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 16:31:26 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -986.781 COOR>REMARK E-NOE_restraints: 35.6836 COOR>REMARK E-CDIH_restraints: 1.79023 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.204886E-02 COOR>REMARK RMS-CDIH_restraints: 0.398544 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 23 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:17 created by user: COOR>ATOM 1 HA MET 1 1.590 0.673 -1.937 1.00 0.00 COOR>ATOM 2 CB MET 1 3.500 0.487 -0.984 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.134000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.327000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.704000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.365000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.175000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.047000 X-PLOR>evaluate ($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= 2080(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 168(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= 2728(MAXA= 36000) NBOND= 2496(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 384(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= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(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= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(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= 2188(MAXA= 36000) NBOND= 2136(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 204(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= 2836(MAXA= 36000) NBOND= 2568(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 420(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= 2188(MAXA= 36000) NBOND= 2136(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 204(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= 2836(MAXA= 36000) NBOND= 2568(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 420(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= 2302(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 3720(MAXT= 36000) NGRP= 242(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= 2950(MAXA= 36000) NBOND= 2644(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 458(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= 2665(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 363(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= 3313(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 579(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= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(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= 3340(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 588(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= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(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= 3340(MAXA= 36000) NBOND= 2904(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 588(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= 2704(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 376(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= 3352(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 592(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= 2854(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 426(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= 3502(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 642(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= 2872(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 432(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= 3520(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 648(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= 2872(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 432(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= 3520(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 648(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= 2872(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 432(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= 3520(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 648(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= 2872(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 432(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= 3520(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 648(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= 2872(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 432(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= 3520(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 648(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= 3007(MAXA= 36000) NBOND= 2682(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 477(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= 3655(MAXA= 36000) NBOND= 3114(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 693(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= 3145(MAXA= 36000) NBOND= 2774(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 523(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= 3793(MAXA= 36000) NBOND= 3206(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 739(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= 3277(MAXA= 36000) NBOND= 2862(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 567(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= 3925(MAXA= 36000) NBOND= 3294(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 783(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= 3316(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 580(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= 3964(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 796(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= 3430(MAXA= 36000) NBOND= 2964(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 618(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= 4078(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 834(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 4392(MAXT= 36000) NGRP= 914(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= 3754(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 726(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= 4402(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 4420(MAXT= 36000) NGRP= 942(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= 3922(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 782(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= 4570(MAXA= 36000) NBOND= 3724(MAXB= 