.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.203 E(kin)=54.379 temperature=3.193 | | Etotal =62.777 grad(E)=0.332 E(BOND)=59.688 E(ANGL)=47.100 | | E(DIHE)=9.508 E(IMPR)=3.966 E(VDW )=17.001 E(ELEC)=41.262 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3598.596 E(kin)=8505.146 temperature=499.444 | | Etotal =-12103.741 grad(E)=36.099 E(BOND)=3236.971 E(ANGL)=2556.729 | | E(DIHE)=1839.783 E(IMPR)=183.480 E(VDW )=600.921 E(ELEC)=-20632.600 | | E(HARM)=0.000 E(CDIH)=20.894 E(NCS )=0.000 E(NOE )=90.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=449.727 E(kin)=68.482 temperature=4.021 | | Etotal =426.879 grad(E)=0.503 E(BOND)=74.479 E(ANGL)=74.912 | | E(DIHE)=18.853 E(IMPR)=10.895 E(VDW )=218.021 E(ELEC)=568.880 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=9.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3288.813 E(kin)=8523.083 temperature=500.497 | | Etotal =-11811.897 grad(E)=35.904 E(BOND)=3139.858 E(ANGL)=2574.881 | | E(DIHE)=1822.342 E(IMPR)=189.402 E(VDW )=526.365 E(ELEC)=-20180.817 | | E(HARM)=0.000 E(CDIH)=18.557 E(NCS )=0.000 E(NOE )=97.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3310.934 E(kin)=8511.874 temperature=499.839 | | Etotal =-11822.808 grad(E)=35.976 E(BOND)=3177.454 E(ANGL)=2546.132 | | E(DIHE)=1836.739 E(IMPR)=184.958 E(VDW )=522.927 E(ELEC)=-20209.886 | | E(HARM)=0.000 E(CDIH)=22.415 E(NCS )=0.000 E(NOE )=96.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.822 E(kin)=61.212 temperature=3.594 | | Etotal =65.634 grad(E)=0.426 E(BOND)=52.631 E(ANGL)=52.090 | | E(DIHE)=15.198 E(IMPR)=5.082 E(VDW )=28.687 E(ELEC)=50.485 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3591.220 E(kin)=8505.318 temperature=499.454 | | Etotal =-12096.538 grad(E)=36.096 E(BOND)=3235.445 E(ANGL)=2556.458 | | E(DIHE)=1839.705 E(IMPR)=183.518 E(VDW )=598.921 E(ELEC)=-20621.761 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=90.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=446.256 E(kin)=68.313 temperature=4.012 | | Etotal =423.834 grad(E)=0.501 E(BOND)=74.595 E(ANGL)=74.434 | | E(DIHE)=18.774 E(IMPR)=10.787 E(VDW )=215.610 E(ELEC)=565.558 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=9.656 | | 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 724408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3258.347 E(kin)=8483.143 temperature=498.152 | | Etotal =-11741.490 grad(E)=36.247 E(BOND)=3055.837 E(ANGL)=2627.900 | | E(DIHE)=1848.897 E(IMPR)=196.519 E(VDW )=538.927 E(ELEC)=-20101.230 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=69.841 | | 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)=-3279.096 E(kin)=8510.514 temperature=499.759 | | Etotal =-11789.610 grad(E)=35.995 E(BOND)=3176.068 E(ANGL)=2575.109 | | E(DIHE)=1837.908 E(IMPR)=191.517 E(VDW )=528.365 E(ELEC)=-20204.261 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=86.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.642 E(kin)=62.372 temperature=3.663 | | Etotal =69.979 grad(E)=0.406 E(BOND)=61.333 E(ANGL)=48.202 | | E(DIHE)=7.359 E(IMPR)=7.215 E(VDW )=29.960 E(ELEC)=48.067 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=10.503 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3583.416 E(kin)=8505.448 temperature=499.462 | | Etotal =-12088.864 grad(E)=36.093 E(BOND)=3233.960 E(ANGL)=2556.924 | | E(DIHE)=1839.660 E(IMPR)=183.718 E(VDW )=597.157 E(ELEC)=-20611.324 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=90.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=443.355 E(kin)=68.176 temperature=4.003 | | Etotal =421.382 grad(E)=0.500 E(BOND)=74.869 E(ANGL)=73.949 | | E(DIHE)=18.577 E(IMPR)=10.785 E(VDW )=213.235 E(ELEC)=562.286 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=9.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.04067 -0.08548 0.07461 ang. mom. [amu A/ps] : 206212.28760 104911.65292 8591.48276 kin. ener. [Kcal/mol] : 4.95936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/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 14791 exclusions, 5043 interactions(1-4) and 9748 GB exclusions NBONDS: found 724287 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)=-482.685 E(kin)=8480.245 temperature=497.982 | | Etotal =-8962.930 grad(E)=46.030 E(BOND)=4459.219 E(ANGL)=2691.872 | | E(DIHE)=3081.495 E(IMPR)=275.126 E(VDW )=538.927 E(ELEC)=-20101.230 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=69.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1913.113 E(kin)=8535.307 temperature=501.215 | | Etotal =-10448.420 grad(E)=40.335 E(BOND)=3206.930 E(ANGL)=2518.064 | | E(DIHE)=2916.223 E(IMPR)=227.335 E(VDW )=437.891 E(ELEC)=-19900.693 | | E(HARM)=0.000 E(CDIH)=30.644 E(NCS )=0.000 E(NOE )=115.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1631.718 E(kin)=8681.905 temperature=509.824 | | Etotal =-10313.623 grad(E)=40.056 E(BOND)=3371.371 E(ANGL)=2498.617 | | E(DIHE)=2940.365 E(IMPR)=242.522 E(VDW )=512.140 E(ELEC)=-20009.130 | | E(HARM)=0.000 E(CDIH)=25.315 E(NCS )=0.000 E(NOE )=105.176 | | 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)=330.140 E(kin)=275.011 temperature=16.149 | | Etotal =215.353 grad(E)=1.332 E(BOND)=166.163 E(ANGL)=82.446 | | E(DIHE)=55.009 E(IMPR)=8.080 E(VDW )=70.728 E(ELEC)=87.788 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=11.680 | | 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 723173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1950.763 E(kin)=8514.399 temperature=499.987 | | Etotal =-10465.162 grad(E)=39.644 E(BOND)=3228.229 E(ANGL)=2476.981 | | E(DIHE)=2924.339 E(IMPR)=231.013 E(VDW )=414.126 E(ELEC)=-19862.841 | | E(HARM)=0.000 E(CDIH)=25.616 E(NCS )=0.000 E(NOE )=97.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2017.203 E(kin)=8517.012 temperature=500.141 | | Etotal =-10534.216 grad(E)=39.524 E(BOND)=3278.055 E(ANGL)=2470.140 | | E(DIHE)=2913.464 E(IMPR)=216.987 E(VDW )=417.131 E(ELEC)=-19957.415 | | E(HARM)=0.000 E(CDIH)=22.803 E(NCS )=0.000 E(NOE )=104.620 | | 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)=37.993 E(kin)=88.499 temperature=5.197 | | Etotal =90.866 grad(E)=0.410 E(BOND)=65.287 E(ANGL)=53.872 | | E(DIHE)=9.308 E(IMPR)=10.883 E(VDW )=21.375 E(ELEC)=51.527 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=10.236 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1824.460 E(kin)=8599.459 temperature=504.982 | | Etotal =-10423.919 grad(E)=39.790 E(BOND)=3324.713 E(ANGL)=2484.379 | | E(DIHE)=2926.914 E(IMPR)=229.754 E(VDW )=464.635 E(ELEC)=-19983.272 | | E(HARM)=0.000 E(CDIH)=24.059 E(NCS )=0.000 E(NOE )=104.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=303.921 E(kin)=220.293 temperature=12.936 | | Etotal =198.701 grad(E)=1.021 E(BOND)=134.585 E(ANGL)=71.081 | | E(DIHE)=41.680 E(IMPR)=15.965 E(VDW )=70.615 E(ELEC)=76.482 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=10.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1889.057 E(kin)=8439.224 temperature=495.573 | | Etotal =-10328.281 grad(E)=40.207 E(BOND)=3344.230 E(ANGL)=2469.774 | | E(DIHE)=2924.657 E(IMPR)=230.542 E(VDW )=502.508 E(ELEC)=-19921.511 | | E(HARM)=0.000 E(CDIH)=25.991 E(NCS )=0.000 E(NOE )=95.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.524 E(kin)=8508.004 temperature=499.612 | | Etotal =-10477.528 grad(E)=39.431 E(BOND)=3268.772 E(ANGL)=2489.982 | | E(DIHE)=2903.884 E(IMPR)=225.080 E(VDW )=459.317 E(ELEC)=-19949.443 | | E(HARM)=0.000 E(CDIH)=23.110 E(NCS )=0.000 E(NOE )=101.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.239 E(kin)=61.225 temperature=3.595 | | Etotal =77.823 grad(E)=0.300 E(BOND)=68.232 E(ANGL)=36.256 | | E(DIHE)=16.427 E(IMPR)=7.918 E(VDW )=29.135 E(ELEC)=50.646 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=9.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1872.815 E(kin)=8568.974 temperature=503.192 | | Etotal =-10441.789 grad(E)=39.670 E(BOND)=3306.066 E(ANGL)=2486.247 | | E(DIHE)=2919.237 E(IMPR)=228.196 E(VDW )=462.863 E(ELEC)=-19971.996 | | E(HARM)=0.000 E(CDIH)=23.743 E(NCS )=0.000 E(NOE )=103.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=258.722 E(kin)=188.311 temperature=11.058 | | Etotal =170.232 grad(E)=0.868 E(BOND)=119.678 E(ANGL)=61.753 | | E(DIHE)=36.959 E(IMPR)=13.988 E(VDW )=60.112 E(ELEC)=70.774 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=10.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1899.048 E(kin)=8536.445 temperature=501.282 | | Etotal =-10435.493 grad(E)=39.472 E(BOND)=3209.437 E(ANGL)=2509.910 | | E(DIHE)=2902.384 E(IMPR)=223.289 E(VDW )=652.794 E(ELEC)=-20058.140 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=109.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.462 E(kin)=8516.212 temperature=500.094 | | Etotal =-10402.674 grad(E)=39.448 E(BOND)=3279.819 E(ANGL)=2507.901 | | E(DIHE)=2911.864 E(IMPR)=225.122 E(VDW )=519.609 E(ELEC)=-19967.769 | | E(HARM)=0.000 E(CDIH)=24.973 E(NCS )=0.000 E(NOE )=95.807 | | 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)=26.846 E(kin)=62.838 temperature=3.690 | | Etotal =66.860 grad(E)=0.336 E(BOND)=73.235 E(ANGL)=41.954 | | E(DIHE)=12.891 E(IMPR)=6.141 E(VDW )=62.612 E(ELEC)=49.745 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=10.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1876.227 E(kin)=8555.784 temperature=502.417 | | Etotal =-10432.010 grad(E)=39.615 E(BOND)=3299.504 E(ANGL)=2491.660 | | E(DIHE)=2917.394 E(IMPR)=227.428 E(VDW )=477.049 E(ELEC)=-19970.939 | | E(HARM)=0.000 E(CDIH)=24.050 E(NCS )=0.000 E(NOE )=101.843 | | 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 200 steps ----------------------- | E(kin)+E(total)=224.539 E(kin)=167.645 temperature=9.845 | | Etotal =152.114 grad(E)=0.776 E(BOND)=110.508 E(ANGL)=58.207 | | E(DIHE)=32.806 E(IMPR)=12.568 E(VDW )=65.528 E(ELEC)=66.172 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=11.036 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.08042 -0.02186 -0.03796 ang. mom. [amu A/ps] : -67184.28225 25478.03538-163886.82789 kin. ener. [Kcal/mol] : 2.86273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2307.031 E(kin)=8046.355 temperature=472.502 | | Etotal =-10353.386 grad(E)=38.774 E(BOND)=3136.808 E(ANGL)=2575.331 | | E(DIHE)=2902.384 E(IMPR)=312.605 E(VDW )=652.794 E(ELEC)=-20058.140 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=109.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2685.834 E(kin)=8091.115 temperature=475.131 | | Etotal =-10776.949 grad(E)=36.640 E(BOND)=2855.884 E(ANGL)=2359.724 | | E(DIHE)=2907.712 E(IMPR)=274.423 E(VDW )=493.884 E(ELEC)=-19801.366 | | E(HARM)=0.000 E(CDIH)=21.990 E(NCS )=0.000 E(NOE )=110.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.514 E(kin)=8132.537 temperature=477.563 | | Etotal =-10839.051 grad(E)=36.288 E(BOND)=2883.901 E(ANGL)=2365.800 | | E(DIHE)=2914.637 E(IMPR)=280.995 E(VDW )=545.904 E(ELEC)=-19945.624 | | E(HARM)=0.000 E(CDIH)=18.269 E(NCS )=0.000 E(NOE )=97.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.327 E(kin)=127.169 temperature=7.468 | | Etotal =103.129 grad(E)=0.664 E(BOND)=80.969 E(ANGL)=62.016 | | E(DIHE)=13.695 E(IMPR)=10.294 E(VDW )=62.483 E(ELEC)=92.679 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2820.992 E(kin)=8135.874 temperature=477.759 | | Etotal =-10956.867 grad(E)=35.686 E(BOND)=2750.939 E(ANGL)=2265.302 | | E(DIHE)=2930.077 E(IMPR)=254.312 E(VDW )=461.495 E(ELEC)=-19749.430 | | E(HARM)=0.000 E(CDIH)=26.838 E(NCS )=0.000 E(NOE )=103.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2779.820 E(kin)=8104.935 temperature=475.942 | | Etotal =-10884.755 grad(E)=36.202 E(BOND)=2850.421 E(ANGL)=2330.541 | | E(DIHE)=2902.295 E(IMPR)=264.792 E(VDW )=458.067 E(ELEC)=-19818.639 | | E(HARM)=0.000 E(CDIH)=22.043 E(NCS )=0.000 E(NOE )=105.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.292 E(kin)=80.422 temperature=4.723 | | Etotal =85.300 grad(E)=0.524 E(BOND)=63.658 E(ANGL)=56.799 | | E(DIHE)=8.763 E(IMPR)=9.404 E(VDW )=12.819 E(ELEC)=54.672 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2743.167 E(kin)=8118.736 temperature=476.753 | | Etotal =-10861.903 grad(E)=36.245 E(BOND)=2867.161 E(ANGL)=2348.170 | | E(DIHE)=2908.466 E(IMPR)=272.894 E(VDW )=501.985 E(ELEC)=-19882.132 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=101.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.441 E(kin)=107.286 temperature=6.300 | | Etotal =97.355 grad(E)=0.599 E(BOND)=74.728 E(ANGL)=62.023 | | E(DIHE)=13.048 E(IMPR)=12.761 E(VDW )=62.953 E(ELEC)=99.099 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=8.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2781.170 E(kin)=8170.387 temperature=479.786 | | Etotal =-10951.557 grad(E)=36.076 E(BOND)=2794.550 E(ANGL)=2258.717 | | E(DIHE)=2890.145 E(IMPR)=250.231 E(VDW )=532.324 E(ELEC)=-19802.661 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=106.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.179 E(kin)=8085.885 temperature=474.824 | | Etotal =-10855.065 grad(E)=36.343 E(BOND)=2873.195 E(ANGL)=2319.207 | | E(DIHE)=2900.712 E(IMPR)=251.691 E(VDW )=501.194 E(ELEC)=-19817.719 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=96.129 | | 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)=27.870 E(kin)=62.915 temperature=3.695 | | Etotal =66.102 grad(E)=0.383 E(BOND)=50.679 E(ANGL)=51.618 | | E(DIHE)=17.193 E(IMPR)=5.129 E(VDW )=36.993 E(ELEC)=39.691 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2751.838 E(kin)=8107.786 temperature=476.110 | | Etotal =-10859.624 grad(E)=36.277 E(BOND)=2869.172 E(ANGL)=2338.516 | | E(DIHE)=2905.882 E(IMPR)=265.826 E(VDW )=501.721 E(ELEC)=-19860.661 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=99.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.931 E(kin)=96.087 temperature=5.642 | | Etotal =88.236 grad(E)=0.539 E(BOND)=67.728 E(ANGL)=60.325 | | E(DIHE)=15.013 E(IMPR)=14.739 E(VDW )=55.663 E(ELEC)=89.410 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2812.743 E(kin)=8132.202 temperature=477.544 | | Etotal =-10944.945 grad(E)=35.905 E(BOND)=2826.626 E(ANGL)=2310.951 | | E(DIHE)=2936.185 E(IMPR)=277.022 E(VDW )=417.586 E(ELEC)=-19806.370 | | E(HARM)=0.000 E(CDIH)=12.207 E(NCS )=0.000 E(NOE )=80.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2861.873 E(kin)=8091.868 temperature=475.175 | | Etotal =-10953.740 grad(E)=36.159 E(BOND)=2854.102 E(ANGL)=2292.546 | | E(DIHE)=2914.546 E(IMPR)=260.202 E(VDW )=492.499 E(ELEC)=-19885.688 | | E(HARM)=0.000 E(CDIH)=17.882 E(NCS )=0.000 E(NOE )=100.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.513 E(kin)=62.600 temperature=3.676 | | Etotal =71.438 grad(E)=0.264 E(BOND)=56.878 E(ANGL)=45.267 | | E(DIHE)=19.221 E(IMPR)=7.665 E(VDW )=27.820 E(ELEC)=51.888 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=10.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2779.347 E(kin)=8103.806 temperature=475.876 | | Etotal =-10883.153 grad(E)=36.248 E(BOND)=2865.405 E(ANGL)=2327.023 | | E(DIHE)=2908.048 E(IMPR)=264.420 E(VDW )=499.416 E(ELEC)=-19866.918 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=99.774 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.508 E(kin)=89.172 temperature=5.236 | | Etotal =93.680 grad(E)=0.488 E(BOND)=65.511 E(ANGL)=60.314 | | E(DIHE)=16.597 E(IMPR)=13.548 E(VDW )=50.331 E(ELEC)=82.378 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=9.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.01930 -0.01398 0.02460 ang. mom. [amu A/ps] : 255456.91578 101664.49896 -19095.32575 kin. ener. [Kcal/mol] : 0.40042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3029.984 E(kin)=7792.663 temperature=457.605 | | Etotal =-10822.647 grad(E)=35.438 E(BOND)=2773.794 E(ANGL)=2375.271 | | E(DIHE)=2936.185 E(IMPR)=387.831 E(VDW )=417.586 E(ELEC)=-19806.370 | | E(HARM)=0.000 E(CDIH)=12.207 E(NCS )=0.000 E(NOE )=80.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3667.082 E(kin)=7727.196 temperature=453.761 | | Etotal =-11394.278 grad(E)=34.445 E(BOND)=2635.801 E(ANGL)=2138.384 | | E(DIHE)=2877.506 E(IMPR)=290.677 E(VDW )=428.474 E(ELEC)=-19872.545 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=93.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3497.671 E(kin)=7739.977 temperature=454.511 | | Etotal =-11237.649 grad(E)=34.457 E(BOND)=2656.187 E(ANGL)=2196.076 | | E(DIHE)=2908.069 E(IMPR)=311.246 E(VDW )=379.315 E(ELEC)=-19801.650 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=96.431 | | 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)=168.785 E(kin)=78.579 temperature=4.614 | | Etotal =110.373 grad(E)=0.303 E(BOND)=54.929 E(ANGL)=49.522 | | E(DIHE)=18.392 E(IMPR)=21.356 E(VDW )=19.973 E(ELEC)=36.561 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=10.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3665.006 E(kin)=7657.178 temperature=449.649 | | Etotal =-11322.183 grad(E)=34.302 E(BOND)=2643.165 E(ANGL)=2177.077 | | E(DIHE)=2906.500 E(IMPR)=270.189 E(VDW )=474.515 E(ELEC)=-19911.666 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=101.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.619 E(kin)=7661.102 temperature=449.879 | | Etotal =-11331.721 grad(E)=34.285 E(BOND)=2640.200 E(ANGL)=2162.413 | | E(DIHE)=2889.269 E(IMPR)=284.185 E(VDW )=467.640 E(ELEC)=-19892.561 | | E(HARM)=0.000 E(CDIH)=18.685 E(NCS )=0.000 E(NOE )=98.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.237 E(kin)=43.570 temperature=2.559 | | Etotal =46.212 grad(E)=0.279 E(BOND)=39.594 E(ANGL)=33.388 | | E(DIHE)=11.460 E(IMPR)=4.538 E(VDW )=31.185 E(ELEC)=35.371 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=8.905 | | 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)=-3584.145 E(kin)=7700.540 temperature=452.195 | | Etotal =-11284.685 grad(E)=34.371 E(BOND)=2648.193 E(ANGL)=2179.245 | | E(DIHE)=2898.669 E(IMPR)=297.715 E(VDW )=423.478 E(ELEC)=-19847.106 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=97.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.010 E(kin)=74.778 temperature=4.391 | | Etotal =96.805 grad(E)=0.304 E(BOND)=48.542 E(ANGL)=45.463 | | E(DIHE)=17.977 E(IMPR)=20.528 E(VDW )=51.342 E(ELEC)=57.967 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=9.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3717.528 E(kin)=7686.372 temperature=451.363 | | Etotal =-11403.900 grad(E)=34.211 E(BOND)=2649.427 E(ANGL)=2166.343 | | E(DIHE)=2894.105 E(IMPR)=315.416 E(VDW )=451.711 E(ELEC)=-19991.869 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=92.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.668 E(kin)=7669.845 temperature=450.393 | | Etotal =-11363.514 grad(E)=34.240 E(BOND)=2637.637 E(ANGL)=2177.271 | | E(DIHE)=2899.384 E(IMPR)=290.496 E(VDW )=455.026 E(ELEC)=-19937.170 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=94.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.888 E(kin)=43.033 temperature=2.527 | | Etotal =45.693 grad(E)=0.215 E(BOND)=40.580 E(ANGL)=42.706 | | E(DIHE)=12.250 E(IMPR)=13.636 E(VDW )=21.946 E(ELEC)=25.204 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3620.653 E(kin)=7690.308 temperature=451.595 | | Etotal =-11310.961 grad(E)=34.328 E(BOND)=2644.675 E(ANGL)=2178.587 | | E(DIHE)=2898.907 E(IMPR)=295.309 E(VDW )=433.994 E(ELEC)=-19877.127 | | E(HARM)=0.000 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=96.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.023 E(kin)=67.487 temperature=3.963 | | Etotal =91.238 grad(E)=0.284 E(BOND)=46.310 E(ANGL)=44.572 | | E(DIHE)=16.297 E(IMPR)=18.828 E(VDW )=46.250 E(ELEC)=65.226 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=8.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3738.538 E(kin)=7689.348 temperature=451.538 | | Etotal =-11427.886 grad(E)=34.247 E(BOND)=2622.768 E(ANGL)=2125.823 | | E(DIHE)=2890.041 E(IMPR)=269.161 E(VDW )=495.066 E(ELEC)=-19960.889 | | E(HARM)=0.000 E(CDIH)=14.505 E(NCS )=0.000 E(NOE )=115.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3759.381 E(kin)=7666.498 temperature=450.196 | | Etotal =-11425.879 grad(E)=34.134 E(BOND)=2621.420 E(ANGL)=2179.411 | | E(DIHE)=2886.833 E(IMPR)=293.400 E(VDW )=516.710 E(ELEC)=-20040.191 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=96.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.323 E(kin)=47.032 temperature=2.762 | | Etotal =48.661 grad(E)=0.206 E(BOND)=44.831 E(ANGL)=28.231 | | E(DIHE)=10.294 E(IMPR)=12.059 E(VDW )=37.064 E(ELEC)=60.767 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=8.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3655.335 E(kin)=7684.356 temperature=451.245 | | Etotal =-11339.691 grad(E)=34.279 E(BOND)=2638.861 E(ANGL)=2178.793 | | E(DIHE)=2895.889 E(IMPR)=294.832 E(VDW )=454.673 E(ELEC)=-19917.893 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=96.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.824 E(kin)=63.837 temperature=3.749 | | Etotal =96.495 grad(E)=0.280 E(BOND)=47.035 E(ANGL)=41.102 | | E(DIHE)=15.906 E(IMPR)=17.404 E(VDW )=56.838 E(ELEC)=95.392 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=8.594 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.02100 -0.02895 -0.02531 ang. mom. [amu A/ps] :-232270.84760 59499.63635 -8526.39482 kin. ener. [Kcal/mol] : 0.65516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4043.586 E(kin)=7269.138 temperature=426.862 | | Etotal =-11312.724 grad(E)=33.845 E(BOND)=2571.940 E(ANGL)=2184.149 | | E(DIHE)=2890.041 E(IMPR)=376.825 E(VDW )=495.066 E(ELEC)=-19960.889 | | E(HARM)=0.000 E(CDIH)=14.505 E(NCS )=0.000 E(NOE )=115.