36000) NTHETA= 4476(MAXT= 36000) NGRP= 998(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= 3940(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 788(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= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(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= 4165(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 863(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= 4813(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4557(MAXT= 36000) NGRP= 1079(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 4978(MAXA= 36000) NBOND= 3996(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1134(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= 4480(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 968(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= 5128(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1184(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= 4480(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 968(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= 5128(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1184(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= 4489(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 4449(MAXT= 36000) NGRP= 971(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= 5137(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1187(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= 4489(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 4449(MAXT= 36000) NGRP= 971(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= 5137(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1187(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= 4489(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 4449(MAXT= 36000) NGRP= 971(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= 5137(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1187(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= 4489(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 4449(MAXT= 36000) NGRP= 971(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= 5137(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1187(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= 4513(MAXA= 36000) NBOND= 3686(MAXB= 36000) NTHETA= 4457(MAXT= 36000) NGRP= 979(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= 5161(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 4673(MAXT= 36000) NGRP= 1195(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= 4642(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4500(MAXT= 36000) NGRP= 1022(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= 5290(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1238(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= 4642(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4500(MAXT= 36000) NGRP= 1022(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= 5290(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1238(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= 4867(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4575(MAXT= 36000) NGRP= 1097(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= 5515(MAXA= 36000) NBOND= 4354(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1313(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= 5014(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4624(MAXT= 36000) NGRP= 1146(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 5173(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4677(MAXT= 36000) NGRP= 1199(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= 5821(MAXA= 36000) NBOND= 4558(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1415(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= 5179(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1201(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= 5827(MAXA= 36000) NBOND= 4562(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1417(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= 5356(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4738(MAXT= 36000) NGRP= 1260(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= 6004(MAXA= 36000) NBOND= 4680(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1476(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= 5572(MAXA= 36000) NBOND= 4392(MAXB= 36000) NTHETA= 4810(MAXT= 36000) NGRP= 1332(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= 6220(MAXA= 36000) NBOND= 4824(MAXB= 36000) NTHETA= 5026(MAXT= 36000) NGRP= 1548(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5668(MAXA= 36000) NBOND= 4456(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1364(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= 6316(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1580(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= 5734(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1386(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= 6382(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1602(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= 5734(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1386(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= 6382(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1602(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= 5734(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1386(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= 6382(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1602(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= 5734(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1386(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= 6382(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1602(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4954(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1613(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4954(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1613(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4954(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1613(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4954(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1613(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4954(MAXB= 36000) NTHETA= 5091(MAXT= 36000) NGRP= 1613(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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= 5767(MAXA= 36000) NBOND= 4522(MAXB= 36000) NTHETA= 4875(MAXT= 36000) NGRP= 1397(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 