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4533.679 E(kin)=7304.419 temperature=428.934 | | Etotal =-11838.098 grad(E)=32.753 E(BOND)=2452.155 E(ANGL)=2010.266 | | E(DIHE)=2876.134 E(IMPR)=327.001 E(VDW )=512.709 E(ELEC)=-20129.234 | | E(HARM)=0.000 E(CDIH)=25.071 E(NCS )=0.000 E(NOE )=87.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4430.402 E(kin)=7297.506 temperature=428.528 | | Etotal =-11727.908 grad(E)=32.925 E(BOND)=2478.266 E(ANGL)=2065.826 | | E(DIHE)=2885.237 E(IMPR)=324.088 E(VDW )=490.723 E(ELEC)=-20089.520 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=97.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.198 E(kin)=80.613 temperature=4.734 | | Etotal =99.937 grad(E)=0.279 E(BOND)=56.427 E(ANGL)=45.104 | | E(DIHE)=8.823 E(IMPR)=14.758 E(VDW )=26.159 E(ELEC)=36.052 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=9.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4504.636 E(kin)=7343.958 temperature=431.256 | | Etotal =-11848.594 grad(E)=32.576 E(BOND)=2448.231 E(ANGL)=1953.020 | | E(DIHE)=2883.609 E(IMPR)=305.826 E(VDW )=540.050 E(ELEC)=-20105.259 | | E(HARM)=0.000 E(CDIH)=19.158 E(NCS )=0.000 E(NOE )=106.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4537.631 E(kin)=7234.481 temperature=424.827 | | Etotal =-11772.112 grad(E)=32.846 E(BOND)=2467.551 E(ANGL)=2014.834 | | E(DIHE)=2893.099 E(IMPR)=314.794 E(VDW )=534.882 E(ELEC)=-20109.916 | | E(HARM)=0.000 E(CDIH)=18.721 E(NCS )=0.000 E(NOE )=93.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.776 E(kin)=57.183 temperature=3.358 | | Etotal =58.521 grad(E)=0.260 E(BOND)=45.326 E(ANGL)=38.248 | | E(DIHE)=11.258 E(IMPR)=10.376 E(VDW )=16.050 E(ELEC)=25.201 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=8.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4484.016 E(kin)=7265.994 temperature=426.678 | | Etotal =-11750.010 grad(E)=32.886 E(BOND)=2472.908 E(ANGL)=2040.330 | | E(DIHE)=2889.168 E(IMPR)=319.441 E(VDW )=512.802 E(ELEC)=-20099.718 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=95.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.492 E(kin)=76.663 temperature=4.502 | | Etotal =84.821 grad(E)=0.273 E(BOND)=51.458 E(ANGL)=48.976 | | E(DIHE)=10.851 E(IMPR)=13.577 E(VDW )=30.959 E(ELEC)=32.733 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=9.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4613.199 E(kin)=7327.688 temperature=430.301 | | Etotal =-11940.887 grad(E)=32.217 E(BOND)=2425.558 E(ANGL)=1964.044 | | E(DIHE)=2861.064 E(IMPR)=295.107 E(VDW )=436.398 E(ELEC)=-20032.804 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=89.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4530.819 E(kin)=7249.924 temperature=425.734 | | Etotal =-11780.744 grad(E)=32.885 E(BOND)=2465.118 E(ANGL)=2013.416 | | E(DIHE)=2880.785 E(IMPR)=300.186 E(VDW )=492.195 E(ELEC)=-20047.589 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=97.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.692 E(kin)=54.034 temperature=3.173 | | Etotal =68.151 grad(E)=0.277 E(BOND)=48.189 E(ANGL)=28.665 | | E(DIHE)=9.222 E(IMPR)=17.593 E(VDW )=45.547 E(ELEC)=74.751 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4499.617 E(kin)=7260.637 temperature=426.363 | | Etotal =-11760.254 grad(E)=32.886 E(BOND)=2470.311 E(ANGL)=2031.359 | | E(DIHE)=2886.374 E(IMPR)=313.022 E(VDW )=505.933 E(ELEC)=-20082.342 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=96.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.233 E(kin)=70.347 temperature=4.131 | | Etotal =80.960 grad(E)=0.274 E(BOND)=50.525 E(ANGL)=45.100 | | E(DIHE)=11.066 E(IMPR)=17.562 E(VDW )=37.747 E(ELEC)=56.398 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4569.742 E(kin)=7264.306 temperature=426.579 | | Etotal =-11834.048 grad(E)=32.564 E(BOND)=2456.498 E(ANGL)=1997.401 | | E(DIHE)=2883.724 E(IMPR)=301.726 E(VDW )=473.443 E(ELEC)=-20058.006 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=93.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4564.034 E(kin)=7230.452 temperature=424.591 | | Etotal =-11794.487 grad(E)=32.922 E(BOND)=2463.977 E(ANGL)=2020.072 | | E(DIHE)=2880.819 E(IMPR)=316.193 E(VDW )=460.089 E(ELEC)=-20048.674 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=95.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.230 E(kin)=61.292 temperature=3.599 | | Etotal =59.849 grad(E)=0.354 E(BOND)=46.016 E(ANGL)=34.857 | | E(DIHE)=10.400 E(IMPR)=14.371 E(VDW )=16.153 E(ELEC)=36.065 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=12.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4515.721 E(kin)=7253.091 temperature=425.920 | | Etotal =-11768.812 grad(E)=32.895 E(BOND)=2468.728 E(ANGL)=2028.537 | | E(DIHE)=2884.985 E(IMPR)=313.815 E(VDW )=494.472 E(ELEC)=-20073.925 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=96.243 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.731 E(kin)=69.438 temperature=4.078 | | Etotal =77.660 grad(E)=0.297 E(BOND)=49.513 E(ANGL)=43.048 | | E(DIHE)=11.166 E(IMPR)=16.877 E(VDW )=39.089 E(ELEC)=54.067 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.00381 0.02623 0.04662 ang. mom. [amu A/ps] :-130261.83498-209591.66092 -88097.58600 kin. ener. [Kcal/mol] : 0.98183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4930.799 E(kin)=6774.503 temperature=397.816 | | Etotal =-11705.302 grad(E)=32.251 E(BOND)=2408.985 E(ANGL)=2052.970 | | E(DIHE)=2883.724 E(IMPR)=422.416 E(VDW )=473.443 E(ELEC)=-20058.006 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=93.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5378.588 E(kin)=6834.377 temperature=401.332 | | Etotal =-12212.965 grad(E)=31.682 E(BOND)=2312.167 E(ANGL)=1906.949 | | E(DIHE)=2860.318 E(IMPR)=318.406 E(VDW )=478.271 E(ELEC)=-20201.111 | | E(HARM)=0.000 E(CDIH)=15.338 E(NCS )=0.000 E(NOE )=96.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5201.999 E(kin)=6867.920 temperature=403.302 | | Etotal =-12069.920 grad(E)=31.682 E(BOND)=2319.926 E(ANGL)=1921.497 | | E(DIHE)=2875.279 E(IMPR)=344.776 E(VDW )=465.594 E(ELEC)=-20112.870 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=97.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.279 E(kin)=49.550 temperature=2.910 | | Etotal =106.270 grad(E)=0.291 E(BOND)=34.271 E(ANGL)=54.574 | | E(DIHE)=9.984 E(IMPR)=26.733 E(VDW )=13.202 E(ELEC)=45.679 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5410.292 E(kin)=6823.640 temperature=400.702 | | Etotal =-12233.933 grad(E)=31.461 E(BOND)=2272.830 E(ANGL)=1907.994 | | E(DIHE)=2899.443 E(IMPR)=321.510 E(VDW )=532.805 E(ELEC)=-20289.531 | | E(HARM)=0.000 E(CDIH)=14.142 E(NCS )=0.000 E(NOE )=106.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5388.658 E(kin)=6814.525 temperature=400.166 | | Etotal =-12203.183 grad(E)=31.470 E(BOND)=2295.708 E(ANGL)=1886.651 | | E(DIHE)=2887.200 E(IMPR)=304.111 E(VDW )=515.873 E(ELEC)=-20210.789 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=101.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.058 E(kin)=37.989 temperature=2.231 | | Etotal =41.371 grad(E)=0.264 E(BOND)=35.925 E(ANGL)=22.244 | | E(DIHE)=14.880 E(IMPR)=13.052 E(VDW )=17.341 E(ELEC)=43.393 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=8.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5295.329 E(kin)=6841.223 temperature=401.734 | | Etotal =-12136.551 grad(E)=31.576 E(BOND)=2307.817 E(ANGL)=1904.074 | | E(DIHE)=2881.240 E(IMPR)=324.444 E(VDW )=490.734 E(ELEC)=-20161.830 | | E(HARM)=0.000 E(CDIH)=17.034 E(NCS )=0.000 E(NOE )=99.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.732 E(kin)=51.594 temperature=3.030 | | Etotal =104.605 grad(E)=0.297 E(BOND)=37.137 E(ANGL)=45.168 | | E(DIHE)=14.003 E(IMPR)=29.256 E(VDW )=29.487 E(ELEC)=66.195 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=8.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5436.660 E(kin)=6879.900 temperature=404.005 | | Etotal =-12316.560 grad(E)=31.305 E(BOND)=2259.127 E(ANGL)=1889.707 | | E(DIHE)=2885.373 E(IMPR)=320.821 E(VDW )=552.143 E(ELEC)=-20341.386 | | E(HARM)=0.000 E(CDIH)=24.296 E(NCS )=0.000 E(NOE )=93.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5426.566 E(kin)=6817.008 temperature=400.312 | | Etotal =-12243.574 grad(E)=31.424 E(BOND)=2298.854 E(ANGL)=1912.975 | | E(DIHE)=2896.886 E(IMPR)=324.363 E(VDW )=541.760 E(ELEC)=-20331.836 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=95.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.059 E(kin)=39.654 temperature=2.329 | | Etotal =46.102 grad(E)=0.171 E(BOND)=35.625 E(ANGL)=30.060 | | E(DIHE)=7.458 E(IMPR)=14.693 E(VDW )=17.250 E(ELEC)=26.635 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5339.074 E(kin)=6833.151 temperature=401.260 | | Etotal =-12172.225 grad(E)=31.525 E(BOND)=2304.830 E(ANGL)=1907.041 | | E(DIHE)=2886.455 E(IMPR)=324.417 E(VDW )=507.743 E(ELEC)=-20218.498 | | E(HARM)=0.000 E(CDIH)=17.295 E(NCS )=0.000 E(NOE )=98.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.416 E(kin)=49.286 temperature=2.894 | | Etotal =102.706 grad(E)=0.272 E(BOND)=36.883 E(ANGL)=40.974 | | E(DIHE)=14.271 E(IMPR)=25.349 E(VDW )=35.461 E(ELEC)=97.879 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=8.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5512.092 E(kin)=6744.917 temperature=396.079 | | Etotal =-12257.009 grad(E)=31.730 E(BOND)=2323.707 E(ANGL)=1913.536 | | E(DIHE)=2897.422 E(IMPR)=327.604 E(VDW )=489.867 E(ELEC)=-20334.035 | | E(HARM)=0.000 E(CDIH)=22.006 E(NCS )=0.000 E(NOE )=102.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5465.414 E(kin)=6818.452 temperature=400.397 | | Etotal =-12283.866 grad(E)=31.373 E(BOND)=2295.325 E(ANGL)=1919.725 | | E(DIHE)=2891.033 E(IMPR)=323.167 E(VDW )=540.214 E(ELEC)=-20371.087 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=99.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.259 E(kin)=42.536 temperature=2.498 | | Etotal =58.691 grad(E)=0.242 E(BOND)=42.024 E(ANGL)=30.808 | | E(DIHE)=8.914 E(IMPR)=12.843 E(VDW )=31.993 E(ELEC)=35.219 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=6.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5370.659 E(kin)=6829.476 temperature=401.044 | | Etotal =-12200.135 grad(E)=31.487 E(BOND)=2302.453 E(ANGL)=1910.212 | | E(DIHE)=2887.599 E(IMPR)=324.104 E(VDW )=515.860 E(ELEC)=-20256.646 | | E(HARM)=0.000 E(CDIH)=17.563 E(NCS )=0.000 E(NOE )=98.717 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.069 E(kin)=48.111 temperature=2.825 | | Etotal =105.402 grad(E)=0.273 E(BOND)=38.454 E(ANGL)=39.072 | | E(DIHE)=13.287 E(IMPR)=22.879 E(VDW )=37.372 E(ELEC)=108.908 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.01069 -0.02232 -0.01388 ang. mom. [amu A/ps] : -93607.69211 34221.44901 309756.51294 kin. ener. [Kcal/mol] : 0.27482 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5680.289 E(kin)=6432.949 temperature=377.759 | | Etotal =-12113.239 grad(E)=31.563 E(BOND)=2282.416 E(ANGL)=1967.555 | | E(DIHE)=2897.422 E(IMPR)=458.646 E(VDW )=489.867 E(ELEC)=-20334.035 | | E(HARM)=0.000 E(CDIH)=22.006 E(NCS )=0.000 E(NOE )=102.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6305.580 E(kin)=6410.271 temperature=376.427 | | Etotal =-12715.851 grad(E)=30.732 E(BOND)=2223.842 E(ANGL)=1805.439 | | E(DIHE)=2878.838 E(IMPR)=306.905 E(VDW )=658.139 E(ELEC)=-20701.836 | | E(HARM)=0.000 E(CDIH)=22.722 E(NCS )=0.000 E(NOE )=90.101 | | 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)=-6086.959 E(kin)=6463.437 temperature=379.550 | | Etotal =-12550.396 grad(E)=30.653 E(BOND)=2223.722 E(ANGL)=1838.722 | | E(DIHE)=2889.466 E(IMPR)=355.810 E(VDW )=579.277 E(ELEC)=-20553.324 | | E(HARM)=0.000 E(CDIH)=18.821 E(NCS )=0.000 E(NOE )=97.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.211 E(kin)=58.357 temperature=3.427 | | Etotal =150.631 grad(E)=0.393 E(BOND)=38.938 E(ANGL)=46.563 | | E(DIHE)=10.732 E(IMPR)=29.220 E(VDW )=43.120 E(ELEC)=89.310 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6396.475 E(kin)=6433.011 temperature=377.763 | | Etotal =-12829.486 grad(E)=29.784 E(BOND)=2105.724 E(ANGL)=1757.982 | | E(DIHE)=2903.797 E(IMPR)=339.390 E(VDW )=611.855 E(ELEC)=-20664.676 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=96.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6377.151 E(kin)=6394.692 temperature=375.513 | | Etotal =-12771.843 grad(E)=30.263 E(BOND)=2188.167 E(ANGL)=1771.250 | | E(DIHE)=2904.925 E(IMPR)=326.306 E(VDW )=632.491 E(ELEC)=-20702.204 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=91.005 | | 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)=39.074 E(kin)=48.597 temperature=2.854 | | Etotal =59.179 grad(E)=0.348 E(BOND)=43.689 E(ANGL)=26.548 | | E(DIHE)=5.806 E(IMPR)=10.078 E(VDW )=24.459 E(ELEC)=26.894 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=9.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6232.055 E(kin)=6429.065 temperature=377.531 | | Etotal =-12661.120 grad(E)=30.458 E(BOND)=2205.944 E(ANGL)=1804.986 | | E(DIHE)=2897.196 E(IMPR)=341.058 E(VDW )=605.884 E(ELEC)=-20627.764 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=94.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.468 E(kin)=63.758 temperature=3.744 | | Etotal =159.235 grad(E)=0.419 E(BOND)=45.039 E(ANGL)=50.741 | | E(DIHE)=11.584 E(IMPR)=26.369 E(VDW )=44.008 E(ELEC)=99.454 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=8.891 | | 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 738273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6464.469 E(kin)=6435.094 temperature=377.885 | | Etotal =-12899.563 grad(E)=30.058 E(BOND)=2143.258 E(ANGL)=1762.862 | | E(DIHE)=2873.008 E(IMPR)=310.301 E(VDW )=588.093 E(ELEC)=-20678.523 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=91.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6438.153 E(kin)=6396.270 temperature=375.605 | | Etotal =-12834.424 grad(E)=30.184 E(BOND)=2173.830 E(ANGL)=1781.624 | | E(DIHE)=2885.913 E(IMPR)=309.714 E(VDW )=590.794 E(ELEC)=-20688.045 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=97.578 | | 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)=27.588 E(kin)=45.147 temperature=2.651 | | Etotal =49.099 grad(E)=0.241 E(BOND)=38.557 E(ANGL)=26.165 | | E(DIHE)=11.668 E(IMPR)=9.059 E(VDW )=34.459 E(ELEC)=33.112 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=8.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6300.754 E(kin)=6418.133 temperature=376.889 | | Etotal =-12718.888 grad(E)=30.366 E(BOND)=2195.239 E(ANGL)=1797.199 | | E(DIHE)=2893.435 E(IMPR)=330.610 E(VDW )=600.854 E(ELEC)=-20647.857 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=95.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.218 E(kin)=60.237 temperature=3.537 | | Etotal =156.146 grad(E)=0.391 E(BOND)=45.575 E(ANGL)=45.452 | | E(DIHE)=12.772 E(IMPR)=26.631 E(VDW )=41.684 E(ELEC)=88.131 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6446.898 E(kin)=6379.922 temperature=374.645 | | Etotal =-12826.820 grad(E)=30.336 E(BOND)=2158.285 E(ANGL)=1780.748 | | E(DIHE)=2880.745 E(IMPR)=317.699 E(VDW )=507.193 E(ELEC)=-20587.507 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=94.245 | | 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)=-6485.952 E(kin)=6383.361 temperature=374.847 | | Etotal =-12869.313 grad(E)=30.057 E(BOND)=2164.932 E(ANGL)=1776.961 | | E(DIHE)=2866.579 E(IMPR)=320.832 E(VDW )=541.831 E(ELEC)=-20646.848 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=91.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.900 E(kin)=43.158 temperature=2.534 | | Etotal =49.936 grad(E)=0.257 E(BOND)=38.052 E(ANGL)=42.062 | | E(DIHE)=8.628 E(IMPR)=11.156 E(VDW )=22.584 E(ELEC)=33.622 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=10.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6347.054 E(kin)=6409.440 temperature=376.379 | | Etotal =-12756.494 grad(E)=30.289 E(BOND)=2187.663 E(ANGL)=1792.139 | | E(DIHE)=2886.721 E(IMPR)=328.166 E(VDW )=586.098 E(ELEC)=-20647.605 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=94.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.157 E(kin)=58.427 temperature=3.431 | | Etotal =152.159 grad(E)=0.386 E(BOND)=45.739 E(ANGL)=45.481 | | E(DIHE)=16.619 E(IMPR)=24.103 E(VDW )=45.650 E(ELEC)=78.154 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.01484 -0.02949 0.03838 ang. mom. [amu A/ps] :-101927.02167 19349.33588-193696.64587 kin. ener. [Kcal/mol] : 0.87492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6751.287 E(kin)=5935.376 temperature=348.540 | | Etotal =-12686.663 grad(E)=30.241 E(BOND)=2119.839 E(ANGL)=1832.272 | | E(DIHE)=2880.745 E(IMPR)=444.779 E(VDW )=507.193 E(ELEC)=-20587.507 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=94.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7196.189 E(kin)=6006.361 temperature=352.709 | | Etotal =-13202.551 grad(E)=29.130 E(BOND)=2074.093 E(ANGL)=1642.280 | | E(DIHE)=2895.243 E(IMPR)=308.904 E(VDW )=542.957 E(ELEC)=-20778.052 | | E(HARM)=0.000 E(CDIH)=14.084 E(NCS )=0.000 E(NOE )=97.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7048.923 E(kin)=6015.925 temperature=353.270 | | Etotal =-13064.848 grad(E)=29.325 E(BOND)=2073.387 E(ANGL)=1723.569 | | E(DIHE)=2895.029 E(IMPR)=339.098 E(VDW )=509.214 E(ELEC)=-20711.397 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=90.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.666 E(kin)=48.440 temperature=2.845 | | Etotal =115.006 grad(E)=0.271 E(BOND)=44.979 E(ANGL)=42.573 | | E(DIHE)=6.372 E(IMPR)=32.835 E(VDW )=22.472 E(ELEC)=50.439 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=8.657 | | 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 740504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7316.543 E(kin)=6046.864 temperature=355.087 | | Etotal =-13363.407 grad(E)=28.682 E(BOND)=2059.813 E(ANGL)=1646.626 | | E(DIHE)=2900.639 E(IMPR)=288.195 E(VDW )=610.356 E(ELEC)=-20986.803 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=104.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7238.284 E(kin)=5975.424 temperature=350.892 | | Etotal =-13213.708 grad(E)=29.065 E(BOND)=2057.557 E(ANGL)=1687.765 | | E(DIHE)=2896.132 E(IMPR)=307.736 E(VDW )=611.558 E(ELEC)=-20883.156 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=95.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.128 E(kin)=32.424 temperature=1.904 | | Etotal =52.029 grad(E)=0.169 E(BOND)=32.981 E(ANGL)=24.646 | | E(DIHE)=13.539 E(IMPR)=8.805 E(VDW )=34.088 E(ELEC)=63.355 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7143.604 E(kin)=5995.674 temperature=352.081 | | Etotal =-13139.278 grad(E)=29.195 E(BOND)=2065.472 E(ANGL)=1705.667 | | E(DIHE)=2895.580 E(IMPR)=323.417 E(VDW )=560.386 E(ELEC)=-20797.276 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=93.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.077 E(kin)=45.923 temperature=2.697 | | Etotal =116.218 grad(E)=0.261 E(BOND)=40.225 E(ANGL)=39.121 | | E(DIHE)=10.595 E(IMPR)=28.701 E(VDW )=58.754 E(ELEC)=103.220 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7441.975 E(kin)=5972.382 temperature=350.713 | | Etotal =-13414.357 grad(E)=28.846 E(BOND)=2048.484 E(ANGL)=1633.158 | | E(DIHE)=2883.382 E(IMPR)=314.044 E(VDW )=574.172 E(ELEC)=-20975.740 | | E(HARM)=0.000 E(CDIH)=14.130 E(NCS )=0.000 E(NOE )=94.012 | | 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)=-7447.947 E(kin)=5974.510 temperature=350.838 | | Etotal =-13422.457 grad(E)=28.817 E(BOND)=2038.702 E(ANGL)=1637.191 | | E(DIHE)=2888.667 E(IMPR)=299.855 E(VDW )=582.615 E(ELEC)=-20976.806 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=91.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.398 E(kin)=48.286 temperature=2.835 | | Etotal =43.881 grad(E)=0.157 E(BOND)=32.904 E(ANGL)=29.291 | | E(DIHE)=12.222 E(IMPR)=12.385 E(VDW )=23.734 E(ELEC)=28.305 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=7.701 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7245.051 E(kin)=5988.620 temperature=351.667 | | Etotal =-13233.671 grad(E)=29.069 E(BOND)=2056.549 E(ANGL)=1682.841 | | E(DIHE)=2893.276 E(IMPR)=315.563 E(VDW )=567.796 E(ELEC)=-20857.120 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=92.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.757 E(kin)=47.778 temperature=2.806 | | Etotal =165.729 grad(E)=0.292 E(BOND)=39.986 E(ANGL)=48.459 | | E(DIHE)=11.630 E(IMPR)=26.901 E(VDW )=50.980 E(ELEC)=120.550 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7458.196 E(kin)=5961.733 temperature=350.088 | | Etotal =-13419.929 grad(E)=28.620 E(BOND)=2063.890 E(ANGL)=1640.651 | | E(DIHE)=2877.294 E(IMPR)=298.617 E(VDW )=647.047 E(ELEC)=-21050.937 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=81.739 | | 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)=-7438.493 E(kin)=5961.130 temperature=350.053 | | Etotal =-13399.623 grad(E)=28.832 E(BOND)=2045.562 E(ANGL)=1670.347 | | E(DIHE)=2885.972 E(IMPR)=308.536 E(VDW )=586.403 E(ELEC)=-21002.785 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=91.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.990 E(kin)=22.187 temperature=1.303 | | Etotal =26.398 grad(E)=0.119 E(BOND)=29.972 E(ANGL)=19.073 | | E(DIHE)=5.982 E(IMPR)=12.657 E(VDW )=35.361 E(ELEC)=37.863 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7293.412 E(kin)=5981.747 temperature=351.263 | | Etotal =-13275.159 grad(E)=29.010 E(BOND)=2053.802 E(ANGL)=1679.718 | | E(DIHE)=2891.450 E(IMPR)=313.806 E(VDW )=572.447 E(ELEC)=-20893.536 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=92.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.780 E(kin)=44.461 temperature=2.611 | | Etotal =161.052 grad(E)=0.279 E(BOND)=38.031 E(ANGL)=43.375 | | E(DIHE)=10.972 E(IMPR)=24.332 E(VDW )=48.236 E(ELEC)=123.435 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.02775 0.01282 0.01225 ang. mom. [amu A/ps] : -24025.42027 121271.63879-195240.66709 kin. ener. [Kcal/mol] : 0.37034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7782.533 E(kin)=5504.768 temperature=323.254 | | Etotal =-13287.301 grad(E)=28.645 E(BOND)=2029.304 E(ANGL)=1688.419 | | E(DIHE)=2877.294 E(IMPR)=418.064 E(VDW )=647.047 E(ELEC)=-21050.937 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=81.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8232.833 E(kin)=5558.778 temperature=326.426 | | Etotal =-13791.611 grad(E)=27.796 E(BOND)=1949.267 E(ANGL)=1586.736 | | E(DIHE)=2885.707 E(IMPR)=281.869 E(VDW )=581.717 E(ELEC)=-21182.756 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=94.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8062.456 E(kin)=5590.991 temperature=328.317 | | Etotal =-13653.446 grad(E)=27.835 E(BOND)=1927.148 E(ANGL)=1595.944 | | E(DIHE)=2895.048 E(IMPR)=319.851 E(VDW )=542.265 E(ELEC)=-21041.070 | | E(HARM)=0.000 E(CDIH)=13.534 E(NCS )=0.000 E(NOE )=93.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.025 E(kin)=44.581 temperature=2.618 | | Etotal =126.528 grad(E)=0.293 E(BOND)=41.246 E(ANGL)=38.132 | | E(DIHE)=7.425 E(IMPR)=27.275 E(VDW )=49.139 E(ELEC)=67.654 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8408.957 E(kin)=5535.664 temperature=325.068 | | Etotal =-13944.621 grad(E)=27.508 E(BOND)=1931.069 E(ANGL)=1502.936 | | E(DIHE)=2897.265 E(IMPR)=316.977 E(VDW )=669.629 E(ELEC)=-21372.328 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=93.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8328.123 E(kin)=5555.128 temperature=326.211 | | Etotal =-13883.251 grad(E)=27.520 E(BOND)=1904.033 E(ANGL)=1538.963 | | E(DIHE)=2883.022 E(IMPR)=293.561 E(VDW )=572.041 E(ELEC)=-21189.867 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=102.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.131 E(kin)=35.072 temperature=2.059 | | Etotal =63.368 grad(E)=0.291 E(BOND)=44.854 E(ANGL)=31.215 | | E(DIHE)=9.718 E(IMPR)=12.417 E(VDW )=44.682 E(ELEC)=79.133 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8195.290 E(kin)=5573.059 temperature=327.264 | | Etotal =-13768.349 grad(E)=27.677 E(BOND)=1915.590 E(ANGL)=1567.453 | | E(DIHE)=2889.035 E(IMPR)=306.706 E(VDW )=557.153 E(ELEC)=-21115.469 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=98.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.702 E(kin)=43.935 temperature=2.580 | | Etotal =152.365 grad(E)=0.332 E(BOND)=44.611 E(ANGL)=45.010 | | E(DIHE)=10.533 E(IMPR)=24.937 E(VDW )=49.267 E(ELEC)=104.664 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=8.347 | | 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 744281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8499.370 E(kin)=5552.520 temperature=326.058 | | Etotal =-14051.890 grad(E)=27.232 E(BOND)=1924.651 E(ANGL)=1474.539 | | E(DIHE)=2907.542 E(IMPR)=283.480 E(VDW )=743.970 E(ELEC)=-21482.600 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=86.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8462.795 E(kin)=5545.836 temperature=325.666 | | Etotal =-14008.631 grad(E)=27.387 E(BOND)=1896.726 E(ANGL)=1522.192 | | E(DIHE)=2890.837 E(IMPR)=303.686 E(VDW )=701.264 E(ELEC)=-21425.492 | | E(HARM)=0.000 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=90.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.960 E(kin)=19.393 temperature=1.139 | | Etotal =31.121 grad(E)=0.125 E(BOND)=40.659 E(ANGL)=27.398 | | E(DIHE)=6.249 E(IMPR)=13.318 E(VDW )=29.105 E(ELEC)=63.705 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=5.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8284.458 E(kin)=5563.985 temperature=326.731 | | Etotal =-13848.443 grad(E)=27.581 E(BOND)=1909.302 E(ANGL)=1552.366 | | E(DIHE)=2889.636 E(IMPR)=305.700 E(VDW )=605.190 E(ELEC)=-21218.810 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=95.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.254 E(kin)=39.710 temperature=2.332 | | Etotal =169.203 grad(E)=0.312 E(BOND)=44.237 E(ANGL)=45.344 | | E(DIHE)=9.365 E(IMPR)=21.811 E(VDW )=80.720 E(ELEC)=173.247 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=8.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8479.859 E(kin)=5512.170 temperature=323.689 | | Etotal =-13992.029 grad(E)=27.421 E(BOND)=1924.443 E(ANGL)=1567.579 | | E(DIHE)=2887.757 E(IMPR)=299.400 E(VDW )=792.430 E(ELEC)=-21562.480 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=84.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8480.367 E(kin)=5530.919 temperature=324.790 | | Etotal =-14011.286 grad(E)=27.339 E(BOND)=1897.142 E(ANGL)=1545.006 | | E(DIHE)=2904.264 E(IMPR)=296.546 E(VDW )=768.185 E(ELEC)=-21525.033 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=90.416 | | 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)=27.127 E(kin)=29.807 temperature=1.750 | | Etotal =36.876 grad(E)=0.132 E(BOND)=35.471 E(ANGL)=19.829 | | E(DIHE)=10.918 E(IMPR)=9.470 E(VDW )=17.651 E(ELEC)=33.348 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8333.435 E(kin)=5555.719 temperature=326.246 | | Etotal =-13889.154 grad(E)=27.520 E(BOND)=1906.262 E(ANGL)=1550.526 | | E(DIHE)=2893.293 E(IMPR)=303.411 E(VDW )=645.939 E(ELEC)=-21295.366 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=94.342 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.049 E(kin)=40.122 temperature=2.356 | | Etotal =163.659 grad(E)=0.297 E(BOND)=42.544 E(ANGL)=40.626 | | E(DIHE)=11.649 E(IMPR)=19.872 E(VDW )=99.730 E(ELEC)=200.926 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=8.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.03018 -0.01274 0.03787 ang. mom. [amu A/ps] :-344262.18851 55783.64837 -29479.80055 kin. ener. [Kcal/mol] : 0.85584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8833.147 E(kin)=5024.220 temperature=295.035 | | Etotal =-13857.367 grad(E)=27.559 E(BOND)=1892.221 E(ANGL)=1617.115 | | E(DIHE)=2887.757 E(IMPR)=416.746 E(VDW )=792.430 E(ELEC)=-21562.480 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=84.171 | | 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 748770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9324.270 E(kin)=5100.959 temperature=299.541 | | Etotal =-14425.229 grad(E)=26.909 E(BOND)=1834.675 E(ANGL)=1437.021 | | E(DIHE)=2908.576 E(IMPR)=307.874 E(VDW )=713.377 E(ELEC)=-21737.889 | | E(HARM)=0.000 E(CDIH)=8.718 E(NCS )=0.000 E(NOE )=102.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9120.578 E(kin)=5170.492 temperature=303.624 | | Etotal =-14291.070 grad(E)=26.988 E(BOND)=1842.255 E(ANGL)=1489.274 | | E(DIHE)=2901.707 E(IMPR)=299.462 E(VDW )=766.753 E(ELEC)=-21693.180 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=89.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.944 E(kin)=50.543 temperature=2.968 | | Etotal =128.989 grad(E)=0.264 E(BOND)=32.886 E(ANGL)=45.981 | | E(DIHE)=8.085 E(IMPR)=21.530 E(VDW )=30.832 E(ELEC)=57.394 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9326.632 E(kin)=5109.283 temperature=300.030 | | Etotal =-14435.915 grad(E)=26.820 E(BOND)=1847.556 E(ANGL)=1450.174 | | E(DIHE)=2875.091 E(IMPR)=278.674 E(VDW )=807.300 E(ELEC)=-21807.712 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=98.428 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9339.164 E(kin)=5109.118 temperature=300.020 | | Etotal =-14448.282 grad(E)=26.683 E(BOND)=1816.052 E(ANGL)=1438.235 | | E(DIHE)=2887.795 E(IMPR)=285.094 E(VDW )=759.123 E(ELEC)=-21743.124 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=96.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.887 E(kin)=25.408 temperature=1.492 | | Etotal =32.050 grad(E)=0.200 E(BOND)=28.137 E(ANGL)=21.949 | | E(DIHE)=11.332 E(IMPR)=15.084 E(VDW )=50.320 E(ELEC)=37.857 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9229.871 E(kin)=5139.805 temperature=301.822 | | Etotal =-14369.676 grad(E)=26.835 E(BOND)=1829.153 E(ANGL)=1463.755 | | E(DIHE)=2894.751 E(IMPR)=292.278 E(VDW )=762.938 E(ELEC)=-21718.152 | | E(HARM)=0.000 E(CDIH)=12.713 E(NCS )=0.000 E(NOE )=92.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.523 E(kin)=50.416 temperature=2.961 | | Etotal =122.522 grad(E)=0.279 E(BOND)=33.290 E(ANGL)=44.150 | | E(DIHE)=12.053 E(IMPR)=19.929 E(VDW )=41.904 E(ELEC)=54.655 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9406.388 E(kin)=5099.341 temperature=299.446 | | Etotal =-14505.730 grad(E)=26.982 E(BOND)=1848.887 E(ANGL)=1474.587 | | E(DIHE)=2877.719 E(IMPR)=287.057 E(VDW )=826.457 E(ELEC)=-21919.758 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=85.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9364.845 E(kin)=5119.073 temperature=300.605 | | Etotal =-14483.917 grad(E)=26.639 E(BOND)=1817.763 E(ANGL)=1454.506 | | E(DIHE)=2876.701 E(IMPR)=272.767 E(VDW )=773.050 E(ELEC)=-21788.638 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=95.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.142 E(kin)=28.981 temperature=1.702 | | Etotal =39.545 grad(E)=0.206 E(BOND)=26.197 E(ANGL)=20.711 | | E(DIHE)=13.880 E(IMPR)=7.613 E(VDW )=25.220 E(ELEC)=55.667 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9274.862 E(kin)=5132.894 temperature=301.417 | | Etotal =-14407.756 grad(E)=26.770 E(BOND)=1825.357 E(ANGL)=1460.672 | | E(DIHE)=2888.734 E(IMPR)=285.774 E(VDW )=766.309 E(ELEC)=-21741.647 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=93.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.001 E(kin)=45.497 temperature=2.672 | | Etotal =115.885 grad(E)=0.273 E(BOND)=31.566 E(ANGL)=38.229 | | E(DIHE)=15.279 E(IMPR)=19.201 E(VDW )=37.488 E(ELEC)=64.253 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=7.109 | | 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 753563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9477.472 E(kin)=5109.764 temperature=300.058 | | Etotal =-14587.236 grad(E)=26.605 E(BOND)=1844.691 E(ANGL)=1444.314 | | E(DIHE)=2896.172 E(IMPR)=278.363 E(VDW )=851.568 E(ELEC)=-22005.559 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=92.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9448.018 E(kin)=5117.796 temperature=300.530 | | Etotal =-14565.814 grad(E)=26.522 E(BOND)=1812.932 E(ANGL)=1429.108 | | E(DIHE)=2891.038 E(IMPR)=283.130 E(VDW )=832.749 E(ELEC)=-21917.754 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=88.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.802 E(kin)=26.915 temperature=1.580 | | Etotal =32.995 grad(E)=0.284 E(BOND)=24.605 E(ANGL)=22.390 | | E(DIHE)=5.505 E(IMPR)=7.028 E(VDW )=15.140 E(ELEC)=35.584 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9318.151 E(kin)=5129.120 temperature=301.195 | | Etotal =-14447.271 grad(E)=26.708 E(BOND)=1822.250 E(ANGL)=1452.781 | | E(DIHE)=2889.310 E(IMPR)=285.113 E(VDW )=782.919 E(ELEC)=-21785.674 | | E(HARM)=0.000 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=92.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.833 E(kin)=42.147 temperature=2.475 | | Etotal =122.590 grad(E)=0.296 E(BOND)=30.457 E(ANGL)=37.527 | | E(DIHE)=13.552 E(IMPR)=17.034 E(VDW )=44.034 E(ELEC)=96.062 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=6.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.01101 0.04846 -0.00967 ang. mom. [amu A/ps] : 151006.54860 -22971.82066 -63436.41216 kin. ener. [Kcal/mol] : 0.87506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9768.741 E(kin)=4713.207 temperature=276.772 | | Etotal =-14481.948 grad(E)=26.790 E(BOND)=1816.867 E(ANGL)=1490.693 | | E(DIHE)=2896.172 E(IMPR)=365.096 E(VDW )=851.568 E(ELEC)=-22005.559 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=92.322 | | 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 754629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10283.375 E(kin)=4714.323 temperature=276.837 | | Etotal =-14997.698 grad(E)=26.272 E(BOND)=1793.032 E(ANGL)=1363.250 | | E(DIHE)=2884.251 E(IMPR)=257.969 E(VDW )=861.669 E(ELEC)=-22256.309 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=88.714 | | 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)=-10093.167 E(kin)=4747.248 temperature=278.771 | | Etotal =-14840.415 grad(E)=26.278 E(BOND)=1777.933 E(ANGL)=1375.538 | | E(DIHE)=2896.695 E(IMPR)=281.394 E(VDW )=825.259 E(ELEC)=-22102.572 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=91.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.611 E(kin)=43.267 temperature=2.541 | | Etotal =145.935 grad(E)=0.313 E(BOND)=34.442 E(ANGL)=39.651 | | E(DIHE)=7.146 E(IMPR)=22.240 E(VDW )=37.804 E(ELEC)=85.972 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=6.316 | | 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 754938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10502.898 E(kin)=4731.480 temperature=277.845 | | Etotal =-15234.378 grad(E)=25.740 E(BOND)=1735.063 E(ANGL)=1317.584 | | E(DIHE)=2866.283 E(IMPR)=243.928 E(VDW )=916.868 E(ELEC)=-22419.540 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=93.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10369.590 E(kin)=4710.096 temperature=276.589 | | Etotal =-15079.686 grad(E)=25.888 E(BOND)=1753.275 E(ANGL)=1350.339 | | E(DIHE)=2876.036 E(IMPR)=265.451 E(VDW )=903.676 E(ELEC)=-22337.913 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=96.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.510 E(kin)=32.170 temperature=1.889 | | Etotal =72.612 grad(E)=0.223 E(BOND)=28.215 E(ANGL)=27.799 | | E(DIHE)=10.426 E(IMPR)=9.178 E(VDW )=37.837 E(ELEC)=78.144 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10231.378 E(kin)=4728.672 temperature=277.680 | | Etotal =-14960.050 grad(E)=26.083 E(BOND)=1765.604 E(ANGL)=1362.938 | | E(DIHE)=2886.366 E(IMPR)=273.422 E(VDW )=864.467 E(ELEC)=-22220.242 | | E(HARM)=0.000 E(CDIH)=13.188 E(NCS )=0.000 E(NOE )=94.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.992 E(kin)=42.409 temperature=2.490 | | Etotal =166.125 grad(E)=0.334 E(BOND)=33.811 E(ANGL)=36.486 | | E(DIHE)=13.660 E(IMPR)=18.787 E(VDW )=54.477 E(ELEC)=143.510 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10526.349 E(kin)=4699.344 temperature=275.957 | | Etotal =-15225.694 grad(E)=25.590 E(BOND)=1712.237 E(ANGL)=1320.392 | | E(DIHE)=2884.844 E(IMPR)=254.821 E(VDW )=957.855 E(ELEC)=-22470.267 | | E(HARM)=0.000 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=100.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10522.997 E(kin)=4684.459 temperature=275.083 | | Etotal =-15207.456 grad(E)=25.658 E(BOND)=1732.117 E(ANGL)=1336.798 | | E(DIHE)=2878.084 E(IMPR)=268.287 E(VDW )=933.458 E(ELEC)=-22462.378 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=94.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.451 E(kin)=23.499 temperature=1.380 | | Etotal =23.761 grad(E)=0.148 E(BOND)=28.440 E(ANGL)=21.702 | | E(DIHE)=9.047 E(IMPR)=10.690 E(VDW )=25.761 E(ELEC)=40.266 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=7.448 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10328.585 E(kin)=4713.934 temperature=276.814 | | Etotal =-15042.519 grad(E)=25.941 E(BOND)=1754.442 E(ANGL)=1354.225 | | E(DIHE)=2883.605 E(IMPR)=271.711 E(VDW )=887.464 E(ELEC)=-22300.954 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=94.286 | | 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 150 steps ----------------------- | E(kin)+E(total)=204.914 E(kin)=42.632 temperature=2.503 | | Etotal =179.412 grad(E)=0.349 E(BOND)=35.790 E(ANGL)=34.588 | | E(DIHE)=12.920 E(IMPR)=16.711 E(VDW )=57.074 E(ELEC)=165.225 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=6.873 | | 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 758171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10535.905 E(kin)=4681.793 temperature=274.927 | | Etotal =-15217.698 grad(E)=25.576 E(BOND)=1722.151 E(ANGL)=1289.452 | | E(DIHE)=2887.456 E(IMPR)=275.982 E(VDW )=921.755 E(ELEC)=-22421.048 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=92.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10535.995 E(kin)=4683.680 temperature=275.038 | | Etotal =-15219.675 grad(E)=25.639 E(BOND)=1736.649 E(ANGL)=1336.377 | | E(DIHE)=2886.831 E(IMPR)=259.480 E(VDW )=980.610 E(ELEC)=-22523.416 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=90.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.640 E(kin)=27.250 temperature=1.600 | | Etotal =27.401 grad(E)=0.129 E(BOND)=30.119 E(ANGL)=21.229 | | E(DIHE)=4.605 E(IMPR)=9.651 E(VDW )=39.073 E(ELEC)=53.465 | | E(HARM)=0.000 E(CDIH)=4.117 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 200 steps ----------------------------- | E(kin)+E(total)=-10380.437 E(kin)=4706.371 temperature=276.370 | | Etotal =-15086.808 grad(E)=25.866 E(BOND)=1749.993 E(ANGL)=1349.763 | | E(DIHE)=2884.412 E(IMPR)=268.653 E(VDW )=910.751 E(ELEC)=-22356.570 | | E(HARM)=0.000 E(CDIH)=12.954 E(NCS )=0.000 E(NOE )=93.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.978 E(kin)=41.477 temperature=2.436 | | Etotal =173.821 grad(E)=0.336 E(BOND)=35.311 E(ANGL)=32.706 | | E(DIHE)=11.508 E(IMPR)=16.149 E(VDW )=66.720 E(ELEC)=174.552 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=6.675 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.01187 -0.04677 0.02825 ang. mom. [amu A/ps] : 351925.58562-145884.50009 29614.18709 kin. ener. [Kcal/mol] : 1.06727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10832.581 E(kin)=4277.821 temperature=251.205 | | Etotal =-15110.402 grad(E)=25.958 E(BOND)=1694.247 E(ANGL)=1331.686 | | E(DIHE)=2887.456 E(IMPR)=368.948 E(VDW )=921.755 E(ELEC)=-22421.048 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=92.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11377.506 E(kin)=4277.156 temperature=251.165 | | Etotal =-15654.662 grad(E)=24.758 E(BOND)=1661.896 E(ANGL)=1212.672 | | E(DIHE)=2889.502 E(IMPR)=278.175 E(VDW )=935.104 E(ELEC)=-22734.325 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=90.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11145.042 E(kin)=4323.993 temperature=253.916 | | Etotal =-15469.035 grad(E)=25.073 E(BOND)=1685.226 E(ANGL)=1255.052 | | E(DIHE)=2886.654 E(IMPR)=263.733 E(VDW )=914.546 E(ELEC)=-22576.783 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=89.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.552 E(kin)=32.164 temperature=1.889 | | Etotal =150.068 grad(E)=0.358 E(BOND)=23.668 E(ANGL)=29.569 | | E(DIHE)=6.843 E(IMPR)=21.606 E(VDW )=10.354 E(ELEC)=100.698 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11473.186 E(kin)=4298.072 temperature=252.394 | | Etotal =-15771.257 grad(E)=24.046 E(BOND)=1652.305 E(ANGL)=1157.810 | | E(DIHE)=2884.754 E(IMPR)=252.515 E(VDW )=1052.879 E(ELEC)=-22864.088 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=82.452 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11432.619 E(kin)=4268.024 temperature=250.629 | | Etotal =-15700.643 grad(E)=24.669 E(BOND)=1659.905 E(ANGL)=1212.595 | | E(DIHE)=2887.432 E(IMPR)=256.332 E(VDW )=956.777 E(ELEC)=-22773.182 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=89.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.155 E(kin)=33.375 temperature=1.960 | | Etotal =39.258 grad(E)=0.354 E(BOND)=26.713 E(ANGL)=28.693 | | E(DIHE)=5.035 E(IMPR)=10.602 E(VDW )=33.024 E(ELEC)=37.511 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=5.529 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11288.831 E(kin)=4296.009 temperature=252.273 | | Etotal =-15584.839 grad(E)=24.871 E(BOND)=1672.566 E(ANGL)=1233.824 | | E(DIHE)=2887.043 E(IMPR)=260.033 E(VDW )=935.662 E(ELEC)=-22674.982 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=89.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.632 E(kin)=43.097 temperature=2.531 | | Etotal =159.503 grad(E)=0.409 E(BOND)=28.234 E(ANGL)=36.048 | | E(DIHE)=6.020 E(IMPR)=17.416 E(VDW )=32.323 E(ELEC)=124.164 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11538.614 E(kin)=4236.208 temperature=248.761 | | Etotal =-15774.822 grad(E)=24.326 E(BOND)=1643.542 E(ANGL)=1215.936 | | E(DIHE)=2882.591 E(IMPR)=252.516 E(VDW )=958.576 E(ELEC)=-22832.483 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=96.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11510.950 E(kin)=4264.386 temperature=250.416 | | Etotal =-15775.336 grad(E)=24.580 E(BOND)=1648.431 E(ANGL)=1206.132 | | E(DIHE)=2873.453 E(IMPR)=254.681 E(VDW )=1048.286 E(ELEC)=-22908.315 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=91.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.557 E(kin)=26.156 temperature=1.536 | | Etotal =37.455 grad(E)=0.227 E(BOND)=27.133 E(ANGL)=29.549 | | E(DIHE)=5.004 E(IMPR)=6.103 E(VDW )=54.071 E(ELEC)=43.578 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11362.870 E(kin)=4285.468 temperature=251.654 | | Etotal =-15648.338 grad(E)=24.774 E(BOND)=1664.521 E(ANGL)=1224.593 | | E(DIHE)=2882.513 E(IMPR)=258.249 E(VDW )=973.203 E(ELEC)=-22752.760 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=89.