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 3 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 6 atoms have been selected out of 5767 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 5767 SELRPN: 2 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 5767 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5767 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5767 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5767 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5767 SELRPN: 1960 atoms have been selected out of 5767 SELRPN: 1960 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11421 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 559018 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10104.082 grad(E)=73.841 E(BOND)=140.017 E(ANGL)=82.522 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2246.367 E(ELEC)=-13540.004 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10193.735 grad(E)=73.633 E(BOND)=144.147 E(ANGL)=88.635 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2238.112 E(ELEC)=-13631.646 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10346.850 grad(E)=73.522 E(BOND)=239.016 E(ANGL)=225.665 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2207.712 E(ELEC)=-13986.259 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10521.971 grad(E)=73.363 E(BOND)=370.091 E(ANGL)=144.404 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2186.468 E(ELEC)=-14189.951 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10599.617 grad(E)=73.406 E(BOND)=619.334 E(ANGL)=92.927 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2162.902 E(ELEC)=-14441.796 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10841.719 grad(E)=73.352 E(BOND)=663.010 E(ANGL)=95.462 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2168.969 E(ELEC)=-14736.176 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10998.221 grad(E)=73.596 E(BOND)=982.452 E(ANGL)=116.799 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2194.963 E(ELEC)=-15259.451 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11394.025 grad(E)=74.023 E(BOND)=820.383 E(ANGL)=180.237 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2254.579 E(ELEC)=-15616.241 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11394.130 grad(E)=73.999 E(BOND)=820.687 E(ANGL)=175.766 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2253.103 E(ELEC)=-15610.702 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11812.388 grad(E)=73.678 E(BOND)=787.047 E(ANGL)=169.248 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2310.704 E(ELEC)=-16046.403 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11813.435 grad(E)=73.639 E(BOND)=782.048 E(ANGL)=157.575 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2306.544 E(ELEC)=-16026.618 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11967.650 grad(E)=73.466 E(BOND)=533.798 E(ANGL)=135.386 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2291.915 E(ELEC)=-15895.765 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11976.667 grad(E)=73.361 E(BOND)=568.178 E(ANGL)=114.687 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2294.248 E(ELEC)=-15920.795 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12050.170 grad(E)=73.298 E(BOND)=477.180 E(ANGL)=96.625 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2289.853 E(ELEC)=-15880.844 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12074.642 grad(E)=73.356 E(BOND)=412.257 E(ANGL)=100.982 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2286.113 E(ELEC)=-15841.010 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12140.732 grad(E)=73.437 E(BOND)=342.235 E(ANGL)=208.896 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2263.886 E(ELEC)=-15922.765 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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 =-12147.657 grad(E)=73.349 E(BOND)=354.653 E(ANGL)=165.631 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2268.598 E(ELEC)=-15903.554 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12257.675 grad(E)=73.326 E(BOND)=311.488 E(ANGL)=161.938 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2256.894 E(ELEC)=-15955.011 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-12369.259 grad(E)=73.489 E(BOND)=329.251 E(ANGL)=169.767 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2243.694 E(ELEC)=-16078.987 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559238 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12568.371 grad(E)=73.606 E(BOND)=505.900 E(ANGL)=141.835 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2211.909 E(ELEC)=-16395.031 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12570.167 grad(E)=73.560 E(BOND)=482.486 E(ANGL)=134.945 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2213.117 E(ELEC)=-16367.731 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12675.827 grad(E)=73.451 E(BOND)=764.749 E(ANGL)=130.493 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2173.940 E(ELEC)=-16712.025 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12707.971 grad(E)=73.303 E(BOND)=641.857 E(ANGL)=98.909 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2184.418 E(ELEC)=-16600.171 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12750.602 grad(E)=73.276 E(BOND)=596.029 E(ANGL)=101.266 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2180.405 E(ELEC)=-16595.317 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12775.740 grad(E)=73.315 E(BOND)=556.103 E(ANGL)=114.427 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2174.627 E(ELEC)=-16587.911 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12845.120 grad(E)=73.373 E(BOND)=436.986 E(ANGL)=119.590 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2179.255 E(ELEC)=-16547.967 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12845.139 grad(E)=73.378 E(BOND)=435.370 E(ANGL)=120.406 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2179.371 E(ELEC)=-16547.302 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12950.544 grad(E)=73.315 E(BOND)=396.264 E(ANGL)=124.022 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2199.239 E(ELEC)=-16637.086 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12981.712 grad(E)=73.378 E(BOND)=401.787 E(ANGL)=150.770 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2228.406 E(ELEC)=-16729.690 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-13018.819 grad(E)=73.651 E(BOND)=424.268 E(ANGL)=169.700 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2254.254 