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.062 E(kin)=41.091 temperature=2.413 | | Etotal =159.664 grad(E)=0.384 E(BOND)=30.104 E(ANGL)=36.439 | | E(DIHE)=8.576 E(IMPR)=14.866 E(VDW )=67.006 E(ELEC)=151.689 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11520.143 E(kin)=4306.547 temperature=252.891 | | Etotal =-15826.689 grad(E)=24.492 E(BOND)=1623.220 E(ANGL)=1230.217 | | E(DIHE)=2860.273 E(IMPR)=255.211 E(VDW )=1063.040 E(ELEC)=-22967.029 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=102.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11485.538 E(kin)=4257.324 temperature=250.001 | | Etotal =-15742.862 grad(E)=24.641 E(BOND)=1655.429 E(ANGL)=1214.982 | | E(DIHE)=2873.804 E(IMPR)=257.716 E(VDW )=1019.377 E(ELEC)=-22870.062 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=93.517 | | 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)=18.345 E(kin)=23.450 temperature=1.377 | | Etotal =27.625 grad(E)=0.107 E(BOND)=22.467 E(ANGL)=22.665 | | E(DIHE)=13.326 E(IMPR)=11.509 E(VDW )=44.048 E(ELEC)=69.857 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11393.537 E(kin)=4278.432 temperature=251.240 | | Etotal =-15671.969 grad(E)=24.741 E(BOND)=1662.248 E(ANGL)=1222.190 | | E(DIHE)=2880.336 E(IMPR)=258.115 E(VDW )=984.747 E(ELEC)=-22782.086 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=90.839 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.090 E(kin)=39.400 temperature=2.314 | | Etotal =144.864 grad(E)=0.342 E(BOND)=28.660 E(ANGL)=33.787 | | E(DIHE)=10.667 E(IMPR)=14.103 E(VDW )=65.208 E(ELEC)=145.111 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00585 -0.05382 -0.04100 ang. mom. [amu A/ps] : 116933.26455-185149.49814-195358.57288 kin. ener. [Kcal/mol] : 1.57425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11841.932 E(kin)=3884.504 temperature=228.108 | | Etotal =-15726.436 grad(E)=25.144 E(BOND)=1598.035 E(ANGL)=1271.723 | | E(DIHE)=2860.273 E(IMPR)=339.143 E(VDW )=1063.040 E(ELEC)=-22967.029 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=102.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12348.214 E(kin)=3869.493 temperature=227.227 | | Etotal =-16217.707 grad(E)=23.940 E(BOND)=1521.059 E(ANGL)=1111.504 | | E(DIHE)=2895.433 E(IMPR)=236.018 E(VDW )=968.009 E(ELEC)=-23061.532 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=104.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12164.724 E(kin)=3892.973 temperature=228.605 | | Etotal =-16057.697 grad(E)=24.167 E(BOND)=1578.000 E(ANGL)=1131.411 | | E(DIHE)=2879.386 E(IMPR)=260.302 E(VDW )=971.933 E(ELEC)=-22984.528 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=94.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.825 E(kin)=35.613 temperature=2.091 | | Etotal =121.249 grad(E)=0.283 E(BOND)=31.946 E(ANGL)=43.438 | | E(DIHE)=14.794 E(IMPR)=14.928 E(VDW )=45.958 E(ELEC)=36.440 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12372.799 E(kin)=3864.770 temperature=226.949 | | Etotal =-16237.569 grad(E)=23.639 E(BOND)=1551.538 E(ANGL)=1101.330 | | E(DIHE)=2881.741 E(IMPR)=251.338 E(VDW )=1041.535 E(ELEC)=-23153.368 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=80.824 | | 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)=-12398.468 E(kin)=3833.815 temperature=225.131 | | Etotal =-16232.283 grad(E)=23.804 E(BOND)=1561.555 E(ANGL)=1109.729 | | E(DIHE)=2885.326 E(IMPR)=242.472 E(VDW )=1029.638 E(ELEC)=-23161.895 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=91.007 | | 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)=18.648 E(kin)=22.951 temperature=1.348 | | Etotal =25.023 grad(E)=0.113 E(BOND)=21.005 E(ANGL)=14.411 | | E(DIHE)=4.067 E(IMPR)=6.826 E(VDW )=22.640 E(ELEC)=25.193 | | E(HARM)=0.000 E(CDIH)=2.064 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 100 steps ----------------------------- | E(kin)+E(total)=-12281.596 E(kin)=3863.394 temperature=226.868 | | Etotal =-16144.990 grad(E)=23.986 E(BOND)=1569.778 E(ANGL)=1120.570 | | E(DIHE)=2882.356 E(IMPR)=251.387 E(VDW )=1000.785 E(ELEC)=-23073.211 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=92.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.350 E(kin)=42.100 temperature=2.472 | | Etotal =123.628 grad(E)=0.282 E(BOND)=28.258 E(ANGL)=34.129 | | E(DIHE)=11.248 E(IMPR)=14.635 E(VDW )=46.313 E(ELEC)=94.054 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=8.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12460.015 E(kin)=3856.759 temperature=226.479 | | Etotal =-16316.774 grad(E)=23.640 E(BOND)=1516.083 E(ANGL)=1088.870 | | E(DIHE)=2885.643 E(IMPR)=238.003 E(VDW )=1104.778 E(ELEC)=-23258.963 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=93.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12451.804 E(kin)=3842.384 temperature=225.635 | | Etotal =-16294.188 grad(E)=23.703 E(BOND)=1558.172 E(ANGL)=1102.729 | | E(DIHE)=2882.235 E(IMPR)=238.324 E(VDW )=1034.895 E(ELEC)=-23213.147 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=92.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.750 E(kin)=23.225 temperature=1.364 | | Etotal =25.444 grad(E)=0.188 E(BOND)=23.503 E(ANGL)=14.877 | | E(DIHE)=6.236 E(IMPR)=7.172 E(VDW )=42.382 E(ELEC)=43.805 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12338.332 E(kin)=3856.391 temperature=226.457 | | Etotal =-16194.723 grad(E)=23.891 E(BOND)=1565.909 E(ANGL)=1114.623 | | E(DIHE)=2882.316 E(IMPR)=247.032 E(VDW )=1012.155 E(ELEC)=-23119.856 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=92.787 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.443 E(kin)=38.204 temperature=2.243 | | Etotal =123.902 grad(E)=0.287 E(BOND)=27.320 E(ANGL)=30.349 | | E(DIHE)=9.865 E(IMPR)=14.066 E(VDW )=47.825 E(ELEC)=104.348 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=7.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12541.338 E(kin)=3827.978 temperature=224.789 | | Etotal =-16369.316 grad(E)=23.639 E(BOND)=1555.749 E(ANGL)=1129.310 | | E(DIHE)=2869.453 E(IMPR)=237.333 E(VDW )=1181.126 E(ELEC)=-23439.546 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=87.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12499.622 E(kin)=3841.339 temperature=225.573 | | Etotal =-16340.961 grad(E)=23.562 E(BOND)=1555.431 E(ANGL)=1104.058 | | E(DIHE)=2880.088 E(IMPR)=237.588 E(VDW )=1104.078 E(ELEC)=-23318.920 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=85.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.119 E(kin)=19.050 temperature=1.119 | | Etotal =29.072 grad(E)=0.215 E(BOND)=20.845 E(ANGL)=17.710 | | E(DIHE)=7.599 E(IMPR)=10.120 E(VDW )=37.733 E(ELEC)=60.358 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12378.654 E(kin)=3852.628 temperature=226.236 | | Etotal =-16231.282 grad(E)=23.809 E(BOND)=1563.290 E(ANGL)=1111.982 | | E(DIHE)=2881.759 E(IMPR)=244.671 E(VDW )=1035.136 E(ELEC)=-23169.622 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=91.063 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.694 E(kin)=35.041 temperature=2.058 | | Etotal =125.439 grad(E)=0.306 E(BOND)=26.249 E(ANGL)=28.109 | | E(DIHE)=9.400 E(IMPR)=13.810 E(VDW )=60.462 E(ELEC)=128.480 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00730 -0.01369 0.01653 ang. mom. [amu A/ps] : 33918.32801 -22643.78457 -42791.85731 kin. ener. [Kcal/mol] : 0.17544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12982.980 E(kin)=3350.261 temperature=196.736 | | Etotal =-16333.241 grad(E)=23.778 E(BOND)=1533.436 E(ANGL)=1168.439 | | E(DIHE)=2869.453 E(IMPR)=256.592 E(VDW )=1181.126 E(ELEC)=-23439.546 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=87.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13389.504 E(kin)=3447.986 temperature=202.475 | | Etotal =-16837.490 grad(E)=22.387 E(BOND)=1437.803 E(ANGL)=1028.101 | | E(DIHE)=2863.190 E(IMPR)=225.267 E(VDW )=1130.737 E(ELEC)=-23624.974 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=90.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13221.019 E(kin)=3456.621 temperature=202.982 | | Etotal =-16677.639 grad(E)=22.930 E(BOND)=1481.103 E(ANGL)=1056.119 | | E(DIHE)=2867.879 E(IMPR)=217.953 E(VDW )=1102.921 E(ELEC)=-23501.603 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=86.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.879 E(kin)=31.645 temperature=1.858 | | Etotal =115.680 grad(E)=0.255 E(BOND)=23.864 E(ANGL)=34.271 | | E(DIHE)=3.976 E(IMPR)=11.381 E(VDW )=33.830 E(ELEC)=54.952 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=5.204 | | 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 769738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13486.118 E(kin)=3389.093 temperature=199.016 | | Etotal =-16875.211 grad(E)=22.442 E(BOND)=1462.178 E(ANGL)=1003.115 | | E(DIHE)=2872.698 E(IMPR)=229.591 E(VDW )=1081.223 E(ELEC)=-23620.367 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=88.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13452.264 E(kin)=3416.604 temperature=200.632 | | Etotal =-16868.868 grad(E)=22.576 E(BOND)=1458.051 E(ANGL)=1020.977 | | E(DIHE)=2868.498 E(IMPR)=214.465 E(VDW )=1100.100 E(ELEC)=-23627.295 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=87.064 | | 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)=29.774 E(kin)=26.825 temperature=1.575 | | Etotal =33.430 grad(E)=0.166 E(BOND)=22.931 E(ANGL)=21.388 | | E(DIHE)=4.659 E(IMPR)=9.887 E(VDW )=18.823 E(ELEC)=25.926 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=9.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13336.642 E(kin)=3436.612 temperature=201.807 | | Etotal =-16773.254 grad(E)=22.753 E(BOND)=1469.577 E(ANGL)=1038.548 | | E(DIHE)=2868.189 E(IMPR)=216.209 E(VDW )=1101.511 E(ELEC)=-23564.449 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=86.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.151 E(kin)=35.508 temperature=2.085 | | Etotal =128.030 grad(E)=0.279 E(BOND)=26.086 E(ANGL)=33.537 | | E(DIHE)=4.342 E(IMPR)=10.802 E(VDW )=27.411 E(ELEC)=76.129 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=7.741 | | 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 770786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13514.670 E(kin)=3432.285 temperature=201.552 | | Etotal =-16946.955 grad(E)=22.270 E(BOND)=1414.397 E(ANGL)=1010.113 | | E(DIHE)=2883.737 E(IMPR)=220.319 E(VDW )=1187.446 E(ELEC)=-23776.444 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=105.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13492.400 E(kin)=3410.138 temperature=200.252 | | Etotal =-16902.538 grad(E)=22.518 E(BOND)=1442.944 E(ANGL)=1012.085 | | E(DIHE)=2876.623 E(IMPR)=214.427 E(VDW )=1139.687 E(ELEC)=-23689.335 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=91.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.498 E(kin)=20.551 temperature=1.207 | | Etotal =26.270 grad(E)=0.164 E(BOND)=24.486 E(ANGL)=14.460 | | E(DIHE)=6.422 E(IMPR)=5.989 E(VDW )=49.038 E(ELEC)=61.178 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13388.561 E(kin)=3427.787 temperature=201.288 | | Etotal =-16816.349 grad(E)=22.675 E(BOND)=1460.699 E(ANGL)=1029.727 | | E(DIHE)=2871.000 E(IMPR)=215.615 E(VDW )=1114.236 E(ELEC)=-23606.078 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=88.571 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.523 E(kin)=33.721 temperature=1.980 | | Etotal =121.952 grad(E)=0.270 E(BOND)=28.480 E(ANGL)=31.227 | | E(DIHE)=6.490 E(IMPR)=9.511 E(VDW )=40.328 E(ELEC)=92.613 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13507.423 E(kin)=3399.323 temperature=199.617 | | Etotal =-16906.746 grad(E)=22.447 E(BOND)=1437.928 E(ANGL)=1028.246 | | E(DIHE)=2864.506 E(IMPR)=227.553 E(VDW )=1166.143 E(ELEC)=-23727.481 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=84.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13524.515 E(kin)=3404.460 temperature=199.919 | | Etotal =-16928.975 grad(E)=22.504 E(BOND)=1450.293 E(ANGL)=1015.934 | | E(DIHE)=2873.729 E(IMPR)=218.713 E(VDW )=1193.053 E(ELEC)=-23778.138 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=87.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.191 E(kin)=18.031 temperature=1.059 | | Etotal =20.236 grad(E)=0.176 E(BOND)=21.669 E(ANGL)=22.658 | | E(DIHE)=11.068 E(IMPR)=6.904 E(VDW )=21.699 E(ELEC)=30.537 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=5.048 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13422.550 E(kin)=3421.955 temperature=200.946 | | Etotal =-16844.505 grad(E)=22.632 E(BOND)=1458.097 E(ANGL)=1026.279 | | E(DIHE)=2871.682 E(IMPR)=216.390 E(VDW )=1133.941 E(ELEC)=-23649.093 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=88.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.810 E(kin)=32.189 temperature=1.890 | | Etotal =116.769 grad(E)=0.261 E(BOND)=27.314 E(ANGL)=29.923 | | E(DIHE)=7.976 E(IMPR)=9.031 E(VDW )=50.022 E(ELEC)=110.530 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=7.064 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00243 0.00710 -0.00240 ang. mom. [amu A/ps] :-182483.82327-164516.40468 -77979.02375 kin. ener. [Kcal/mol] : 0.02119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13880.185 E(kin)=2997.558 temperature=176.024 | | Etotal =-16877.742 grad(E)=22.546 E(BOND)=1419.445 E(ANGL)=1065.251 | | E(DIHE)=2864.506 E(IMPR)=238.035 E(VDW )=1166.143 E(ELEC)=-23727.481 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=84.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14335.569 E(kin)=2988.662 temperature=175.502 | | Etotal =-17324.231 grad(E)=21.448 E(BOND)=1372.340 E(ANGL)=928.963 | | E(DIHE)=2860.805 E(IMPR)=205.541 E(VDW )=1189.539 E(ELEC)=-23985.977 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=94.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14149.402 E(kin)=3035.666 temperature=178.262 | | Etotal =-17185.068 grad(E)=21.568 E(BOND)=1381.835 E(ANGL)=942.428 | | E(DIHE)=2865.378 E(IMPR)=208.724 E(VDW )=1151.023 E(ELEC)=-23835.545 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=89.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.260 E(kin)=28.260 temperature=1.660 | | Etotal =119.496 grad(E)=0.331 E(BOND)=19.475 E(ANGL)=35.061 | | E(DIHE)=5.776 E(IMPR)=9.537 E(VDW )=20.634 E(ELEC)=66.558 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14432.485 E(kin)=2960.718 temperature=173.861 | | Etotal =-17393.203 grad(E)=21.416 E(BOND)=1435.936 E(ANGL)=929.288 | | E(DIHE)=2855.056 E(IMPR)=200.530 E(VDW )=1264.081 E(ELEC)=-24172.921 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=87.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14422.638 E(kin)=2991.470 temperature=175.667 | | Etotal =-17414.108 grad(E)=21.045 E(BOND)=1362.195 E(ANGL)=910.923 | | E(DIHE)=2859.815 E(IMPR)=195.178 E(VDW )=1240.045 E(ELEC)=-24079.790 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=88.982 | | 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)=32.207 E(kin)=28.019 temperature=1.645 | | Etotal =30.253 grad(E)=0.251 E(BOND)=21.313 E(ANGL)=18.029 | | E(DIHE)=3.677 E(IMPR)=5.757 E(VDW )=25.037 E(ELEC)=45.428 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=3.571 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14286.020 E(kin)=3013.568 temperature=176.964 | | Etotal =-17299.588 grad(E)=21.307 E(BOND)=1372.015 E(ANGL)=926.675 | | E(DIHE)=2862.596 E(IMPR)=201.951 E(VDW )=1195.534 E(ELEC)=-23957.667 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=89.462 | | 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)=168.318 E(kin)=35.780 temperature=2.101 | | Etotal =143.917 grad(E)=0.393 E(BOND)=22.654 E(ANGL)=32.020 | | E(DIHE)=5.584 E(IMPR)=10.389 E(VDW )=50.075 E(ELEC)=134.762 | | E(HARM)=0.000 E(CDIH)=2.348 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 776591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14518.088 E(kin)=2987.301 temperature=175.422 | | Etotal =-17505.390 grad(E)=21.086 E(BOND)=1382.123 E(ANGL)=916.127 | | E(DIHE)=2880.186 E(IMPR)=196.197 E(VDW )=1308.222 E(ELEC)=-24290.852 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=91.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14488.134 E(kin)=2991.148 temperature=175.648 | | Etotal =-17479.283 grad(E)=20.936 E(BOND)=1360.861 E(ANGL)=916.073 | | E(DIHE)=2862.008 E(IMPR)=195.436 E(VDW )=1286.796 E(ELEC)=-24201.091 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=90.824 | | 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)=18.152 E(kin)=25.698 temperature=1.509 | | Etotal =25.465 grad(E)=0.199 E(BOND)=25.854 E(ANGL)=11.137 | | E(DIHE)=6.062 E(IMPR)=6.062 E(VDW )=30.084 E(ELEC)=42.092 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14353.391 E(kin)=3006.095 temperature=176.526 | | Etotal =-17359.486 grad(E)=21.183 E(BOND)=1368.297 E(ANGL)=923.141 | | E(DIHE)=2862.400 E(IMPR)=199.779 E(VDW )=1225.955 E(ELEC)=-24038.809 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=89.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.555 E(kin)=34.428 temperature=2.022 | | Etotal =145.602 grad(E)=0.383 E(BOND)=24.343 E(ANGL)=27.383 | | E(DIHE)=5.754 E(IMPR)=9.676 E(VDW )=61.840 E(ELEC)=160.828 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14559.350 E(kin)=2986.482 temperature=175.374 | | Etotal =-17545.831 grad(E)=21.022 E(BOND)=1354.368 E(ANGL)=931.199 | | E(DIHE)=2860.066 E(IMPR)=206.454 E(VDW )=1201.163 E(ELEC)=-24200.082 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=90.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14545.543 E(kin)=2985.319 temperature=175.306 | | Etotal =-17530.863 grad(E)=20.846 E(BOND)=1351.080 E(ANGL)=904.414 | | E(DIHE)=2873.532 E(IMPR)=195.157 E(VDW )=1261.389 E(ELEC)=-24213.110 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=84.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.466 E(kin)=17.280 temperature=1.015 | | Etotal =17.981 grad(E)=0.162 E(BOND)=21.692 E(ANGL)=14.286 | | E(DIHE)=7.470 E(IMPR)=7.491 E(VDW )=44.048 E(ELEC)=42.531 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14401.429 E(kin)=3000.901 temperature=176.221 | | Etotal =-17402.330 grad(E)=21.099 E(BOND)=1363.993 E(ANGL)=918.459 | | E(DIHE)=2865.183 E(IMPR)=198.624 E(VDW )=1234.813 E(ELEC)=-24082.384 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=88.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.323 E(kin)=32.319 temperature=1.898 | | Etotal =146.586 grad(E)=0.372 E(BOND)=24.853 E(ANGL)=26.061 | | E(DIHE)=7.875 E(IMPR)=9.394 E(VDW )=59.905 E(ELEC)=159.837 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=4.656 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00417 0.01037 0.00824 ang. mom. [amu A/ps] : -7180.65619 -876.13935 -38170.21157 kin. ener. [Kcal/mol] : 0.06581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14986.374 E(kin)=2528.220 temperature=148.464 | | Etotal =-17514.595 grad(E)=21.172 E(BOND)=1343.874 E(ANGL)=964.118 | | E(DIHE)=2860.066 E(IMPR)=215.265 E(VDW )=1201.163 E(ELEC)=-24200.082 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=90.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15398.396 E(kin)=2565.921 temperature=150.677 | | Etotal =-17964.318 grad(E)=19.777 E(BOND)=1256.087 E(ANGL)=811.298 | | E(DIHE)=2875.822 E(IMPR)=179.238 E(VDW )=1230.647 E(ELEC)=-24420.990 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=90.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15227.000 E(kin)=2605.016 temperature=152.973 | | Etotal =-17832.016 grad(E)=20.001 E(BOND)=1282.654 E(ANGL)=849.226 | | E(DIHE)=2866.043 E(IMPR)=181.994 E(VDW )=1224.141 E(ELEC)=-24333.791 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=88.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.335 E(kin)=24.325 temperature=1.428 | | Etotal =112.239 grad(E)=0.324 E(BOND)=31.168 E(ANGL)=33.550 | | E(DIHE)=5.617 E(IMPR)=9.958 E(VDW )=20.607 E(ELEC)=83.391 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.472 | | 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 779811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15469.297 E(kin)=2556.466 temperature=150.122 | | Etotal =-18025.764 grad(E)=19.636 E(BOND)=1290.550 E(ANGL)=814.687 | | E(DIHE)=2856.757 E(IMPR)=186.468 E(VDW )=1328.687 E(ELEC)=-24588.020 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.953 | | 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)=-15436.044 E(kin)=2562.868 temperature=150.498 | | Etotal =-17998.912 grad(E)=19.635 E(BOND)=1264.181 E(ANGL)=817.865 | | E(DIHE)=2868.991 E(IMPR)=175.108 E(VDW )=1289.776 E(ELEC)=-24507.405 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=83.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.601 E(kin)=17.040 temperature=1.001 | | Etotal =25.465 grad(E)=0.216 E(BOND)=27.295 E(ANGL)=12.498 | | E(DIHE)=4.843 E(IMPR)=6.502 E(VDW )=27.996 E(ELEC)=53.780 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15331.522 E(kin)=2583.942 temperature=151.736 | | Etotal =-17915.464 grad(E)=19.818 E(BOND)=1273.417 E(ANGL)=833.546 | | E(DIHE)=2867.517 E(IMPR)=178.551 E(VDW )=1256.959 E(ELEC)=-24420.598 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=86.