E(ELEC)=-16834.057 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-13053.782 grad(E)=73.350 E(BOND)=404.868 E(ANGL)=121.324 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2241.441 E(ELEC)=-16788.431 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13147.329 grad(E)=73.273 E(BOND)=474.277 E(ANGL)=105.814 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2262.090 E(ELEC)=-16956.526 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-13160.536 grad(E)=73.316 E(BOND)=538.723 E(ANGL)=113.043 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2277.037 E(ELEC)=-17056.355 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-13226.527 grad(E)=73.310 E(BOND)=626.363 E(ANGL)=111.021 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2301.760 E(ELEC)=-17232.687 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13227.371 grad(E)=73.323 E(BOND)=641.652 E(ANGL)=113.406 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2305.547 E(ELEC)=-17254.993 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559671 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13324.854 grad(E)=73.304 E(BOND)=539.873 E(ANGL)=102.902 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2329.534 E(ELEC)=-17264.179 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-13338.957 grad(E)=73.394 E(BOND)=499.392 E(ANGL)=117.560 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2345.823 E(ELEC)=-17268.748 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13408.747 grad(E)=73.377 E(BOND)=464.302 E(ANGL)=163.304 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2398.076 E(ELEC)=-17401.446 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-13421.702 grad(E)=73.303 E(BOND)=462.827 E(ANGL)=132.267 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2381.183 E(ELEC)=-17364.995 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13458.748 grad(E)=73.288 E(BOND)=435.374 E(ANGL)=115.750 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2378.034 E(ELEC)=-17354.922 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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 | ------------------------------------------------------------------------------- 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 5767 X-PLOR> vector do (refx=x) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 559836 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 =-13458.748 grad(E)=73.288 E(BOND)=435.374 E(ANGL)=115.750 | | E(DIHE)=929.344 E(IMPR)=0.198 E(VDW )=2378.034 E(ELEC)=-17354.922 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=35.684 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13529.561 grad(E)=68.403 E(BOND)=434.309 E(ANGL)=115.636 | | E(DIHE)=929.327 E(IMPR)=0.198 E(VDW )=2308.587 E(ELEC)=-17355.093 | | E(HARM)=0.001 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=35.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13964.273 grad(E)=37.807 E(BOND)=425.541 E(ANGL)=114.736 | | E(DIHE)=929.173 E(IMPR)=26.755 E(VDW )=1858.326 E(ELEC)=-17356.601 | | E(HARM)=0.058 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=36.008 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14451.685 grad(E)=11.074 E(BOND)=406.262 E(ANGL)=113.556 | | E(DIHE)=928.687 E(IMPR)=27.148 E(VDW )=1388.599 E(ELEC)=-17360.803 | | E(HARM)=0.797 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=42.486 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14519.671 grad(E)=9.174 E(BOND)=399.075 E(ANGL)=113.940 | | E(DIHE)=928.420 E(IMPR)=27.370 E(VDW )=1320.766 E(ELEC)=-17362.873 | | E(HARM)=1.537 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=50.581 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14570.589 grad(E)=7.783 E(BOND)=370.632 E(ANGL)=111.795 | | E(DIHE)=927.966 E(IMPR)=26.245 E(VDW )=1308.826 E(ELEC)=-17369.213 | | E(HARM)=1.599 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=50.227 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14689.106 grad(E)=5.441 E(BOND)=343.917 E(ANGL)=117.191 | | E(DIHE)=925.657 E(IMPR)=21.700 E(VDW )=1251.819 E(ELEC)=-17401.505 | | E(HARM)=2.546 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=48.643 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14783.654 grad(E)=4.378 E(BOND)=339.755 E(ANGL)=113.686 | | E(DIHE)=923.805 E(IMPR)=18.561 E(VDW )=1200.006 E(ELEC)=-17429.211 | | E(HARM)=3.243 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=45.354 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-14881.245 grad(E)=6.643 E(BOND)=415.313 E(ANGL)=123.547 | | E(DIHE)=919.419 E(IMPR)=16.002 E(VDW )=1091.046 E(ELEC)=-17496.074 | | E(HARM)=6.999 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=38.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15076.534 grad(E)=5.578 E(BOND)=419.998 E(ANGL)=160.281 | | E(DIHE)=912.479 E(IMPR)=23.351 E(VDW )=954.382 E(ELEC)=-17607.242 | | E(HARM)=19.549 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=27.639 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.716 grad(E)=5.743 E(BOND)=423.699 E(ANGL)=162.550 | | E(DIHE)=912.271 E(IMPR)=23.711 E(VDW )=950.782 E(ELEC)=-17610.731 | | E(HARM)=20.093 E(CDIH)=13.537 E(NCS )=0.000 E(NOE )=27.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15204.393 grad(E)=5.674 E(BOND)=415.574 E(ANGL)=211.802 | | E(DIHE)=905.767 E(IMPR)=33.842 E(VDW )=866.451 E(ELEC)=-17713.961 | | E(HARM)=37.688 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=24.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-15206.046 grad(E)=5.115 E(BOND)=406.475 E(ANGL)=204.250 | | E(DIHE)=906.395 E(IMPR)=32.585 E(VDW )=873.959 E(ELEC)=-17703.509 | | E(HARM)=35.556 E(CDIH)=13.263 E(NCS )=0.000 E(NOE )=24.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15314.983 grad(E)=4.234 E(BOND)=363.710 E(ANGL)=229.064 | | E(DIHE)=902.735 E(IMPR)=41.235 E(VDW )=829.347 E(ELEC)=-17767.266 | | E(HARM)=51.838 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=24.793 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15316.267 grad(E)=4.597 E(BOND)=366.716 E(ANGL)=233.871 | | E(DIHE)=902.327 E(IMPR)=42.430 E(VDW )=824.580 E(ELEC)=-17774.919 | | E(HARM)=54.118 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=24.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15407.039 grad(E)=4.645 E(BOND)=368.934 E(ANGL)=236.557 | | E(DIHE)=900.888 E(IMPR)=48.493 E(VDW )=759.221 E(ELEC)=-17837.747 | | E(HARM)=72.567 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=40.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-15407.904 grad(E)=4.218 E(BOND)=363.066 E(ANGL)=235.270 | | E(DIHE)=901.005 E(IMPR)=47.889 E(VDW )=763.677 E(ELEC)=-17832.153 | | E(HARM)=70.735 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=38.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15492.343 grad(E)=3.524 E(BOND)=351.394 E(ANGL)=231.129 | | E(DIHE)=899.613 E(IMPR)=52.297 E(VDW )=729.376 E(ELEC)=-17900.926 | | E(HARM)=88.313 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=54.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15492.757 grad(E)=3.795 E(BOND)=354.555 E(ANGL)=231.816 | | E(DIHE)=899.516 E(IMPR)=52.678 E(VDW )=727.211 E(ELEC)=-17906.065 | | E(HARM)=89.780 E(CDIH)=2.000 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-15568.968 grad(E)=3.550 E(BOND)=354.847 E(ANGL)=222.619 | | E(DIHE)=898.063 E(IMPR)=56.153 E(VDW )=707.749 E(ELEC)=-17979.308 | | E(HARM)=109.942 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=59.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15569.839 grad(E)=3.950 E(BOND)=360.326 E(ANGL)=223.354 | | E(DIHE)=897.896 E(IMPR)=56.676 E(VDW )=705.759 E(ELEC)=-17988.004 | | E(HARM)=112.611 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=59.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-15643.807 grad(E)=3.735 E(BOND)=368.282 E(ANGL)=224.964 | | E(DIHE)=896.535 E(IMPR)=61.108 E(VDW )=695.250 E(ELEC)=-18082.820 | | E(HARM)=140.589 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=49.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15643.937 grad(E)=3.581 E(BOND)=366.001 E(ANGL)=224.188 | | E(DIHE)=896.586 E(IMPR)=60.880 E(VDW )=695.506 E(ELEC)=-18079.007 | | E(HARM)=139.343 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=49.827 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15702.286 grad(E)=3.195 E(BOND)=370.495 E(ANGL)=219.445 | | E(DIHE)=895.068 E(IMPR)=61.756 E(VDW )=701.447 E(ELEC)=-18150.082 | | E(HARM)=158.319 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=38.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15702.461 grad(E)=3.024 E(BOND)=368.170 E(ANGL)=219.162 | | E(DIHE)=895.144 E(IMPR)=61.668 E(VDW )=700.840 E(ELEC)=-18146.409 | | E(HARM)=157.251 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=38.742 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15750.682 grad(E)=2.814 E(BOND)=366.941 E(ANGL)=208.424 | | E(DIHE)=894.216 E(IMPR)=60.518 E(VDW )=711.477 E(ELEC)=-18196.845 | | E(HARM)=167.746 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=33.382 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15751.983 grad(E)=3.305 E(BOND)=372.024 E(ANGL)=207.828 | | E(DIHE)=894.054 E(IMPR)=60.399 E(VDW )=714.142 E(ELEC)=-18206.627 | | E(HARM)=169.978 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=32.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-15810.903 grad(E)=2.948 E(BOND)=375.189 E(ANGL)=195.503 | | E(DIHE)=893.387 E(IMPR)=58.136 E(VDW )=714.298 E(ELEC)=-18267.795 | | E(HARM)=182.560 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=33.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-15813.154 grad(E)=3.566 E(BOND)=383.630 E(ANGL)=195.218 | | E(DIHE)=893.276 E(IMPR)=57.803 E(VDW )=714.732 E(ELEC)=-18282.341 | | E(HARM)=185.913 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=34.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-15873.270 grad(E)=3.137 E(BOND)=378.573 E(ANGL)=197.697 | | E(DIHE)=892.330 E(IMPR)=54.840 E(VDW )=709.340 E(ELEC)=-18356.883 | | E(HARM)=203.179 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=43.644 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15873.286 grad(E)=3.087 E(BOND)=378.060 E(ANGL)=197.425 | | E(DIHE)=892.342 E(IMPR)=54.871 E(VDW )=709.353 E(ELEC)=-18355.679 | | E(HARM)=202.869 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=43.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-15916.511 grad(E)=3.064 E(BOND)=369.620 E(ANGL)=201.224 | | E(DIHE)=891.449 E(IMPR)=53.229 E(VDW )=711.507 E(ELEC)=-18412.492 | | E(HARM)=217.023 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=49.644 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15916.584 grad(E)=2.941 E(BOND)=368.670 E(ANGL)=200.760 | | E(DIHE)=891.482 E(IMPR)=53.276 E(VDW )=711.351 E(ELEC)=-18410.249 | | E(HARM)=216.420 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=49.383 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15958.853 grad(E)=2.578 E(BOND)=361.620 E(ANGL)=200.897 | | E(DIHE)=890.748 E(IMPR)=52.354 E(VDW )=717.314 E(ELEC)=-18463.678 | | E(HARM)=230.285 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=49.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15959.118 grad(E)=2.787 E(BOND)=363.475 E(ANGL)=201.494 | | E(DIHE)=890.687 E(IMPR)=52.313 E(VDW )=717.913 E(ELEC)=-18468.268 | | E(HARM)=231.567 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=49.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16003.435 grad(E)=2.655 E(BOND)=365.973 E(ANGL)=201.518 | | E(DIHE)=889.377 E(IMPR)=52.535 E(VDW )=724.207 E(ELEC)=-18532.156 | | E(HARM)=248.319 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=45.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16004.618 grad(E)=3.111 E(BOND)=371.374 E(ANGL)=203.057 | | E(DIHE)=889.141 E(IMPR)=52.688 E(VDW )=725.689 E(ELEC)=-18544.443 | | E(HARM)=251.781 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=44.406 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16052.073 grad(E)=2.740 E(BOND)=379.114 E(ANGL)=204.994 | | E(DIHE)=887.622 E(IMPR)=53.885 E(VDW )=734.075 E(ELEC)=-18623.136 | | E(HARM)=271.794 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=37.469 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16052.157 grad(E)=2.857 E(BOND)=380.732 E(ANGL)=205.516 | | E(DIHE)=887.563 E(IMPR)=53.975 E(VDW )=734.559 E(ELEC)=-18626.595 | | E(HARM)=272.745 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=37.198 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16094.003 grad(E)=2.637 E(BOND)=383.068 E(ANGL)=212.672 | | E(DIHE)=886.073 E(IMPR)=56.120 E(VDW )=738.739 E(ELEC)=-18698.588 | | E(HARM)=291.592 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=34.422 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16385.596 grad(E)=2.684 E(BOND)=383.068 E(ANGL)=212.672 | | E(DIHE)=886.073 E(IMPR)=56.120 E(VDW )=738.739 E(ELEC)=-18698.588 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=34.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16394.385 grad(E)=2.096 E(BOND)=377.149 E(ANGL)=210.946 | | E(DIHE)=885.954 E(IMPR)=56.047 E(VDW )=737.317 E(ELEC)=-18698.688 | | E(HARM)=0.006 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=35.