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.124 E(kin)=29.751 temperature=1.747 | | Etotal =116.561 grad(E)=0.331 E(BOND)=30.717 E(ANGL)=29.779 | | E(DIHE)=5.448 E(IMPR)=9.087 E(VDW )=41.003 E(ELEC)=111.618 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15518.040 E(kin)=2566.873 temperature=150.733 | | Etotal =-18084.913 grad(E)=19.376 E(BOND)=1260.881 E(ANGL)=780.761 | | E(DIHE)=2859.073 E(IMPR)=176.269 E(VDW )=1327.511 E(ELEC)=-24583.166 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=86.637 | | 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)=-15492.416 E(kin)=2560.074 temperature=150.334 | | Etotal =-18052.490 grad(E)=19.576 E(BOND)=1259.947 E(ANGL)=808.626 | | E(DIHE)=2864.049 E(IMPR)=174.409 E(VDW )=1344.762 E(ELEC)=-24597.447 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=85.042 | | 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)=17.700 E(kin)=16.245 temperature=0.954 | | Etotal =24.239 grad(E)=0.178 E(BOND)=23.083 E(ANGL)=15.565 | | E(DIHE)=3.730 E(IMPR)=6.267 E(VDW )=22.930 E(ELEC)=28.608 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15385.153 E(kin)=2575.986 temperature=151.268 | | Etotal =-17961.139 grad(E)=19.737 E(BOND)=1268.927 E(ANGL)=825.239 | | E(DIHE)=2866.361 E(IMPR)=177.170 E(VDW )=1286.226 E(ELEC)=-24479.548 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=85.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.293 E(kin)=28.367 temperature=1.666 | | Etotal =115.871 grad(E)=0.311 E(BOND)=29.103 E(ANGL)=28.460 | | E(DIHE)=5.205 E(IMPR)=8.482 E(VDW )=54.857 E(ELEC)=124.614 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15509.448 E(kin)=2549.286 temperature=149.701 | | Etotal =-18058.734 grad(E)=19.527 E(BOND)=1274.008 E(ANGL)=819.149 | | E(DIHE)=2864.765 E(IMPR)=187.970 E(VDW )=1416.294 E(ELEC)=-24717.148 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=85.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15501.805 E(kin)=2553.370 temperature=149.940 | | Etotal =-18055.174 grad(E)=19.567 E(BOND)=1254.136 E(ANGL)=808.776 | | E(DIHE)=2862.822 E(IMPR)=180.106 E(VDW )=1345.984 E(ELEC)=-24602.340 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=85.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.165 E(kin)=14.410 temperature=0.846 | | Etotal =15.585 grad(E)=0.146 E(BOND)=25.622 E(ANGL)=15.192 | | E(DIHE)=3.686 E(IMPR)=7.311 E(VDW )=30.954 E(ELEC)=49.578 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15414.316 E(kin)=2570.332 temperature=150.936 | | Etotal =-17984.648 grad(E)=19.695 E(BOND)=1265.229 E(ANGL)=821.123 | | E(DIHE)=2865.477 E(IMPR)=177.904 E(VDW )=1301.166 E(ELEC)=-24510.246 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=85.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.469 E(kin)=27.410 temperature=1.610 | | Etotal =108.574 grad(E)=0.288 E(BOND)=28.989 E(ANGL)=26.758 | | E(DIHE)=5.105 E(IMPR)=8.303 E(VDW )=56.268 E(ELEC)=122.834 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.707 | | 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] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.02171 -0.01288 -0.01069 ang. mom. [amu A/ps] : 19320.38092 82623.43937 -13869.56478 kin. ener. [Kcal/mol] : 0.25648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15923.600 E(kin)=2098.312 temperature=123.218 | | Etotal =-18021.911 grad(E)=19.714 E(BOND)=1274.008 E(ANGL)=849.577 | | E(DIHE)=2864.765 E(IMPR)=194.364 E(VDW )=1416.294 E(ELEC)=-24717.148 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=85.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16355.866 E(kin)=2145.280 temperature=125.976 | | Etotal =-18501.146 grad(E)=18.113 E(BOND)=1173.549 E(ANGL)=730.179 | | E(DIHE)=2857.702 E(IMPR)=157.372 E(VDW )=1375.472 E(ELEC)=-24894.775 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=91.210 | | 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)=-16190.974 E(kin)=2182.120 temperature=128.140 | | Etotal =-18373.094 grad(E)=18.314 E(BOND)=1183.371 E(ANGL)=742.673 | | E(DIHE)=2857.554 E(IMPR)=167.935 E(VDW )=1364.492 E(ELEC)=-24785.787 | | E(HARM)=0.000 E(CDIH)=10.526 E(NCS )=0.000 E(NOE )=86.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.052 E(kin)=32.549 temperature=1.911 | | Etotal =121.723 grad(E)=0.409 E(BOND)=27.224 E(ANGL)=33.387 | | E(DIHE)=6.422 E(IMPR)=7.841 E(VDW )=24.371 E(ELEC)=66.122 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=7.191 | | 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 783885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16386.970 E(kin)=2132.223 temperature=125.210 | | Etotal =-18519.193 grad(E)=17.695 E(BOND)=1181.723 E(ANGL)=700.603 | | E(DIHE)=2866.253 E(IMPR)=157.703 E(VDW )=1440.431 E(ELEC)=-24962.171 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=87.900 | | 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)=-16379.281 E(kin)=2131.187 temperature=125.149 | | Etotal =-18510.469 grad(E)=17.952 E(BOND)=1164.355 E(ANGL)=717.215 | | E(DIHE)=2866.433 E(IMPR)=159.815 E(VDW )=1409.034 E(ELEC)=-24923.694 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=87.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.799 E(kin)=20.342 temperature=1.195 | | Etotal =21.297 grad(E)=0.267 E(BOND)=19.521 E(ANGL)=13.142 | | E(DIHE)=5.506 E(IMPR)=6.906 E(VDW )=27.088 E(ELEC)=34.341 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=5.031 | | 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)=-16285.128 E(kin)=2156.654 temperature=126.644 | | Etotal =-18441.782 grad(E)=18.133 E(BOND)=1173.863 E(ANGL)=729.944 | | E(DIHE)=2861.994 E(IMPR)=163.875 E(VDW )=1386.763 E(ELEC)=-24854.741 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=86.937 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.788 E(kin)=37.218 temperature=2.186 | | Etotal =111.144 grad(E)=0.390 E(BOND)=25.525 E(ANGL)=28.385 | | E(DIHE)=7.449 E(IMPR)=8.430 E(VDW )=34.057 E(ELEC)=86.777 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16478.210 E(kin)=2121.531 temperature=124.582 | | Etotal =-18599.741 grad(E)=17.721 E(BOND)=1160.025 E(ANGL)=676.014 | | E(DIHE)=2876.666 E(IMPR)=162.459 E(VDW )=1449.070 E(ELEC)=-25023.002 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=91.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16441.545 E(kin)=2140.002 temperature=125.666 | | Etotal =-18581.547 grad(E)=17.837 E(BOND)=1164.411 E(ANGL)=702.749 | | E(DIHE)=2870.711 E(IMPR)=154.695 E(VDW )=1436.994 E(ELEC)=-25004.185 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=85.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.919 E(kin)=20.201 temperature=1.186 | | Etotal =29.157 grad(E)=0.245 E(BOND)=16.935 E(ANGL)=16.085 | | E(DIHE)=4.568 E(IMPR)=5.880 E(VDW )=7.984 E(ELEC)=21.960 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16337.267 E(kin)=2151.103 temperature=126.318 | | Etotal =-18488.370 grad(E)=18.034 E(BOND)=1170.712 E(ANGL)=720.879 | | E(DIHE)=2864.899 E(IMPR)=160.815 E(VDW )=1403.507 E(ELEC)=-24904.555 | | E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=86.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.799 E(kin)=33.483 temperature=1.966 | | Etotal =113.401 grad(E)=0.375 E(BOND)=23.448 E(ANGL)=28.066 | | E(DIHE)=7.800 E(IMPR)=8.811 E(VDW )=36.813 E(ELEC)=100.717 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=5.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16422.410 E(kin)=2119.163 temperature=124.443 | | Etotal =-18541.573 grad(E)=17.931 E(BOND)=1191.013 E(ANGL)=760.711 | | E(DIHE)=2853.763 E(IMPR)=159.790 E(VDW )=1459.158 E(ELEC)=-25057.126 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=85.414 | | 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)=-16441.790 E(kin)=2121.822 temperature=124.599 | | Etotal =-18563.612 grad(E)=17.818 E(BOND)=1161.854 E(ANGL)=715.347 | | E(DIHE)=2863.871 E(IMPR)=157.271 E(VDW )=1428.671 E(ELEC)=-24985.928 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=87.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.172 E(kin)=14.939 temperature=0.877 | | Etotal =21.507 grad(E)=0.129 E(BOND)=20.028 E(ANGL)=17.454 | | E(DIHE)=7.582 E(IMPR)=6.732 E(VDW )=16.455 E(ELEC)=29.731 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16363.398 E(kin)=2143.783 temperature=125.888 | | Etotal =-18507.180 grad(E)=17.980 E(BOND)=1168.498 E(ANGL)=719.496 | | E(DIHE)=2864.642 E(IMPR)=159.929 E(VDW )=1409.798 E(ELEC)=-24924.899 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=86.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.572 E(kin)=32.517 temperature=1.910 | | Etotal =104.028 grad(E)=0.344 E(BOND)=22.964 E(ANGL)=25.936 | | E(DIHE)=7.759 E(IMPR)=8.480 E(VDW )=34.682 E(ELEC)=95.239 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.03043 -0.00864 0.00023 ang. mom. [amu A/ps] : -57970.36887 -71372.06911 48817.17041 kin. ener. [Kcal/mol] : 0.34149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16813.202 E(kin)=1702.823 temperature=99.994 | | Etotal =-18516.025 grad(E)=18.071 E(BOND)=1191.013 E(ANGL)=786.259 | | E(DIHE)=2853.763 E(IMPR)=159.790 E(VDW )=1459.158 E(ELEC)=-25057.126 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=85.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17317.269 E(kin)=1716.875 temperature=100.819 | | Etotal =-19034.144 grad(E)=15.984 E(BOND)=1077.877 E(ANGL)=620.442 | | E(DIHE)=2860.636 E(IMPR)=142.657 E(VDW )=1536.814 E(ELEC)=-25366.221 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=86.656 | | 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)=-17128.121 E(kin)=1764.081 temperature=103.591 | | Etotal =-18892.201 grad(E)=16.400 E(BOND)=1087.643 E(ANGL)=644.327 | | E(DIHE)=2861.030 E(IMPR)=143.477 E(VDW )=1468.410 E(ELEC)=-25192.597 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=87.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.474 E(kin)=34.657 temperature=2.035 | | Etotal =127.293 grad(E)=0.447 E(BOND)=25.892 E(ANGL)=35.324 | | E(DIHE)=2.397 E(IMPR)=4.960 E(VDW )=38.072 E(ELEC)=107.304 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17349.013 E(kin)=1704.402 temperature=100.087 | | Etotal =-19053.415 grad(E)=15.880 E(BOND)=1082.650 E(ANGL)=593.276 | | E(DIHE)=2864.433 E(IMPR)=140.114 E(VDW )=1527.405 E(ELEC)=-25355.320 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=84.590 | | 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)=-17341.900 E(kin)=1706.424 temperature=100.206 | | Etotal =-19048.324 grad(E)=15.921 E(BOND)=1067.661 E(ANGL)=613.173 | | E(DIHE)=2862.857 E(IMPR)=131.901 E(VDW )=1542.188 E(ELEC)=-25360.288 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=86.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.499 E(kin)=14.742 temperature=0.866 | | Etotal =14.900 grad(E)=0.217 E(BOND)=18.363 E(ANGL)=13.836 | | E(DIHE)=2.274 E(IMPR)=5.998 E(VDW )=14.330 E(ELEC)=23.147 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.590 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17235.010 E(kin)=1735.252 temperature=101.898 | | Etotal =-18970.262 grad(E)=16.161 E(BOND)=1077.652 E(ANGL)=628.750 | | E(DIHE)=2861.943 E(IMPR)=137.689 E(VDW )=1505.299 E(ELEC)=-25276.443 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=86.822 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.913 E(kin)=39.247 temperature=2.305 | | Etotal =119.609 grad(E)=0.425 E(BOND)=24.569 E(ANGL)=31.020 | | E(DIHE)=2.509 E(IMPR)=7.987 E(VDW )=46.779 E(ELEC)=114.258 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17352.989 E(kin)=1713.170 temperature=100.602 | | Etotal =-19066.159 grad(E)=15.726 E(BOND)=1047.516 E(ANGL)=591.438 | | E(DIHE)=2854.618 E(IMPR)=139.652 E(VDW )=1517.353 E(ELEC)=-25309.130 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=85.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17365.176 E(kin)=1703.325 temperature=100.024 | | Etotal =-19068.502 grad(E)=15.881 E(BOND)=1058.510 E(ANGL)=613.403 | | E(DIHE)=2854.894 E(IMPR)=134.754 E(VDW )=1525.853 E(ELEC)=-25351.950 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=87.170 | | 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)=9.513 E(kin)=13.405 temperature=0.787 | | Etotal =15.213 grad(E)=0.133 E(BOND)=17.898 E(ANGL)=10.637 | | E(DIHE)=3.744 E(IMPR)=4.353 E(VDW )=4.939 E(ELEC)=21.701 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.419 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17278.399 E(kin)=1724.610 temperature=101.273 | | Etotal =-19003.009 grad(E)=16.067 E(BOND)=1071.271 E(ANGL)=623.634 | | E(DIHE)=2859.594 E(IMPR)=136.710 E(VDW )=1512.151 E(ELEC)=-25301.612 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=86.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.493 E(kin)=36.239 temperature=2.128 | | Etotal =108.441 grad(E)=0.379 E(BOND)=24.303 E(ANGL)=27.047 | | E(DIHE)=4.462 E(IMPR)=7.124 E(VDW )=39.508 E(ELEC)=100.634 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17355.256 E(kin)=1715.926 temperature=100.764 | | Etotal =-19071.182 grad(E)=15.870 E(BOND)=1060.850 E(ANGL)=627.643 | | E(DIHE)=2853.333 E(IMPR)=138.745 E(VDW )=1482.216 E(ELEC)=-25326.982 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=84.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17341.988 E(kin)=1703.671 temperature=100.044 | | Etotal =-19045.659 grad(E)=15.926 E(BOND)=1061.628 E(ANGL)=628.897 | | E(DIHE)=2852.058 E(IMPR)=141.474 E(VDW )=1473.514 E(ELEC)=-25295.841 | | E(HARM)=0.000 E(CDIH)=8.818 E(NCS )=0.000 E(NOE )=83.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.199 E(kin)=11.338 temperature=0.666 | | Etotal =13.636 grad(E)=0.080 E(BOND)=18.462 E(ANGL)=14.983 | | E(DIHE)=3.573 E(IMPR)=3.058 E(VDW )=18.534 E(ELEC)=26.817 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=1.670 | | 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)=-17294.296 E(kin)=1719.375 temperature=100.966 | | Etotal =-19013.671 grad(E)=16.032 E(BOND)=1068.861 E(ANGL)=624.950 | | E(DIHE)=2857.710 E(IMPR)=137.901 E(VDW )=1502.491 E(ELEC)=-25300.169 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=86.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.127 E(kin)=33.156 temperature=1.947 | | Etotal =95.954 grad(E)=0.336 E(BOND)=23.358 E(ANGL)=24.698 | | E(DIHE)=5.364 E(IMPR)=6.683 E(VDW )=39.197 E(ELEC)=88.213 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.107 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.01669 0.01734 -0.00589 ang. mom. [amu A/ps] : 21893.89082 -95517.12304 -12779.34886 kin. ener. [Kcal/mol] : 0.20953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17784.165 E(kin)=1287.017 temperature=75.577 | | Etotal =-19071.182 grad(E)=15.870 E(BOND)=1060.850 E(ANGL)=627.643 | | E(DIHE)=2853.333 E(IMPR)=138.745 E(VDW )=1482.216 E(ELEC)=-25326.982 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=84.396 | | 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 789331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18232.028 E(kin)=1308.006 temperature=76.809 | | Etotal =-19540.034 grad(E)=13.845 E(BOND)=970.381 E(ANGL)=521.049 | | E(DIHE)=2848.037 E(IMPR)=115.998 E(VDW )=1522.026 E(ELEC)=-25610.833 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=84.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18057.102 E(kin)=1331.831 temperature=78.208 | | Etotal =-19388.933 grad(E)=14.377 E(BOND)=983.909 E(ANGL)=562.095 | | E(DIHE)=2849.509 E(IMPR)=124.597 E(VDW )=1463.315 E(ELEC)=-25463.489 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=83.320 | | 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 50 steps ----------------------- | E(kin)+E(total)=134.923 E(kin)=26.771 temperature=1.572 | | Etotal =115.369 grad(E)=0.407 E(BOND)=20.836 E(ANGL)=28.265 | | E(DIHE)=2.465 E(IMPR)=4.764 E(VDW )=23.806 E(ELEC)=78.181 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18305.244 E(kin)=1281.985 temperature=75.281 | | Etotal =-19587.229 grad(E)=13.653 E(BOND)=974.509 E(ANGL)=516.457 | | E(DIHE)=2854.860 E(IMPR)=110.719 E(VDW )=1591.782 E(ELEC)=-25731.120 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=85.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18276.577 E(kin)=1285.369 temperature=75.480 | | Etotal =-19561.946 grad(E)=13.820 E(BOND)=959.600 E(ANGL)=518.230 | | E(DIHE)=2850.348 E(IMPR)=116.612 E(VDW )=1580.516 E(ELEC)=-25679.080 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=84.298 | | 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)=21.121 E(kin)=10.268 temperature=0.603 | | Etotal =21.111 grad(E)=0.164 E(BOND)=12.906 E(ANGL)=7.863 | | E(DIHE)=2.357 E(IMPR)=3.641 E(VDW )=17.703 E(ELEC)=35.354 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18166.839 E(kin)=1308.600 temperature=76.844 | | Etotal =-19475.439 grad(E)=14.099 E(BOND)=971.755 E(ANGL)=540.163 | | E(DIHE)=2849.928 E(IMPR)=120.604 E(VDW )=1521.915 E(ELEC)=-25571.284 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=83.809 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.176 E(kin)=30.834 temperature=1.811 | | Etotal =119.838 grad(E)=0.417 E(BOND)=21.168 E(ANGL)=30.189 | | E(DIHE)=2.448 E(IMPR)=5.823 E(VDW )=62.242 E(ELEC)=123.697 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18301.290 E(kin)=1277.869 temperature=75.040 | | Etotal =-19579.159 grad(E)=13.740 E(BOND)=946.604 E(ANGL)=517.374 | | E(DIHE)=2857.310 E(IMPR)=112.493 E(VDW )=1573.944 E(ELEC)=-25683.802 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=90.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18306.273 E(kin)=1276.781 temperature=74.976 | | Etotal =-19583.053 grad(E)=13.724 E(BOND)=955.228 E(ANGL)=521.986 | | E(DIHE)=2852.912 E(IMPR)=112.059 E(VDW )=1577.382 E(ELEC)=-25696.445 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=86.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.285 E(kin)=8.195 temperature=0.481 | | Etotal =8.188 grad(E)=0.099 E(BOND)=12.013 E(ANGL)=6.383 | | E(DIHE)=2.277 E(IMPR)=4.153 E(VDW )=6.060 E(ELEC)=10.896 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18213.317 E(kin)=1297.993 temperature=76.221 | | Etotal =-19511.311 grad(E)=13.974 E(BOND)=966.246 E(ANGL)=534.104 | | E(DIHE)=2850.923 E(IMPR)=117.756 E(VDW )=1540.404 E(ELEC)=-25613.005 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=84.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.261 E(kin)=29.685 temperature=1.743 | | Etotal =110.318 grad(E)=0.388 E(BOND)=20.187 E(ANGL)=26.355 | | E(DIHE)=2.775 E(IMPR)=6.677 E(VDW )=57.260 E(ELEC)=117.138 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18267.907 E(kin)=1272.612 temperature=74.731 | | Etotal =-19540.519 grad(E)=13.955 E(BOND)=964.776 E(ANGL)=543.403 | | E(DIHE)=2857.448 E(IMPR)=111.993 E(VDW )=1535.202 E(ELEC)=-25640.308 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=81.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18286.425 E(kin)=1273.167 temperature=74.764 | | Etotal =-19559.593 grad(E)=13.780 E(BOND)=956.690 E(ANGL)=528.181 | | E(DIHE)=2861.029 E(IMPR)=110.735 E(VDW )=1549.446 E(ELEC)=-25654.471 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=82.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.671 E(kin)=5.929 temperature=0.348 | | Etotal =10.753 grad(E)=0.102 E(BOND)=11.620 E(ANGL)=9.743 | | E(DIHE)=2.597 E(IMPR)=3.815 E(VDW )=13.075 E(ELEC)=19.481 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18231.594 E(kin)=1291.787 temperature=75.857 | | Etotal =-19523.381 grad(E)=13.925 E(BOND)=963.857 E(ANGL)=532.623 | | E(DIHE)=2853.449 E(IMPR)=116.001 E(VDW )=1542.665 E(ELEC)=-25623.371 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=83.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.255 E(kin)=28.022 temperature=1.646 | | Etotal =97.946 grad(E)=0.350 E(BOND)=18.882 E(ANGL)=23.479 | | E(DIHE)=5.158 E(IMPR)=6.806 E(VDW )=50.170 E(ELEC)=103.481 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.00773 0.01044 0.00211 ang. mom. [amu A/ps] : 7983.92408 -34029.30153 -18986.59466 kin. ener. [Kcal/mol] : 0.05914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18688.053 E(kin)=852.465 temperature=50.059 | | Etotal =-19540.519 grad(E)=13.955 E(BOND)=964.776 E(ANGL)=543.403 | | E(DIHE)=2857.448 E(IMPR)=111.993 E(VDW )=1535.202 E(ELEC)=-25640.308 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=81.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19158.957 E(kin)=870.956 temperature=51.145 | | Etotal =-20029.913 grad(E)=11.433 E(BOND)=845.789 E(ANGL)=432.767 | | E(DIHE)=2853.030 E(IMPR)=93.821 E(VDW )=1616.830 E(ELEC)=-25962.860 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=83.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18988.127 E(kin)=908.873 temperature=53.371 | | Etotal =-19897.000 grad(E)=11.948 E(BOND)=876.406 E(ANGL)=455.221 | | E(DIHE)=2854.528 E(IMPR)=96.162 E(VDW )=1552.420 E(ELEC)=-25821.961 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=83.759 | | 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)=144.424 E(kin)=33.412 temperature=1.962 | | Etotal =118.586 grad(E)=0.536 E(BOND)=21.606 E(ANGL)=21.707 | | E(DIHE)=2.388 E(IMPR)=6.302 E(VDW )=34.974 E(ELEC)=105.841 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=2.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19215.580 E(kin)=853.988 temperature=50.148 | | Etotal =-20069.568 grad(E)=11.175 E(BOND)=864.416 E(ANGL)=425.682 | | E(DIHE)=2846.261 E(IMPR)=89.453 E(VDW )=1661.888 E(ELEC)=-26045.891 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=80.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19188.111 E(kin)=857.774 temperature=50.371 | | Etotal =-20045.885 grad(E)=11.329 E(BOND)=857.977 E(ANGL)=430.868 | | E(DIHE)=2846.308 E(IMPR)=93.092 E(VDW )=1654.292 E(ELEC)=-26016.902 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=82.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.174 E(kin)=12.099 temperature=0.710 | | Etotal =19.244 grad(E)=0.200 E(BOND)=10.851 E(ANGL)=7.448 | | E(DIHE)=2.619 E(IMPR)=3.266 E(VDW )=12.430 E(ELEC)=25.131 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=1.777 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19088.119 E(kin)=883.324 temperature=51.871 | | Etotal =-19971.443 grad(E)=11.638 E(BOND)=867.192 E(ANGL)=443.044 | | E(DIHE)=2850.418 E(IMPR)=94.627 E(VDW )=1603.356 E(ELEC)=-25919.431 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=83.097 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.327 E(kin)=35.835 temperature=2.104 | | Etotal =112.952 grad(E)=0.510 E(BOND)=19.421 E(ANGL)=20.288 | | E(DIHE)=4.814 E(IMPR)=5.249 E(VDW )=57.300 E(ELEC)=124.167 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19199.022 E(kin)=850.441 temperature=49.940 | | Etotal =-20049.463 grad(E)=11.266 E(BOND)=854.954 E(ANGL)=428.916 | | E(DIHE)=2847.614 E(IMPR)=94.346 E(VDW )=1642.462 E(ELEC)=-26004.820 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=80.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19215.308 E(kin)=849.482 temperature=49.884 | | Etotal =-20064.790 grad(E)=11.249 E(BOND)=855.329 E(ANGL)=425.315 | | E(DIHE)=2845.702 E(IMPR)=93.990 E(VDW )=1666.638 E(ELEC)=-26040.670 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=82.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.382 E(kin)=9.170 temperature=0.538 | | Etotal =12.577 grad(E)=0.105 E(BOND)=9.297 E(ANGL)=4.693 | | E(DIHE)=2.087 E(IMPR)=2.832 E(VDW )=9.669 E(ELEC)=12.457 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19130.515 E(kin)=872.043 temperature=51.209 | | Etotal =-20002.558 grad(E)=11.508 E(BOND)=863.237 E(ANGL)=437.135 | | E(DIHE)=2848.846 E(IMPR)=94.415 E(VDW )=1624.450 E(ELEC)=-25959.844 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=82.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.560 E(kin)=33.744 temperature=1.982 | | Etotal =102.443 grad(E)=0.459 E(BOND)=17.650 E(ANGL)=18.751 | | E(DIHE)=4.674 E(IMPR)=4.597 E(VDW )=55.767 E(ELEC)=116.604 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19179.865 E(kin)=843.638 temperature=49.541 | | Etotal =-20023.503 grad(E)=11.488 E(BOND)=866.884 E(ANGL)=445.129 | | E(DIHE)=2842.840 E(IMPR)=98.388 E(VDW )=1581.711 E(ELEC)=-25948.020 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=83.272 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19191.678 E(kin)=849.169 temperature=49.865 | | Etotal =-20040.846 grad(E)=11.317 E(BOND)=856.044 E(ANGL)=437.602 | | E(DIHE)=2844.370 E(IMPR)=95.028 E(VDW )=1585.059 E(ELEC)=-25947.551 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=81.788 | | 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)=6.286 E(kin)=6.069 temperature=0.356 | | Etotal =9.123 grad(E)=0.098 E(BOND)=8.976 E(ANGL)=7.625 | | E(DIHE)=2.134 E(IMPR)=1.844 E(VDW )=23.148 E(ELEC)=23.108 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19145.806 E(kin)=866.325 temperature=50.873 | | Etotal =-20012.130 grad(E)=11.461 E(BOND)=861.439 E(ANGL)=437.251 | | E(DIHE)=2847.727 E(IMPR)=94.568 E(VDW )=1614.602 E(ELEC)=-25956.771 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=82.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.014 E(kin)=31.005 temperature=1.821 | | Etotal =90.369 grad(E)=0.409 E(BOND)=16.233 E(ANGL)=16.682 | | E(DIHE)=4.613 E(IMPR)=4.095 E(VDW )=52.511 E(ELEC)=101.780 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.597 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> angle (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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 PARRDR> !VAL: stereo CB PARRDR> improper (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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 PARRDR> !THR: stereo CB PARRDR> improper (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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 PARRDR> !ILE: chirality CB PARRDR> improper (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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : -0.00609 0.00324 -0.00220 ang. mom. [amu A/ps] : 81451.85299 22556.42745 18960.64875 kin. ener. [Kcal/mol] : 0.01789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19594.249 E(kin)=429.255 temperature=25.207 | | Etotal =-20023.503 grad(E)=11.488 E(BOND)=866.884 E(ANGL)=445.129 | | E(DIHE)=2842.840 E(IMPR)=98.388 E(VDW )=1581.711 E(ELEC)=-25948.020 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=83.272 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20050.684 E(kin)=443.610 temperature=26.050 | | Etotal =-20494.294 grad(E)=7.939 E(BOND)=761.413 E(ANGL)=334.107 | | E(DIHE)=2839.075 E(IMPR)=71.861 E(VDW )=1641.087 E(ELEC)=-26224.989 | | E(HARM)=0.000 E(CDIH)=5.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19888.800 E(kin)=481.181 temperature=28.256 | | Etotal =-20369.981 grad(E)=8.699 E(BOND)=770.257 E(ANGL)=361.303 | | E(DIHE)=2840.554 E(IMPR)=77.222 E(VDW )=1572.731 E(ELEC)=-26078.834 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=81.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.225 E(kin)=32.314 temperature=1.898 | | Etotal =111.490 grad(E)=0.706 E(BOND)=19.398 E(ANGL)=24.189 | | E(DIHE)=2.100 E(IMPR)=4.709 E(VDW )=28.443 E(ELEC)=83.492 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=2.685 | | 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 794632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20114.840 E(kin)=432.319 temperature=25.387 | | Etotal =-20547.159 grad(E)=7.614 E(BOND)=766.008 E(ANGL)=325.225 | | E(DIHE)=2841.971 E(IMPR)=69.166 E(VDW )=1717.595 E(ELEC)=-26352.874 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=79.141 | | 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)=-20086.144 E(kin)=433.239 temperature=25.441 | | Etotal =-20519.383 grad(E)=7.866 E(BOND)=754.441 E(ANGL)=332.798 | | E(DIHE)=2840.623 E(IMPR)=71.738 E(VDW )=1698.378 E(ELEC)=-26303.033 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=79.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.398 E(kin)=7.089 temperature=0.416 | | Etotal =18.873 grad(E)=0.222 E(BOND)=10.120 E(ANGL)=5.496 | | E(DIHE)=1.389 E(IMPR)=2.031 E(VDW )=19.980 E(ELEC)=36.707 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=1.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19987.472 E(kin)=457.210 temperature=26.849 | | Etotal =-20444.682 grad(E)=8.282 E(BOND)=762.349 E(ANGL)=347.051 | | E(DIHE)=2840.588 E(IMPR)=74.480 E(VDW )=1635.555 E(ELEC)=-26190.934 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=80.487 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.494 E(kin)=33.494 temperature=1.967 | | Etotal =109.423 grad(E)=0.668 E(BOND)=17.375 E(ANGL)=22.601 | | E(DIHE)=1.781 E(IMPR)=4.546 E(VDW )=67.460 E(ELEC)=129.327 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=2.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20107.620 E(kin)=432.608 temperature=25.404 | | Etotal =-20540.228 grad(E)=7.641 E(BOND)=746.321 E(ANGL)=331.231 | | E(DIHE)=2847.323 E(IMPR)=69.647 E(VDW )=1714.580 E(ELEC)=-26333.738 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=78.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20115.103 E(kin)=424.883 temperature=24.950 | | Etotal =-20539.986 grad(E)=7.736 E(BOND)=750.735 E(ANGL)=330.637 | | E(DIHE)=2843.427 E(IMPR)=70.318 E(VDW )=1714.719 E(ELEC)=-26335.092 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=80.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.729 E(kin)=5.813 temperature=0.341 | | Etotal =7.675 grad(E)=0.145 E(BOND)=8.546 E(ANGL)=4.000 | | E(DIHE)=2.238 E(IMPR)=1.688 E(VDW )=2.994 E(ELEC)=9.255 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.408 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20030.016 E(kin)=446.434 temperature=26.216 | | Etotal =-20476.450 grad(E)=8.100 E(BOND)=758.477 E(ANGL)=341.579 | | E(DIHE)=2841.534 E(IMPR)=73.093 E(VDW )=1661.943 E(ELEC)=-26238.986 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=80.360 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.840 E(kin)=31.486 temperature=1.849 | | Etotal =100.101 grad(E)=0.609 E(BOND)=15.987 E(ANGL)=20.143 | | E(DIHE)=2.361 E(IMPR)=4.310 E(VDW )=66.555 E(ELEC)=125.686 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20077.099 E(kin)=410.557 temperature=24.109 | | Etotal =-20487.656 grad(E)=8.093 E(BOND)=767.291 E(ANGL)=341.199 | | E(DIHE)=2843.918 E(IMPR)=71.966 E(VDW )=1661.175 E(ELEC)=-26260.421 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=82.366 | | 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)=-20099.335 E(kin)=421.629 temperature=24.759 | | Etotal =-20520.965 grad(E)=7.806 E(BOND)=752.376 E(ANGL)=335.755 | | E(DIHE)=2845.492 E(IMPR)=70.100 E(VDW )=1677.759 E(ELEC)=-26288.910 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=81.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.939 E(kin)=5.169 temperature=0.304 | | Etotal =13.419 grad(E)=0.096 E(BOND)=9.338 E(ANGL)=4.005 | | E(DIHE)=1.486 E(IMPR)=1.689 E(VDW )=18.510 E(ELEC)=27.104 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=1.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20047.346 E(kin)=440.233 temperature=25.852 | | Etotal =-20487.579 grad(E)=8.027 E(BOND)=756.952 E(ANGL)=340.123 | | E(DIHE)=2842.524 E(IMPR)=72.344 E(VDW )=1665.897 E(ELEC)=-26251.467 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=80.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.652 E(kin)=29.421 temperature=1.728 | | Etotal =89.060 grad(E)=0.545 E(BOND)=14.848 E(ANGL)=17.739 | | E(DIHE)=2.769 E(IMPR)=4.041 E(VDW )=58.777 E(ELEC)=111.798 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.941 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23407 -25.06769 25.69335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20487.656 grad(E)=8.093 E(BOND)=767.291 E(ANGL)=341.199 | | E(DIHE)=2843.918 E(IMPR)=71.966 E(VDW )=1661.175 E(ELEC)=-26260.421 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=82.366 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20495.626 grad(E)=7.847 E(BOND)=763.532 E(ANGL)=337.999 | | E(DIHE)=2843.900 E(IMPR)=71.221 E(VDW )=1661.084 E(ELEC)=-26260.529 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=82.343 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20556.231 grad(E)=5.780 E(BOND)=734.085 E(ANGL)=314.185 | | E(DIHE)=2843.789 E(IMPR)=66.097 E(VDW )=1660.343 E(ELEC)=-26261.507 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=82.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20620.113 grad(E)=4.401 E(BOND)=694.839 E(ANGL)=294.041 | | E(DIHE)=2843.897 E(IMPR)=65.830 E(VDW )=1659.096 E(ELEC)=-26264.007 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=81.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20646.264 grad(E)=6.085 E(BOND)=671.324 E(ANGL)=285.953 | | E(DIHE)=2843.882 E(IMPR)=73.708 E(VDW )=1656.802 E(ELEC)=-26263.902 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=81.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20649.505 grad(E)=4.438 E(BOND)=675.356 E(ANGL)=287.411 | | E(DIHE)=2843.855 E(IMPR)=64.460 E(VDW )=1657.334 E(ELEC)=-26263.926 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=81.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20682.826 grad(E)=2.501 E(BOND)=660.953 E(ANGL)=278.486 | | E(DIHE)=2843.723 E(IMPR)=57.339 E(VDW )=1654.643 E(ELEC)=-26263.837 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=81.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-20683.428 grad(E)=2.803 E(BOND)=660.529 E(ANGL)=277.887 | | E(DIHE)=2843.722 E(IMPR)=58.117 E(VDW )=1654.271 E(ELEC)=-26263.826 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=81.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20698.270 grad(E)=2.340 E(BOND)=656.081 E(ANGL)=274.380 | | E(DIHE)=2843.611 E(IMPR)=55.606 E(VDW )=1652.252 E(ELEC)=-26265.534 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=80.876 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20698.409 grad(E)=2.573 E(BOND)=655.873 E(ANGL)=274.189 | | E(DIHE)=2843.612 E(IMPR)=56.303 E(VDW )=1652.047 E(ELEC)=-26265.717 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=80.859 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20711.039 grad(E)=3.204 E(BOND)=651.425 E(ANGL)=270.430 | | E(DIHE)=2843.578 E(IMPR)=58.212 E(VDW )=1649.865 E(ELEC)=-26269.300 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=80.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20711.039 grad(E)=3.207 E(BOND)=651.423 E(ANGL)=270.428 | | E(DIHE)=2843.578 E(IMPR)=58.221 E(VDW )=1649.863 E(ELEC)=-26269.303 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=80.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20728.062 grad(E)=1.844 E(BOND)=649.281 E(ANGL)=267.519 | | E(DIHE)=2843.517 E(IMPR)=53.839 E(VDW )=1647.731 E(ELEC)=-26274.339 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=80.424 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20730.400 grad(E)=2.252 E(BOND)=650.065 E(ANGL)=267.220 | | E(DIHE)=2843.543 E(IMPR)=54.810 E(VDW )=1646.741 E(ELEC)=-26277.009 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=80.325 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-20743.892 grad(E)=1.718 E(BOND)=648.599 E(ANGL)=264.087 | | E(DIHE)=2843.565 E(IMPR)=53.656 E(VDW )=1645.375 E(ELEC)=-26283.413 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=80.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-20746.675 grad(E)=2.461 E(BOND)=649.883 E(ANGL)=263.292 | | E(DIHE)=2843.622 E(IMPR)=55.477 E(VDW )=1644.587 E(ELEC)=-26287.904 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=79.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20761.403 grad(E)=3.151 E(BOND)=652.529 E(ANGL)=259.899 | | E(DIHE)=2843.508 E(IMPR)=57.287 E(VDW )=1643.147 E(ELEC)=-26301.991 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=79.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20761.537 grad(E)=2.870 E(BOND)=652.034 E(ANGL)=259.985 | | E(DIHE)=2843.511 E(IMPR)=56.252 E(VDW )=1643.232 E(ELEC)=-26300.774 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=79.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20777.314 grad(E)=2.340 E(BOND)=654.161 E(ANGL)=258.496 | | E(DIHE)=2843.449 E(IMPR)=55.157 E(VDW )=1642.599 E(ELEC)=-26315.192 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=79.693 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20777.373 grad(E)=2.486 E(BOND)=654.519 E(ANGL)=258.580 | | E(DIHE)=2843.449 E(IMPR)=55.607 E(VDW )=1642.590 E(ELEC)=-26316.134 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=79.691 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20789.690 grad(E)=2.306 E(BOND)=655.968 E(ANGL)=258.007 | | E(DIHE)=2843.546 E(IMPR)=54.649 E(VDW )=1642.409 E(ELEC)=-26328.255 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=79.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20789.706 grad(E)=2.392 E(BOND)=656.141 E(ANGL)=258.041 | | E(DIHE)=2843.553 E(IMPR)=54.874 E(VDW )=1642.415 E(ELEC)=-26328.717 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=79.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20796.954 grad(E)=2.623 E(BOND)=659.275 E(ANGL)=257.587 | | E(DIHE)=2843.252 E(IMPR)=56.171 E(VDW )=1642.539 E(ELEC)=-26339.817 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20798.069 grad(E)=1.813 E(BOND)=657.740 E(ANGL)=257.354 | | E(DIHE)=2843.322 E(IMPR)=53.933 E(VDW )=1642.435 E(ELEC)=-26336.854 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=79.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20804.246 grad(E)=1.345 E(BOND)=657.665 E(ANGL)=256.587 | | E(DIHE)=2843.233 E(IMPR)=52.699 E(VDW )=1642.493 E(ELEC)=-26340.746 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=79.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20804.792 grad(E)=1.736 E(BOND)=658.133 E(ANGL)=256.568 | | E(DIHE)=2843.210 E(IMPR)=53.272 E(VDW )=1642.558 E(ELEC)=-26342.296 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20810.420 grad(E)=2.327 E(BOND)=657.214 E(ANGL)=255.762 | | E(DIHE)=2843.309 E(IMPR)=53.892 E(VDW )=1642.817 E(ELEC)=-26346.833 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=79.209 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20810.463 grad(E)=2.136 E(BOND)=657.208 E(ANGL)=255.777 | | E(DIHE)=2843.300 E(IMPR)=53.494 E(VDW )=1642.787 E(ELEC)=-26346.470 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=79.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.382 grad(E)=1.347 E(BOND)=655.651 E(ANGL)=255.427 | | E(DIHE)=2843.303 E(IMPR)=51.487 E(VDW )=1643.242 E(ELEC)=-26350.762 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=79.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20819.860 grad(E)=1.733 E(BOND)=655.585 E(ANGL)=255.906 | | E(DIHE)=2843.334 E(IMPR)=52.008 E(VDW )=1643.679 E(ELEC)=-26353.576 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=78.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20828.232 grad(E)=1.099 E(BOND)=652.734 E(ANGL)=256.102 | | E(DIHE)=2843.225 E(IMPR)=50.656 E(VDW )=1644.401 E(ELEC)=-26358.721 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=78.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20829.425 grad(E)=1.411 E(BOND)=652.454 E(ANGL)=256.893 | | E(DIHE)=2843.193 E(IMPR)=51.109 E(VDW )=1644.935 E(ELEC)=-26361.527 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=79.016 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20834.598 grad(E)=1.931 E(BOND)=651.124 E(ANGL)=257.055 | | E(DIHE)=2842.919 E(IMPR)=51.240 E(VDW )=1645.575 E(ELEC)=-26366.177 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=79.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20834.782 grad(E)=1.614 E(BOND)=651.038 E(ANGL)=256.869 | | E(DIHE)=2842.955 E(IMPR)=50.729 E(VDW )=1645.450 E(ELEC)=-26365.451 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=79.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20838.417 grad(E)=2.129 E(BOND)=650.962 E(ANGL)=256.111 | | E(DIHE)=2842.850 E(IMPR)=51.904 E(VDW )=1646.006 E(ELEC)=-26370.028 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=79.320 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20838.837 grad(E)=1.563 E(BOND)=650.781 E(ANGL)=256.141 | | E(DIHE)=2842.871 E(IMPR)=50.708 E(VDW )=1645.845 E(ELEC)=-26368.917 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=79.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20844.586 grad(E)=1.116 E(BOND)=650.722 E(ANGL)=254.543 | | E(DIHE)=2842.807 E(IMPR)=50.132 E(VDW )=1646.281 E(ELEC)=-26372.962 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=79.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20846.559 grad(E)=1.597 E(BOND)=651.867 E(ANGL)=253.743 | | E(DIHE)=2842.779 E(IMPR)=51.115 E(VDW )=1646.888 E(ELEC)=-26377.076 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=79.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20849.996 grad(E)=2.966 E(BOND)=654.201 E(ANGL)=253.612 | | E(DIHE)=2842.616 E(IMPR)=54.283 E(VDW )=1648.563 E(ELEC)=-26387.668 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=79.614 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20851.526 grad(E)=1.821 E(BOND)=652.898 E(ANGL)=253.309 | | E(DIHE)=2842.647 E(IMPR)=51.359 E(VDW )=1647.887 E(ELEC)=-26383.900 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=79.536 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20856.311 grad(E)=1.535 E(BOND)=654.513 E(ANGL)=253.703 | | E(DIHE)=2842.536 E(IMPR)=50.907 E(VDW )=1649.079 E(ELEC)=-26391.479 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=79.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20856.317 grad(E)=1.480 E(BOND)=654.419 E(ANGL)=253.665 | | E(DIHE)=2842.539 E(IMPR)=50.816 E(VDW )=1649.031 E(ELEC)=-26391.210 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=79.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20860.910 grad(E)=0.978 E(BOND)=654.716 E(ANGL)=253.525 | | E(DIHE)=2842.360 E(IMPR)=49.927 E(VDW )=1649.842 E(ELEC)=-26395.727 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=79.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20862.056 grad(E)=1.303 E(BOND)=655.673 E(ANGL)=253.874 | | E(DIHE)=2842.254 E(IMPR)=50.426 E(VDW )=1650.590 E(ELEC)=-26399.362 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=79.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20866.981 grad(E)=1.292 E(BOND)=656.250 E(ANGL)=252.785 | | E(DIHE)=2841.983 E(IMPR)=50.390 E(VDW )=1652.045 E(ELEC)=-26404.747 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=79.687 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20867.040 grad(E)=1.440 E(BOND)=656.484 E(ANGL)=252.755 | | E(DIHE)=2841.954 E(IMPR)=50.625 E(VDW )=1652.240 E(ELEC)=-26405.398 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=79.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-20868.501 grad(E)=2.448 E(BOND)=658.025 E(ANGL)=252.298 | | E(DIHE)=2841.805 E(IMPR)=52.948 E(VDW )=1654.317 E(ELEC)=-26411.881 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=79.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-20869.960 grad(E)=1.305 E(BOND)=657.078 E(ANGL)=252.286 | | E(DIHE)=2841.859 E(IMPR)=50.499 E(VDW )=1653.415 E(ELEC)=-26409.204 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=79.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20873.344 grad(E)=0.863 E(BOND)=657.164 E(ANGL)=251.858 | | E(DIHE)=2841.723 E(IMPR)=50.144 E(VDW )=1654.429 E(ELEC)=-26412.674 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=79.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20874.019 grad(E)=1.148 E(BOND)=657.745 E(ANGL)=251.901 | | E(DIHE)=2841.645 E(IMPR)=50.584 E(VDW )=1655.178 E(ELEC)=-26415.055 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=79.435 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20877.545 grad(E)=1.327 E(BOND)=657.082 E(ANGL)=251.177 | | E(DIHE)=2841.482 E(IMPR)=51.135 E(VDW )=1656.716 E(ELEC)=-26419.174 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=79.