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16406.229 grad(E)=2.094 E(BOND)=372.001 E(ANGL)=207.018 | | E(DIHE)=885.591 E(IMPR)=55.844 E(VDW )=733.267 E(ELEC)=-18698.999 | | E(HARM)=0.098 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=37.454 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16425.589 grad(E)=1.528 E(BOND)=364.050 E(ANGL)=202.049 | | E(DIHE)=885.228 E(IMPR)=56.031 E(VDW )=727.978 E(ELEC)=-18703.396 | | E(HARM)=0.266 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=40.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16433.867 grad(E)=2.234 E(BOND)=363.820 E(ANGL)=199.151 | | E(DIHE)=884.821 E(IMPR)=56.359 E(VDW )=722.931 E(ELEC)=-18708.639 | | E(HARM)=0.672 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=45.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16458.113 grad(E)=2.396 E(BOND)=360.792 E(ANGL)=198.118 | | E(DIHE)=883.965 E(IMPR)=57.304 E(VDW )=715.376 E(ELEC)=-18728.379 | | E(HARM)=2.072 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=50.384 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-16458.474 grad(E)=2.118 E(BOND)=359.168 E(ANGL)=197.500 | | E(DIHE)=884.050 E(IMPR)=57.173 E(VDW )=716.098 E(ELEC)=-18726.243 | | E(HARM)=1.870 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=49.808 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16483.515 grad(E)=1.970 E(BOND)=361.148 E(ANGL)=200.381 | | E(DIHE)=883.313 E(IMPR)=58.826 E(VDW )=712.691 E(ELEC)=-18754.793 | | E(HARM)=3.673 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=48.380 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16484.063 grad(E)=2.272 E(BOND)=363.943 E(ANGL)=201.749 | | E(DIHE)=883.193 E(IMPR)=59.158 E(VDW )=712.199 E(ELEC)=-18759.700 | | E(HARM)=4.072 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=48.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16511.552 grad(E)=2.188 E(BOND)=374.430 E(ANGL)=207.775 | | E(DIHE)=882.776 E(IMPR)=61.423 E(VDW )=716.004 E(ELEC)=-18805.392 | | E(HARM)=7.225 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=41.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16511.712 grad(E)=2.357 E(BOND)=376.701 E(ANGL)=208.647 | | E(DIHE)=882.744 E(IMPR)=61.636 E(VDW )=716.450 E(ELEC)=-18809.162 | | E(HARM)=7.546 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=41.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16541.554 grad(E)=2.257 E(BOND)=380.172 E(ANGL)=212.516 | | E(DIHE)=882.310 E(IMPR)=64.526 E(VDW )=728.709 E(ELEC)=-18858.026 | | E(HARM)=12.352 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=33.963 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16541.725 grad(E)=2.430 E(BOND)=381.891 E(ANGL)=213.224 | | E(DIHE)=882.277 E(IMPR)=64.786 E(VDW )=729.933 E(ELEC)=-18862.037 | | E(HARM)=12.823 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=33.439 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16571.871 grad(E)=2.423 E(BOND)=382.484 E(ANGL)=220.620 | | E(DIHE)=880.978 E(IMPR)=67.300 E(VDW )=736.964 E(ELEC)=-18913.888 | | E(HARM)=19.866 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=32.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16571.876 grad(E)=2.453 E(BOND)=382.770 E(ANGL)=220.777 | | E(DIHE)=880.962 E(IMPR)=67.335 E(VDW )=737.063 E(ELEC)=-18914.555 | | E(HARM)=19.971 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=32.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16607.438 grad(E)=2.333 E(BOND)=384.439 E(ANGL)=230.821 | | E(DIHE)=879.651 E(IMPR)=69.166 E(VDW )=734.231 E(ELEC)=-18973.864 | | E(HARM)=28.827 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=37.485 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16608.589 grad(E)=2.791 E(BOND)=388.932 E(ANGL)=234.244 | | E(DIHE)=879.392 E(IMPR)=69.605 E(VDW )=734.189 E(ELEC)=-18986.734 | | E(HARM)=31.037 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=38.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16646.770 grad(E)=2.584 E(BOND)=385.884 E(ANGL)=244.822 | | E(DIHE)=878.044 E(IMPR)=71.146 E(VDW )=736.116 E(ELEC)=-19056.878 | | E(HARM)=44.724 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=46.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16646.838 grad(E)=2.696 E(BOND)=386.852 E(ANGL)=245.546 | | E(DIHE)=877.988 E(IMPR)=71.224 E(VDW )=736.312 E(ELEC)=-19059.994 | | E(HARM)=45.405 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=46.762 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16686.109 grad(E)=2.624 E(BOND)=383.133 E(ANGL)=251.575 | | E(DIHE)=876.747 E(IMPR)=70.979 E(VDW )=743.893 E(ELEC)=-19126.125 | | E(HARM)=61.349 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=50.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16686.564 grad(E)=2.915 E(BOND)=385.695 E(ANGL)=253.028 | | E(DIHE)=876.608 E(IMPR)=70.980 E(VDW )=744.940 E(ELEC)=-19134.125 | | E(HARM)=63.480 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=50.984 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16732.351 grad(E)=2.686 E(BOND)=386.866 E(ANGL)=258.772 | | E(DIHE)=874.885 E(IMPR)=69.985 E(VDW )=760.744 E(ELEC)=-19217.178 | | E(HARM)=84.472 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=47.667 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16733.312 grad(E)=3.100 E(BOND)=391.778 E(ANGL)=260.993 | | E(DIHE)=874.604 E(IMPR)=69.887 E(VDW )=763.625 E(ELEC)=-19231.288 | | E(HARM)=88.402 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=47.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16781.296 grad(E)=2.724 E(BOND)=391.928 E(ANGL)=260.622 | | E(DIHE)=872.608 E(IMPR)=68.585 E(VDW )=790.640 E(ELEC)=-19324.126 | | E(HARM)=117.506 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=39.340 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16781.331 grad(E)=2.798 E(BOND)=392.831 E(ANGL)=260.842 | | E(DIHE)=872.554 E(IMPR)=68.563 E(VDW )=791.474 E(ELEC)=-19326.767 | | E(HARM)=118.406 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=39.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16816.677 grad(E)=2.907 E(BOND)=393.100 E(ANGL)=252.389 | | E(DIHE)=871.126 E(IMPR)=67.899 E(VDW )=816.949 E(ELEC)=-19400.163 | | E(HARM)=144.994 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=34.542 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-16817.011 grad(E)=2.643 E(BOND)=390.589 E(ANGL)=252.604 | | E(DIHE)=871.247 E(IMPR)=67.932 E(VDW )=814.536 E(ELEC)=-19393.647 | | E(HARM)=142.493 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=34.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16851.798 grad(E)=2.326 E(BOND)=395.372 E(ANGL)=245.161 | | E(DIHE)=870.044 E(IMPR)=67.209 E(VDW )=829.398 E(ELEC)=-19460.766 | | E(HARM)=164.390 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=34.776 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.110 grad(E)=2.552 E(BOND)=398.216 E(ANGL)=245.003 | | E(DIHE)=869.929 E(IMPR)=67.165 E(VDW )=831.025 E(ELEC)=-19467.803 | | E(HARM)=166.814 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=34.789 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16883.802 grad(E)=2.505 E(BOND)=406.690 E(ANGL)=232.924 | | E(DIHE)=869.082 E(IMPR)=66.638 E(VDW )=837.482 E(ELEC)=-19527.764 | | E(HARM)=189.764 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=39.188 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16883.825 grad(E)=2.440 E(BOND)=405.876 E(ANGL)=233.083 | | E(DIHE)=869.102 E(IMPR)=66.643 E(VDW )=837.277 E(ELEC)=-19526.179 | | E(HARM)=189.127 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=39.064 | | 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 =-16912.377 grad(E)=2.196 E(BOND)=401.605 E(ANGL)=223.688 | | E(DIHE)=867.866 E(IMPR)=66.735 E(VDW )=842.731 E(ELEC)=-19570.852 | | E(HARM)=209.383 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=44.862 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16912.378 grad(E)=2.183 E(BOND)=401.507 E(ANGL)=223.715 | | E(DIHE)=867.874 E(IMPR)=66.732 E(VDW )=842.688 E(ELEC)=-19570.568 | | E(HARM)=209.249 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=44.822 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16932.575 grad(E)=2.111 E(BOND)=394.527 E(ANGL)=221.732 | | E(DIHE)=866.867 E(IMPR)=67.588 E(VDW )=851.578 E(ELEC)=-19608.380 | | E(HARM)=224.526 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=47.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-16932.810 grad(E)=1.902 E(BOND)=393.590 E(ANGL)=221.553 | | E(DIHE)=866.962 E(IMPR)=67.485 E(VDW )=850.662 E(ELEC)=-19604.713 | | E(HARM)=222.988 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=47.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16950.760 grad(E)=1.800 E(BOND)=386.893 E(ANGL)=220.006 | | E(DIHE)=866.136 E(IMPR)=68.494 E(VDW )=856.139 E(ELEC)=-19627.495 | | E(HARM)=231.892 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=45.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16951.300 grad(E)=2.121 E(BOND)=387.820 E(ANGL)=220.230 | | E(DIHE)=865.973 E(IMPR)=68.730 E(VDW )=857.354 E(ELEC)=-19632.199 | | E(HARM)=233.810 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=45.615 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16974.138 grad(E)=1.630 E(BOND)=385.231 E(ANGL)=222.920 | | E(DIHE)=864.812 E(IMPR)=70.140 E(VDW )=860.820 E(ELEC)=-19665.519 | | E(HARM)=243.481 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=42.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.478 grad(E)=2.014 E(BOND)=388.219 E(ANGL)=224.871 | | E(DIHE)=864.480 E(IMPR)=70.643 E(VDW )=862.161 E(ELEC)=-19675.807 | | E(HARM)=246.652 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=41.166 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16994.026 grad(E)=2.347 E(BOND)=399.420 E(ANGL)=233.028 | | E(DIHE)=863.507 E(IMPR)=72.449 E(VDW )=864.263 E(ELEC)=-19724.433 | | E(HARM)=257.288 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=38.129 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25979 13.48558 16.38347 velocity [A/ps] : 0.00608 -0.00813 0.00223 ang. mom. [amu A/ps] :-102479.30102 -61001.24569 206282.40621 kin. ener. [Kcal/mol] : 0.03722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25979 13.48558 16.38347 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15538.991 E(kin)=1712.323 temperature=99.610 | | Etotal =-17251.314 grad(E)=2.433 E(BOND)=399.420 E(ANGL)=233.028 | | E(DIHE)=863.507 E(IMPR)=72.449 E(VDW )=864.263 E(ELEC)=-19724.433 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=38.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13951.674 E(kin)=1513.120 temperature=88.022 | | Etotal =-15464.794 grad(E)=16.405 E(BOND)=913.670 E(ANGL)=625.780 | | E(DIHE)=853.661 E(IMPR)=90.059 E(VDW )=810.752 E(ELEC)=-19393.560 | | E(HARM)=581.086 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=51.125 | | 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)=-14551.046 E(kin)=1462.845 temperature=85.098 | | Etotal =-16013.891 grad(E)=13.548 E(BOND)=730.074 E(ANGL)=504.859 | | E(DIHE)=857.831 E(IMPR)=82.708 E(VDW )=875.151 E(ELEC)=-19539.767 | | E(HARM)=426.007 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=45.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=502.108 E(kin)=172.918 temperature=10.059 | | Etotal =410.910 grad(E)=2.314 E(BOND)=97.155 E(ANGL)=86.121 | | E(DIHE)=4.390 E(IMPR)=4.406 E(VDW )=36.097 E(ELEC)=120.649 | | E(HARM)=191.976 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14175.780 E(kin)=1714.539 temperature=99.739 | | Etotal =-15890.320 grad(E)=15.675 E(BOND)=743.377 E(ANGL)=600.192 | | E(DIHE)=856.076 E(IMPR)=88.557 E(VDW )=919.096 E(ELEC)=-19655.724 | | E(HARM)=502.185 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=50.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14035.554 E(kin)=1763.730 temperature=102.601 | | Etotal =-15799.285 grad(E)=14.757 E(BOND)=779.781 E(ANGL)=568.798 | | E(DIHE)=854.034 E(IMPR)=91.039 E(VDW )=884.669 E(ELEC)=-19599.947 | | E(HARM)=569.236 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=49.339 | | 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)=79.096 E(kin)=123.808 temperature=7.202 | | Etotal =145.649 grad(E)=1.630 E(BOND)=88.262 E(ANGL)=62.920 | | E(DIHE)=2.011 E(IMPR)=1.279 E(VDW )=28.534 E(ELEC)=84.210 | | E(HARM)=35.732 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14293.300 E(kin)=1613.288 temperature=93.849 | | Etotal =-15906.588 grad(E)=14.153 E(BOND)=754.928 E(ANGL)=536.828 | | E(DIHE)=855.932 E(IMPR)=86.873 E(VDW )=879.910 E(ELEC)=-19569.857 | | E(HARM)=497.621 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=47.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=442.286 E(kin)=212.715 temperature=12.374 | | Etotal =326.411 grad(E)=2.091 E(BOND)=96.085 E(ANGL)=81.914 | | E(DIHE)=3.907 E(IMPR)=5.280 E(VDW )=32.882 E(ELEC)=108.301 | | E(HARM)=155.546 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=5.542 | | 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 562108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14146.945 E(kin)=1807.438 temperature=105.144 | | Etotal =-15954.383 grad(E)=13.626 E(BOND)=742.266 E(ANGL)=507.224 | | E(DIHE)=866.403 E(IMPR)=84.852 E(VDW )=843.846 E(ELEC)=-19566.365 | | E(HARM)=523.281 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=40.