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20877.600 grad(E)=1.505 E(BOND)=657.087 E(ANGL)=251.143 | | E(DIHE)=2841.463 E(IMPR)=51.462 E(VDW )=1656.946 E(ELEC)=-26419.755 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=79.419 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20880.675 grad(E)=1.464 E(BOND)=656.277 E(ANGL)=250.846 | | E(DIHE)=2841.386 E(IMPR)=51.364 E(VDW )=1658.919 E(ELEC)=-26423.605 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=79.439 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-20880.738 grad(E)=1.269 E(BOND)=656.294 E(ANGL)=250.825 | | E(DIHE)=2841.393 E(IMPR)=51.094 E(VDW )=1658.664 E(ELEC)=-26423.129 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=79.435 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20883.749 grad(E)=0.853 E(BOND)=654.989 E(ANGL)=250.493 | | E(DIHE)=2841.336 E(IMPR)=50.387 E(VDW )=1659.972 E(ELEC)=-26424.912 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=79.441 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-20884.174 grad(E)=1.120 E(BOND)=654.586 E(ANGL)=250.514 | | E(DIHE)=2841.320 E(IMPR)=50.628 E(VDW )=1660.714 E(ELEC)=-26425.873 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=79.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20886.732 grad(E)=1.128 E(BOND)=653.433 E(ANGL)=250.101 | | E(DIHE)=2841.220 E(IMPR)=50.400 E(VDW )=1662.615 E(ELEC)=-26428.461 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=79.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20886.736 grad(E)=1.081 E(BOND)=653.455 E(ANGL)=250.102 | | E(DIHE)=2841.224 E(IMPR)=50.346 E(VDW )=1662.535 E(ELEC)=-26428.356 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=79.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20889.230 grad(E)=0.908 E(BOND)=653.233 E(ANGL)=249.826 | | E(DIHE)=2841.263 E(IMPR)=49.895 E(VDW )=1664.422 E(ELEC)=-26431.923 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=79.440 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-20889.234 grad(E)=0.947 E(BOND)=653.250 E(ANGL)=249.831 | | E(DIHE)=2841.266 E(IMPR)=49.932 E(VDW )=1664.508 E(ELEC)=-26432.081 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=79.440 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20891.763 grad(E)=0.819 E(BOND)=653.635 E(ANGL)=249.889 | | E(DIHE)=2841.181 E(IMPR)=49.722 E(VDW )=1666.064 E(ELEC)=-26436.202 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=79.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-20892.055 grad(E)=1.121 E(BOND)=654.082 E(ANGL)=250.092 | | E(DIHE)=2841.149 E(IMPR)=50.036 E(VDW )=1666.827 E(ELEC)=-26438.152 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=79.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-20893.540 grad(E)=1.753 E(BOND)=655.092 E(ANGL)=250.102 | | E(DIHE)=2841.057 E(IMPR)=51.249 E(VDW )=1669.205 E(ELEC)=-26443.880 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=79.323 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20893.969 grad(E)=1.134 E(BOND)=654.637 E(ANGL)=250.009 | | E(DIHE)=2841.083 E(IMPR)=50.208 E(VDW )=1668.422 E(ELEC)=-26442.042 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=79.343 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20896.442 grad(E)=0.743 E(BOND)=654.845 E(ANGL)=249.425 | | E(DIHE)=2840.976 E(IMPR)=49.981 E(VDW )=1670.173 E(ELEC)=-26445.470 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=79.291 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20896.672 grad(E)=0.937 E(BOND)=655.151 E(ANGL)=249.340 | | E(DIHE)=2840.941 E(IMPR)=50.242 E(VDW )=1670.917 E(ELEC)=-26446.879 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=79.273 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-20898.512 grad(E)=1.085 E(BOND)=655.298 E(ANGL)=248.560 | | E(DIHE)=2841.051 E(IMPR)=50.366 E(VDW )=1672.691 E(ELEC)=-26450.243 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=79.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-20898.512 grad(E)=1.082 E(BOND)=655.297 E(ANGL)=248.561 | | E(DIHE)=2841.051 E(IMPR)=50.363 E(VDW )=1672.687 E(ELEC)=-26450.235 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=79.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20900.238 grad(E)=0.964 E(BOND)=655.876 E(ANGL)=248.225 | | E(DIHE)=2841.231 E(IMPR)=50.107 E(VDW )=1674.377 E(ELEC)=-26453.959 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20900.244 grad(E)=0.906 E(BOND)=655.821 E(ANGL)=248.230 | | E(DIHE)=2841.220 E(IMPR)=50.056 E(VDW )=1674.277 E(ELEC)=-26453.743 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20902.091 grad(E)=0.624 E(BOND)=656.162 E(ANGL)=248.245 | | E(DIHE)=2841.147 E(IMPR)=49.860 E(VDW )=1675.309 E(ELEC)=-26456.500 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=79.235 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-20902.783 grad(E)=0.851 E(BOND)=656.969 E(ANGL)=248.544 | | E(DIHE)=2841.082 E(IMPR)=50.132 E(VDW )=1676.483 E(ELEC)=-26459.506 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=79.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-20905.229 grad(E)=0.820 E(BOND)=656.875 E(ANGL)=248.329 | | E(DIHE)=2841.049 E(IMPR)=50.022 E(VDW )=1678.465 E(ELEC)=-26463.452 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=79.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20905.251 grad(E)=0.901 E(BOND)=656.941 E(ANGL)=248.359 | | E(DIHE)=2841.048 E(IMPR)=50.100 E(VDW )=1678.679 E(ELEC)=-26463.862 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=79.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-20906.152 grad(E)=1.746 E(BOND)=655.961 E(ANGL)=248.134 | | E(DIHE)=2840.913 E(IMPR)=51.004 E(VDW )=1681.141 E(ELEC)=-26467.027 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-20906.760 grad(E)=1.008 E(BOND)=656.178 E(ANGL)=248.098 | | E(DIHE)=2840.959 E(IMPR)=50.025 E(VDW )=1680.163 E(ELEC)=-26465.800 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=79.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20908.504 grad(E)=0.722 E(BOND)=655.305 E(ANGL)=247.858 | | E(DIHE)=2840.850 E(IMPR)=49.897 E(VDW )=1681.756 E(ELEC)=-26467.816 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=79.188 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20908.546 grad(E)=0.833 E(BOND)=655.216 E(ANGL)=247.857 | | E(DIHE)=2840.833 E(IMPR)=50.023 E(VDW )=1682.055 E(ELEC)=-26468.184 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=79.187 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20910.042 grad(E)=0.748 E(BOND)=654.836 E(ANGL)=247.883 | | E(DIHE)=2840.704 E(IMPR)=50.029 E(VDW )=1683.408 E(ELEC)=-26470.371 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=79.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-20910.120 grad(E)=0.932 E(BOND)=654.810 E(ANGL)=247.946 | | E(DIHE)=2840.671 E(IMPR)=50.220 E(VDW )=1683.803 E(ELEC)=-26470.995 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=79.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20911.217 grad(E)=1.084 E(BOND)=654.922 E(ANGL)=248.175 | | E(DIHE)=2840.581 E(IMPR)=50.363 E(VDW )=1685.564 E(ELEC)=-26474.120 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=79.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-20911.328 grad(E)=0.803 E(BOND)=654.833 E(ANGL)=248.076 | | E(DIHE)=2840.600 E(IMPR)=50.084 E(VDW )=1685.148 E(ELEC)=-26473.394 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=79.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20912.625 grad(E)=0.544 E(BOND)=654.908 E(ANGL)=247.832 | | E(DIHE)=2840.579 E(IMPR)=49.869 E(VDW )=1686.126 E(ELEC)=-26475.306 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=79.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-20912.962 grad(E)=0.739 E(BOND)=655.192 E(ANGL)=247.778 | | E(DIHE)=2840.571 E(IMPR)=49.998 E(VDW )=1686.962 E(ELEC)=-26476.896 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=78.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-20914.575 grad(E)=0.741 E(BOND)=655.386 E(ANGL)=247.256 | | E(DIHE)=2840.367 E(IMPR)=50.387 E(VDW )=1688.545 E(ELEC)=-26479.882 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=78.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20914.618 grad(E)=0.872 E(BOND)=655.494 E(ANGL)=247.205 | | E(DIHE)=2840.330 E(IMPR)=50.593 E(VDW )=1688.858 E(ELEC)=-26480.456 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=78.894 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-20915.992 grad(E)=0.946 E(BOND)=656.081 E(ANGL)=247.044 | | E(DIHE)=2840.237 E(IMPR)=50.913 E(VDW )=1690.894 E(ELEC)=-26484.347 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=78.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-20916.033 grad(E)=0.798 E(BOND)=655.949 E(ANGL)=247.034 | | E(DIHE)=2840.249 E(IMPR)=50.718 E(VDW )=1690.591 E(ELEC)=-26483.781 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=78.866 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20917.515 grad(E)=0.645 E(BOND)=656.360 E(ANGL)=247.060 | | E(DIHE)=2840.289 E(IMPR)=50.528 E(VDW )=1692.127 E(ELEC)=-26487.019 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=78.850 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-20917.612 grad(E)=0.816 E(BOND)=656.598 E(ANGL)=247.142 | | E(DIHE)=2840.306 E(IMPR)=50.657 E(VDW )=1692.645 E(ELEC)=-26488.086 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=78.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-20918.384 grad(E)=1.303 E(BOND)=657.585 E(ANGL)=247.358 | | E(DIHE)=2840.172 E(IMPR)=51.047 E(VDW )=1694.720 E(ELEC)=-26492.528 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=78.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20918.657 grad(E)=0.817 E(BOND)=657.166 E(ANGL)=247.225 | | E(DIHE)=2840.215 E(IMPR)=50.546 E(VDW )=1694.008 E(ELEC)=-26491.028 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=78.847 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20919.937 grad(E)=0.591 E(BOND)=657.617 E(ANGL)=247.252 | | E(DIHE)=2840.101 E(IMPR)=50.176 E(VDW )=1695.357 E(ELEC)=-26493.753 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=78.869 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20920.005 grad(E)=0.725 E(BOND)=657.827 E(ANGL)=247.308 | | E(DIHE)=2840.070 E(IMPR)=50.230 E(VDW )=1695.757 E(ELEC)=-26494.544 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=78.877 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20921.196 grad(E)=0.743 E(BOND)=657.779 E(ANGL)=247.312 | | E(DIHE)=2839.997 E(IMPR)=50.046 E(VDW )=1697.082 E(ELEC)=-26496.728 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=78.938 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20921.215 grad(E)=0.842 E(BOND)=657.806 E(ANGL)=247.335 | | E(DIHE)=2839.988 E(IMPR)=50.105 E(VDW )=1697.273 E(ELEC)=-26497.038 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=78.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20922.304 grad(E)=0.853 E(BOND)=657.545 E(ANGL)=247.161 | | E(DIHE)=2839.905 E(IMPR)=50.254 E(VDW )=1698.814 E(ELEC)=-26499.304 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=79.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-20922.315 grad(E)=0.771 E(BOND)=657.550 E(ANGL)=247.163 | | E(DIHE)=2839.912 E(IMPR)=50.166 E(VDW )=1698.671 E(ELEC)=-26499.098 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=79.040 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20923.640 grad(E)=0.509 E(BOND)=657.205 E(ANGL)=246.873 | | E(DIHE)=2839.909 E(IMPR)=50.076 E(VDW )=1699.881 E(ELEC)=-26501.026 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=79.126 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.964 grad(E)=0.676 E(BOND)=657.157 E(ANGL)=246.804 | | E(DIHE)=2839.922 E(IMPR)=50.284 E(VDW )=1700.865 E(ELEC)=-26502.553 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=79.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-20925.464 grad(E)=0.592 E(BOND)=657.024 E(ANGL)=247.039 | | E(DIHE)=2839.842 E(IMPR)=50.070 E(VDW )=1702.478 E(ELEC)=-26505.656 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=79.274 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-20925.515 grad(E)=0.708 E(BOND)=657.088 E(ANGL)=247.154 | | E(DIHE)=2839.828 E(IMPR)=50.128 E(VDW )=1702.845 E(ELEC)=-26506.344 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=79.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-20925.659 grad(E)=1.686 E(BOND)=656.885 E(ANGL)=247.303 | | E(DIHE)=2839.583 E(IMPR)=51.194 E(VDW )=1705.000 E(ELEC)=-26509.385 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=79.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0002 ----------------------- | Etotal =-20926.329 grad(E)=0.817 E(BOND)=656.877 E(ANGL)=247.163 | | E(DIHE)=2839.697 E(IMPR)=50.142 E(VDW )=1703.963 E(ELEC)=-26507.942 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=79.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-20927.415 grad(E)=0.496 E(BOND)=656.584 E(ANGL)=247.033 | | E(DIHE)=2839.558 E(IMPR)=49.926 E(VDW )=1705.179 E(ELEC)=-26509.365 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=79.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-20927.552 grad(E)=0.621 E(BOND)=656.545 E(ANGL)=247.046 | | E(DIHE)=2839.491 E(IMPR)=50.017 E(VDW )=1705.801 E(ELEC)=-26510.080 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=79.223 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20928.585 grad(E)=0.474 E(BOND)=656.407 E(ANGL)=246.772 | | E(DIHE)=2839.481 E(IMPR)=49.813 E(VDW )=1707.036 E(ELEC)=-26511.673 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=79.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-20928.868 grad(E)=0.701 E(BOND)=656.485 E(ANGL)=246.652 | | E(DIHE)=2839.478 E(IMPR)=49.898 E(VDW )=1708.118 E(ELEC)=-26513.045 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=79.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20929.416 grad(E)=1.237 E(BOND)=657.187 E(ANGL)=246.628 | | E(DIHE)=2839.390 E(IMPR)=50.386 E(VDW )=1710.514 E(ELEC)=-26516.975 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=79.002 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-20929.699 grad(E)=0.737 E(BOND)=656.854 E(ANGL)=246.583 | | E(DIHE)=2839.420 E(IMPR)=49.866 E(VDW )=1709.624 E(ELEC)=-26515.530 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=79.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20930.779 grad(E)=0.516 E(BOND)=657.390 E(ANGL)=246.676 | | E(DIHE)=2839.316 E(IMPR)=49.763 E(VDW )=1711.141 E(ELEC)=-26518.450 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=78.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20930.886 grad(E)=0.665 E(BOND)=657.714 E(ANGL)=246.780 | | E(DIHE)=2839.276 E(IMPR)=49.899 E(VDW )=1711.799 E(ELEC)=-26519.699 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=78.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20932.052 grad(E)=0.589 E(BOND)=658.039 E(ANGL)=246.846 | | E(DIHE)=2839.129 E(IMPR)=49.821 E(VDW )=1713.598 E(ELEC)=-26522.742 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=78.942 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20932.104 grad(E)=0.722 E(BOND)=658.187 E(ANGL)=246.903 | | E(DIHE)=2839.094 E(IMPR)=49.934 E(VDW )=1714.072 E(ELEC)=-26523.531 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=78.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-20932.944 grad(E)=1.008 E(BOND)=658.382 E(ANGL)=246.956 | | E(DIHE)=2839.004 E(IMPR)=49.945 E(VDW )=1716.288 E(ELEC)=-26526.783 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=78.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-20933.034 grad(E)=0.750 E(BOND)=658.284 E(ANGL)=246.907 | | E(DIHE)=2839.024 E(IMPR)=49.753 E(VDW )=1715.757 E(ELEC)=-26526.015 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=78.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20934.028 grad(E)=0.638 E(BOND)=658.392 E(ANGL)=246.837 | | E(DIHE)=2838.932 E(IMPR)=49.552 E(VDW )=1717.361 E(ELEC)=-26528.440 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=79.002 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-20934.033 grad(E)=0.683 E(BOND)=658.416 E(ANGL)=246.842 | | E(DIHE)=2838.926 E(IMPR)=49.577 E(VDW )=1717.482 E(ELEC)=-26528.621 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=79.005 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20934.895 grad(E)=0.680 E(BOND)=658.672 E(ANGL)=246.725 | | E(DIHE)=2838.814 E(IMPR)=49.703 E(VDW )=1718.766 E(ELEC)=-26530.996 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=79.036 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-20934.896 grad(E)=0.707 E(BOND)=658.689 E(ANGL)=246.725 | | E(DIHE)=2838.810 E(IMPR)=49.730 E(VDW )=1718.818 E(ELEC)=-26531.091 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=79.037 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20935.936 grad(E)=0.533 E(BOND)=658.981 E(ANGL)=246.710 | | E(DIHE)=2838.771 E(IMPR)=49.639 E(VDW )=1720.113 E(ELEC)=-26533.602 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=79.059 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20935.982 grad(E)=0.646 E(BOND)=659.114 E(ANGL)=246.743 | | E(DIHE)=2838.764 E(IMPR)=49.732 E(VDW )=1720.452 E(ELEC)=-26534.247 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=79.065 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-20936.985 grad(E)=0.667 E(BOND)=658.958 E(ANGL)=246.656 | | E(DIHE)=2838.758 E(IMPR)=49.815 E(VDW )=1721.857 E(ELEC)=-26536.438 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=79.060 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-20936.997 grad(E)=0.743 E(BOND)=658.964 E(ANGL)=246.663 | | E(DIHE)=2838.758 E(IMPR)=49.886 E(VDW )=1722.029 E(ELEC)=-26536.701 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=79.060 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20937.875 grad(E)=0.723 E(BOND)=658.605 E(ANGL)=246.646 | | E(DIHE)=2838.629 E(IMPR)=49.845 E(VDW )=1723.641 E(ELEC)=-26538.608 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=79.016 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-20937.891 grad(E)=0.632 E(BOND)=658.622 E(ANGL)=246.632 | | E(DIHE)=2838.644 E(IMPR)=49.776 E(VDW )=1723.448 E(ELEC)=-26538.383 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=79.021 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20938.788 grad(E)=0.434 E(BOND)=658.278 E(ANGL)=246.454 | | E(DIHE)=2838.517 E(IMPR)=49.667 E(VDW )=1724.475 E(ELEC)=-26539.515 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=78.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-20938.947 grad(E)=0.586 E(BOND)=658.176 E(ANGL)=246.408 | | E(DIHE)=2838.441 E(IMPR)=49.802 E(VDW )=1725.137 E(ELEC)=-26540.229 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=78.883 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-20939.928 grad(E)=0.601 E(BOND)=658.382 E(ANGL)=246.416 | | E(DIHE)=2838.419 E(IMPR)=49.673 E(VDW )=1726.588 E(ELEC)=-26542.557 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=78.716 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-20939.934 grad(E)=0.652 E(BOND)=658.422 E(ANGL)=246.431 | | E(DIHE)=2838.417 E(IMPR)=49.702 E(VDW )=1726.717 E(ELEC)=-26542.760 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=78.702 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20940.268 grad(E)=1.198 E(BOND)=659.041 E(ANGL)=246.695 | | E(DIHE)=2838.304 E(IMPR)=50.231 E(VDW )=1728.246 E(ELEC)=-26545.684 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=78.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-20940.528 grad(E)=0.673 E(BOND)=658.742 E(ANGL)=246.555 | | E(DIHE)=2838.348 E(IMPR)=49.725 E(VDW )=1727.632 E(ELEC)=-26544.523 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=78.606 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20941.383 grad(E)=0.425 E(BOND)=659.077 E(ANGL)=246.622 | | E(DIHE)=2838.223 E(IMPR)=49.651 E(VDW )=1728.489 E(ELEC)=-26546.303 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=78.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-20941.586 grad(E)=0.544 E(BOND)=659.486 E(ANGL)=246.766 | | E(DIHE)=2838.130 E(IMPR)=49.788 E(VDW )=1729.168 E(ELEC)=-26547.686 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=78.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-20942.527 grad(E)=0.452 E(BOND)=659.523 E(ANGL)=246.463 | | E(DIHE)=2838.084 E(IMPR)=49.718 E(VDW )=1730.087 E(ELEC)=-26549.160 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=78.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-20942.667 grad(E)=0.636 E(BOND)=659.676 E(ANGL)=246.384 | | E(DIHE)=2838.062 E(IMPR)=49.817 E(VDW )=1730.615 E(ELEC)=-26549.986 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=78.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-20942.968 grad(E)=1.199 E(BOND)=660.160 E(ANGL)=246.162 | | E(DIHE)=2838.110 E(IMPR)=50.097 E(VDW )=1732.132 E(ELEC)=-26552.355 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=78.287 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-20943.295 grad(E)=0.643 E(BOND)=659.892 E(ANGL)=246.212 | | E(DIHE)=2838.087 E(IMPR)=49.649 E(VDW )=1731.490 E(ELEC)=-26551.365 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=78.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20944.146 grad(E)=0.424 E(BOND)=660.164 E(ANGL)=246.110 | | E(DIHE)=2838.060 E(IMPR)=49.444 E(VDW )=1732.405 E(ELEC)=-26553.027 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=78.320 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-20944.270 grad(E)=0.555 E(BOND)=660.418 E(ANGL)=246.123 | | E(DIHE)=2838.049 E(IMPR)=49.484 E(VDW )=1732.919 E(ELEC)=-26553.939 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=78.325 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-20945.106 grad(E)=0.491 E(BOND)=660.557 E(ANGL)=246.269 | | E(DIHE)=2837.930 E(IMPR)=49.439 E(VDW )=1733.932 E(ELEC)=-26556.080 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=78.424 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20945.126 grad(E)=0.571 E(BOND)=660.617 E(ANGL)=246.317 | | E(DIHE)=2837.912 E(IMPR)=49.496 E(VDW )=1734.117 E(ELEC)=-26556.464 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=78.442 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-20945.754 grad(E)=0.878 E(BOND)=660.362 E(ANGL)=246.201 | | E(DIHE)=2837.879 E(IMPR)=49.611 E(VDW )=1735.357 E(ELEC)=-26558.312 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=78.588 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-20945.802 grad(E)=0.684 E(BOND)=660.375 E(ANGL)=246.202 | | E(DIHE)=2837.884 E(IMPR)=49.479 E(VDW )=1735.094 E(ELEC)=-26557.926 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=78.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20946.482 grad(E)=0.544 E(BOND)=660.050 E(ANGL)=245.921 | | E(DIHE)=2837.877 E(IMPR)=49.407 E(VDW )=1736.085 E(ELEC)=-26559.025 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=78.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-20946.482 grad(E)=0.547 E(BOND)=660.049 E(ANGL)=245.920 | | E(DIHE)=2837.877 E(IMPR)=49.409 E(VDW )=1736.090 E(ELEC)=-26559.031 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=78.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-20947.121 grad(E)=0.405 E(BOND)=659.703 E(ANGL)=245.672 | | E(DIHE)=2837.812 E(IMPR)=49.418 E(VDW )=1736.751 E(ELEC)=-26559.610 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=78.670 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-20947.303 grad(E)=0.592 E(BOND)=659.510 E(ANGL)=245.525 | | E(DIHE)=2837.759 E(IMPR)=49.600 E(VDW )=1737.347 E(ELEC)=-26560.122 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=78.689 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20947.833 grad(E)=0.758 E(BOND)=659.302 E(ANGL)=245.568 | | E(DIHE)=2837.728 E(IMPR)=49.665 E(VDW )=1738.587 E(ELEC)=-26561.732 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=78.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-20947.909 grad(E)=0.538 E(BOND)=659.315 E(ANGL)=245.532 | | E(DIHE)=2837.734 E(IMPR)=49.507 E(VDW )=1738.259 E(ELEC)=-26561.313 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=78.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.595 grad(E)=0.393 E(BOND)=659.247 E(ANGL)=245.746 | | E(DIHE)=2837.749 E(IMPR)=49.362 E(VDW )=1738.947 E(ELEC)=-26562.787 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=78.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-20948.700 grad(E)=0.537 E(BOND)=659.302 E(ANGL)=245.931 | | E(DIHE)=2837.761 E(IMPR)=49.393 E(VDW )=1739.348 E(ELEC)=-26563.628 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=78.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20949.092 grad(E)=0.909 E(BOND)=659.367 E(ANGL)=246.390 | | E(DIHE)=2837.644 E(IMPR)=49.551 E(VDW )=1740.389 E(ELEC)=-26565.623 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=78.694 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-20949.223 grad(E)=0.580 E(BOND)=659.300 E(ANGL)=246.207 | | E(DIHE)=2837.682 E(IMPR)=49.320 E(VDW )=1740.038 E(ELEC)=-26564.960 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=78.697 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20949.880 grad(E)=0.412 E(BOND)=659.311 E(ANGL)=246.210 | | E(DIHE)=2837.664 E(IMPR)=49.209 E(VDW )=1740.710 E(ELEC)=-26566.075 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=78.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-20949.926 grad(E)=0.517 E(BOND)=659.364 E(ANGL)=246.244 | | E(DIHE)=2837.660 E(IMPR)=49.258 E(VDW )=1740.946 E(ELEC)=-26566.458 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=78.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20950.545 grad(E)=0.543 E(BOND)=659.464 E(ANGL)=245.866 | | E(DIHE)=2837.736 E(IMPR)=49.263 E(VDW )=1741.694 E(ELEC)=-26567.605 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=78.656 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20950.553 grad(E)=0.608 E(BOND)=659.492 E(ANGL)=245.828 | | E(DIHE)=2837.746 E(IMPR)=49.306 E(VDW )=1741.791 E(ELEC)=-26567.751 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=78.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20951.042 grad(E)=0.663 E(BOND)=659.784 E(ANGL)=245.564 | | E(DIHE)=2837.769 E(IMPR)=49.374 E(VDW )=1742.586 E(ELEC)=-26569.236 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=78.670 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-20951.067 grad(E)=0.533 E(BOND)=659.711 E(ANGL)=245.598 | | E(DIHE)=2837.764 E(IMPR)=49.286 E(VDW )=1742.442 E(ELEC)=-26568.970 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=78.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20951.636 grad(E)=0.347 E(BOND)=659.924 E(ANGL)=245.645 | | E(DIHE)=2837.677 E(IMPR)=49.162 E(VDW )=1742.891 E(ELEC)=-26570.104 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=78.694 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-20951.767 grad(E)=0.457 E(BOND)=660.176 E(ANGL)=245.735 | | E(DIHE)=2837.614 E(IMPR)=49.210 E(VDW )=1743.241 E(ELEC)=-26570.969 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=78.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-20952.429 grad(E)=0.393 E(BOND)=660.432 E(ANGL)=245.766 | | E(DIHE)=2837.519 E(IMPR)=49.144 E(VDW )=1743.793 E(ELEC)=-26572.273 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=78.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20952.489 grad(E)=0.520 E(BOND)=660.607 E(ANGL)=245.822 | | E(DIHE)=2837.481 E(IMPR)=49.199 E(VDW )=1744.022 E(ELEC)=-26572.799 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=78.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-20952.705 grad(E)=0.999 E(BOND)=660.678 E(ANGL)=245.694 | | E(DIHE)=2837.475 E(IMPR)=49.544 E(VDW )=1744.728 E(ELEC)=-26574.001 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=78.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20952.914 grad(E)=0.547 E(BOND)=660.607 E(ANGL)=245.719 | | E(DIHE)=2837.476 E(IMPR)=49.184 E(VDW )=1744.433 E(ELEC)=-26573.508 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=78.754 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20953.505 grad(E)=0.354 E(BOND)=660.352 E(ANGL)=245.555 | | E(DIHE)=2837.424 E(IMPR)=49.102 E(VDW )=1744.856 E(ELEC)=-26573.992 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=78.748 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-20953.612 grad(E)=0.462 E(BOND)=660.274 E(ANGL)=245.505 | | E(DIHE)=2837.393 E(IMPR)=49.164 E(VDW )=1745.136 E(ELEC)=-26574.302 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=78.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-20954.162 grad(E)=0.515 E(BOND)=659.967 E(ANGL)=245.584 | | E(DIHE)=2837.177 E(IMPR)=49.301 E(VDW )=1745.654 E(ELEC)=-26575.027 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=78.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-20954.169 grad(E)=0.575 E(BOND)=659.945 E(ANGL)=245.604 | | E(DIHE)=2837.151 E(IMPR)=49.351 E(VDW )=1745.719 E(ELEC)=-26575.115 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=78.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20954.563 grad(E)=0.637 E(BOND)=659.832 E(ANGL)=245.684 | | E(DIHE)=2837.014 E(IMPR)=49.474 E(VDW )=1746.320 E(ELEC)=-26576.039 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=78.743 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20954.600 grad(E)=0.477 E(BOND)=659.835 E(ANGL)=245.651 | | E(DIHE)=2837.045 E(IMPR)=49.362 E(VDW )=1746.182 E(ELEC)=-26575.831 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=78.743 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.047 grad(E)=0.331 E(BOND)=659.790 E(ANGL)=245.484 | | E(DIHE)=2837.048 E(IMPR)=49.317 E(VDW )=1746.510 E(ELEC)=-26576.357 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=78.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.197 grad(E)=0.459 E(BOND)=659.832 E(ANGL)=245.370 | | E(DIHE)=2837.056 E(IMPR)=49.409 E(VDW )=1746.848 E(ELEC)=-26576.884 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=78.740 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20955.702 grad(E)=0.503 E(BOND)=659.659 E(ANGL)=245.122 | | E(DIHE)=2836.949 E(IMPR)=49.571 E(VDW )=1747.444 E(ELEC)=-26577.617 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=78.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-20955.706 grad(E)=0.464 E(BOND)=659.662 E(ANGL)=245.135 | | E(DIHE)=2836.957 E(IMPR)=49.536 E(VDW )=1747.398 E(ELEC)=-26577.562 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=78.727 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-20956.155 grad(E)=0.512 E(BOND)=659.447 E(ANGL)=245.098 | | E(DIHE)=2836.913 E(IMPR)=49.500 E(VDW )=1747.987 E(ELEC)=-26578.237 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=78.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-20956.161 grad(E)=0.456 E(BOND)=659.457 E(ANGL)=245.094 | | E(DIHE)=2836.918 E(IMPR)=49.473 E(VDW )=1747.924 E(ELEC)=-26578.166 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=78.712 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20956.666 grad(E)=0.391 E(BOND)=659.474 E(ANGL)=245.113 | | E(DIHE)=2836.925 E(IMPR)=49.391 E(VDW )=1748.407 E(ELEC)=-26579.105 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=78.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20956.677 grad(E)=0.451 E(BOND)=659.496 E(ANGL)=245.129 | | E(DIHE)=2836.928 E(IMPR)=49.416 E(VDW )=1748.491 E(ELEC)=-26579.264 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=78.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-20957.070 grad(E)=0.647 E(BOND)=659.902 E(ANGL)=245.163 | | E(DIHE)=2836.901 E(IMPR)=49.524 E(VDW )=1748.942 E(ELEC)=-26580.639 | | E(HARM)=0.000 E(CDIH)=4.460 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-20957.090 grad(E)=0.526 E(BOND)=659.811 E(ANGL)=245.145 | | E(DIHE)=2836.905 E(IMPR)=49.449 E(VDW )=1748.860 E(ELEC)=-26580.394 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=78.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20957.520 grad(E)=0.390 E(BOND)=660.251 E(ANGL)=245.174 | | E(DIHE)=2836.853 E(IMPR)=49.438 E(VDW )=1749.121 E(ELEC)=-26581.475 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=78.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-20957.521 grad(E)=0.406 E(BOND)=660.274 E(ANGL)=245.178 | | E(DIHE)=2836.850 E(IMPR)=49.448 E(VDW )=1749.133 E(ELEC)=-26581.522 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=78.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20957.888 grad(E)=0.332 E(BOND)=660.365 E(ANGL)=245.127 | | E(DIHE)=2836.842 E(IMPR)=49.412 E(VDW )=1749.206 E(ELEC)=-26581.913 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=78.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20957.974 grad(E)=0.496 E(BOND)=660.492 E(ANGL)=245.126 | | E(DIHE)=2836.837 E(IMPR)=49.473 E(VDW )=1749.266 E(ELEC)=-26582.212 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=78.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.240 grad(E)=0.624 E(BOND)=660.690 E(ANGL)=245.053 | | E(DIHE)=2836.825 E(IMPR)=49.491 E(VDW )=1749.365 E(ELEC)=-26582.706 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=78.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-20958.294 grad(E)=0.419 E(BOND)=660.611 E(ANGL)=245.060 | | E(DIHE)=2836.828 E(IMPR)=49.393 E(VDW )=1749.334 E(ELEC)=-26582.562 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=78.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.653 grad(E)=0.287 E(BOND)=660.627 E(ANGL)=244.927 | | E(DIHE)=2836.794 E(IMPR)=49.383 E(VDW )=1749.357 E(ELEC)=-26582.819 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=78.619 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.815 grad(E)=0.378 E(BOND)=660.754 E(ANGL)=244.827 | | E(DIHE)=2836.754 E(IMPR)=49.457 E(VDW )=1749.393 E(ELEC)=-26583.141 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=78.624 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-20959.279 grad(E)=0.381 E(BOND)=660.795 E(ANGL)=244.885 | | E(DIHE)=2836.707 E(IMPR)=49.608 E(VDW )=1749.425 E(ELEC)=-26583.740 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=78.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.283 grad(E)=0.420 E(BOND)=660.814 E(ANGL)=244.901 | | E(DIHE)=2836.702 E(IMPR)=49.643 E(VDW )=1749.430 E(ELEC)=-26583.806 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=78.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-20959.490 grad(E)=0.710 E(BOND)=660.604 E(ANGL)=244.951 | | E(DIHE)=2836.729 E(IMPR)=49.813 E(VDW )=1749.380 E(ELEC)=-26583.987 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=78.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20959.584 grad(E)=0.431 E(BOND)=660.646 E(ANGL)=244.914 | | E(DIHE)=2836.718 E(IMPR)=49.642 E(VDW )=1749.395 E(ELEC)=-26583.923 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=78.644 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20959.935 grad(E)=0.313 E(BOND)=660.318 E(ANGL)=244.771 | | E(DIHE)=2836.796 E(IMPR)=49.558 E(VDW )=1749.319 E(ELEC)=-26583.772 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=78.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.945 grad(E)=0.366 E(BOND)=660.268 E(ANGL)=244.753 | | E(DIHE)=2836.812 E(IMPR)=49.572 E(VDW )=1749.305 E(ELEC)=-26583.741 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=78.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20960.288 grad(E)=0.320 E(BOND)=659.977 E(ANGL)=244.636 | | E(DIHE)=2836.868 E(IMPR)=49.467 E(VDW )=1749.152 E(ELEC)=-26583.494 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=78.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-20960.330 grad(E)=0.441 E(BOND)=659.868 E(ANGL)=244.601 | | E(DIHE)=2836.897 E(IMPR)=49.478 E(VDW )=1749.079 E(ELEC)=-26583.371 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=78.643 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20960.532 grad(E)=0.631 E(BOND)=659.766 E(ANGL)=244.712 | | E(DIHE)=2836.897 E(IMPR)=49.503 E(VDW )=1748.809 E(ELEC)=-26583.261 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=78.614 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20960.591 grad(E)=0.404 E(BOND)=659.778 E(ANGL)=244.664 | | E(DIHE)=2836.896 E(IMPR)=49.409 E(VDW )=1748.894 E(ELEC)=-26583.297 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=78.623 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.227 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.426 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.256 E(NOE)= 3.280 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.286 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.296 E(NOE)= 4.395 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.911 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.116 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.227 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.234 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.588 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.811 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.176 E(NOE)= 1.553 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.706 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.156 E(NOE)= 1.224 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.895 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.426 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.256 E(NOE)= 3.280 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.286 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.296 E(NOE)= 4.395 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.763 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.123 E(NOE)= 0.762 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.265 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.210 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.170 E(NOE)= 1.437 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.825 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.720 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.170 E(NOE)= 1.448 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.673 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.574 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.577 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.492 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.569 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.147 E(NOE)= 1.075 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.186 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.367 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.487 ========== spectrum 1 restraint 763 ========== 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)= 0.596 ========== spectrum 1 restraint 779 ========== set-i-atoms 79 GLU HB1 set-j-atoms 80 LEU HN R= 3.186 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.200 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 971 ========== set-i-atoms 59 PHE HE1 59 PHE HE2 set-j-atoms 118 THR HB R= 7.076 NOE= 0.00 (- 0.00/+ 6.97) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.311 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.171 E(NOE)= 1.461 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.706 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.270 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.170 E(NOE)= 1.439 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.327286E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.628 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.627851 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 N | 21 CA ) 1.407 1.458 -0.051 0.638 250.000 ( 39 N | 39 CA ) 1.405 1.458 -0.053 0.692 250.000 ( 39 C | 40 N ) 1.269 1.329 -0.060 0.904 250.000 ( 72 C | 73 N ) 1.277 1.329 -0.052 0.677 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.688 250.000 ( 99 CA | 99 C ) 1.464 1.525 -0.061 0.931 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186355E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 102.218 108.051 -5.833 0.518 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.445 109.283 -5.838 0.519 50.000 ( 31 HN | 31 N | 31 CA ) 114.219 119.237 -5.017 0.383 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.923 109.283 -5.360 0.438 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.852 108.693 5.159 0.405 50.000 ( 40 N | 40 CA | 40 HA ) 102.347 108.051 -5.703 0.495 50.000 ( 40 N | 40 CA | 40 C ) 106.131 111.140 -5.009 1.910 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 102.433 109.500 -7.067 0.761 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.412 108.128 6.284 0.601 50.000 ( 74 N | 74 CA | 74 HA ) 115.116 108.051 7.065 0.760 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.469 108.724 -11.254 1.929 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.966 108.724 5.242 0.419 50.000 ( 80 HN | 80 N | 80 CA ) 114.219 119.237 -5.018 0.384 50.000 ( 97 HN | 97 N | 97 CA ) 113.377 119.237 -5.860 0.523 50.000 ( 98 HA | 98 CA | 98 C ) 114.256 108.991 5.264 0.422 50.000 ( 100 N | 100 CA | 100 HA ) 98.825 108.051 -9.225 1.296 50.000 ( 100 HA | 100 CA | 100 C ) 116.043 108.991 7.051 0.757 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.283 109.283 -5.000 0.381 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.132 109.283 -7.151 0.779 50.000 ( 123 HN | 123 N | 123 CA ) 112.813 119.237 -6.424 0.629 50.000 ( 123 CB | 123 CG | 123 HG ) 101.691 109.249 -7.558 0.870 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.083 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08318 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.388 180.000 6.612 1.332 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.692 180.000 7.308 1.627 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -173.018 180.000 -6.982 1.485 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.267 180.000 5.733 1.001 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.020 180.000 -5.980 1.089 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.206 180.000 -5.794 1.023 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.718 180.000 -6.282 1.202 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.595 180.000 6.405 1.250 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.519 180.000 -5.481 0.915 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.625 180.000 5.375 0.880 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.069 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.06893 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 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_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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5713 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5713 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 206836 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4403.453 grad(E)=2.611 E(BOND)=61.390 E(ANGL)=196.355 | | E(DIHE)=567.379 E(IMPR)=49.409 E(VDW )=-520.604 E(ELEC)=-4840.447 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=78.623 | | 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 | ------------------------------------------------------------------------------- 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 5713 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_7.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= 5713 current= 0 HEAP: maximum use= 2706323 current use= 822672 X-PLOR: total CPU time= 3261.2399 s X-PLOR: entry time at 16:31:56 10-Sep-04 X-PLOR: exit time at 17:26:19 10-Sep-04