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14153.044 E(kin)=1717.171 temperature=99.892 | | Etotal =-15870.216 grad(E)=14.429 E(BOND)=766.830 E(ANGL)=554.233 | | E(DIHE)=861.860 E(IMPR)=85.179 E(VDW )=900.190 E(ELEC)=-19597.921 | | E(HARM)=509.285 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=46.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.778 E(kin)=101.680 temperature=5.915 | | Etotal =97.704 grad(E)=1.343 E(BOND)=75.288 E(ANGL)=44.713 | | E(DIHE)=3.750 E(IMPR)=1.665 E(VDW )=31.119 E(ELEC)=30.199 | | E(HARM)=11.047 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14246.548 E(kin)=1647.916 temperature=95.864 | | Etotal =-15894.464 grad(E)=14.245 E(BOND)=758.895 E(ANGL)=542.630 | | E(DIHE)=857.908 E(IMPR)=86.309 E(VDW )=886.670 E(ELEC)=-19579.212 | | E(HARM)=501.509 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=47.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=367.271 E(kin)=189.762 temperature=11.039 | | Etotal =272.957 grad(E)=1.879 E(BOND)=89.865 E(ANGL)=72.159 | | E(DIHE)=4.761 E(IMPR)=4.489 E(VDW )=33.690 E(ELEC)=91.096 | | E(HARM)=127.281 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=5.109 | | 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 562325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14255.964 E(kin)=1665.917 temperature=96.911 | | Etotal =-15921.881 grad(E)=14.782 E(BOND)=788.977 E(ANGL)=539.614 | | E(DIHE)=866.758 E(IMPR)=82.103 E(VDW )=883.984 E(ELEC)=-19640.127 | | E(HARM)=499.931 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=53.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14208.405 E(kin)=1735.791 temperature=100.976 | | Etotal =-15944.196 grad(E)=14.343 E(BOND)=748.116 E(ANGL)=538.431 | | E(DIHE)=868.191 E(IMPR)=84.886 E(VDW )=877.300 E(ELEC)=-19627.533 | | E(HARM)=515.747 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=47.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.831 E(kin)=71.440 temperature=4.156 | | Etotal =69.303 grad(E)=0.752 E(BOND)=58.445 E(ANGL)=29.196 | | E(DIHE)=1.298 E(IMPR)=2.114 E(VDW )=19.733 E(ELEC)=37.449 | | E(HARM)=6.595 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14237.012 E(kin)=1669.885 temperature=97.142 | | Etotal =-15906.897 grad(E)=14.269 E(BOND)=756.200 E(ANGL)=541.580 | | E(DIHE)=860.479 E(IMPR)=85.953 E(VDW )=884.327 E(ELEC)=-19591.292 | | E(HARM)=505.069 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=47.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=318.737 E(kin)=172.427 temperature=10.031 | | Etotal =239.883 grad(E)=1.671 E(BOND)=83.262 E(ANGL)=64.200 | | E(DIHE)=6.103 E(IMPR)=4.075 E(VDW )=31.066 E(ELEC)=83.739 | | E(HARM)=110.450 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=4.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26005 13.48560 16.38569 velocity [A/ps] : -0.02203 0.00129 -0.02454 ang. mom. [amu A/ps] : 47362.90674 -40689.09187 -12943.40847 kin. ener. [Kcal/mol] : 0.37535 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26005 13.48560 16.38569 velocity [A/ps] : 0.01656 0.02563 -0.03238 ang. mom. [amu A/ps] : -73012.23671 -82790.29716 121256.45585 kin. ener. [Kcal/mol] : 0.68204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26005 13.48560 16.38569 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12962.521 E(kin)=3459.292 temperature=201.236 | | Etotal =-16421.812 grad(E)=14.493 E(BOND)=788.977 E(ANGL)=539.614 | | E(DIHE)=866.758 E(IMPR)=82.103 E(VDW )=883.984 E(ELEC)=-19640.127 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=53.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10681.544 E(kin)=3233.208 temperature=188.084 | | Etotal =-13914.752 grad(E)=24.021 E(BOND)=1485.695 E(ANGL)=999.418 | | E(DIHE)=864.901 E(IMPR)=106.875 E(VDW )=807.139 E(ELEC)=-19278.945 | | E(HARM)=1038.552 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=56.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11585.935 E(kin)=3065.505 temperature=178.329 | | Etotal =-14651.440 grad(E)=21.589 E(BOND)=1251.180 E(ANGL)=869.100 | | E(DIHE)=864.561 E(IMPR)=94.866 E(VDW )=910.143 E(ELEC)=-19511.890 | | E(HARM)=809.735 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=55.733 | | 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)=734.086 E(kin)=209.333 temperature=12.177 | | Etotal =616.154 grad(E)=1.877 E(BOND)=131.528 E(ANGL)=110.039 | | E(DIHE)=3.697 E(IMPR)=8.969 E(VDW )=56.835 E(ELEC)=135.028 | | E(HARM)=353.868 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10776.665 E(kin)=3455.433 temperature=201.012 | | Etotal =-14232.098 grad(E)=23.962 E(BOND)=1394.858 E(ANGL)=1014.229 | | E(DIHE)=851.347 E(IMPR)=107.561 E(VDW )=994.568 E(ELEC)=-19534.976 | | E(HARM)=884.963 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=50.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10695.093 E(kin)=3460.996 temperature=201.335 | | Etotal =-14156.089 grad(E)=23.152 E(BOND)=1370.487 E(ANGL)=967.410 | | E(DIHE)=854.163 E(IMPR)=110.227 E(VDW )=890.963 E(ELEC)=-19369.858 | | E(HARM)=960.451 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.497 E(kin)=111.386 temperature=6.480 | | Etotal =115.749 grad(E)=0.946 E(BOND)=84.931 E(ANGL)=64.106 | | E(DIHE)=6.366 E(IMPR)=2.309 E(VDW )=60.692 E(ELEC)=78.083 | | E(HARM)=32.104 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11140.514 E(kin)=3263.250 temperature=189.832 | | Etotal =-14403.765 grad(E)=22.371 E(BOND)=1310.833 E(ANGL)=918.255 | | E(DIHE)=859.362 E(IMPR)=102.547 E(VDW )=900.553 E(ELEC)=-19440.874 | | E(HARM)=885.093 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=55.295 | | 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 100 steps ----------------------- | E(kin)+E(total)=684.375 E(kin)=259.262 temperature=15.082 | | Etotal =507.804 grad(E)=1.679 E(BOND)=125.758 E(ANGL)=102.593 | | E(DIHE)=7.357 E(IMPR)=10.093 E(VDW )=59.572 E(ELEC)=131.179 | | E(HARM)=262.308 E(CDIH)=1.399 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 | ------------------------------------------------------------------------------- NBONDS: found 562908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10761.629 E(kin)=3443.438 temperature=200.314 | | Etotal =-14205.068 grad(E)=22.878 E(BOND)=1355.499 E(ANGL)=953.124 | | E(DIHE)=859.821 E(IMPR)=105.482 E(VDW )=870.803 E(ELEC)=-19349.325 | | E(HARM)=930.703 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=61.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10806.392 E(kin)=3434.005 temperature=199.765 | | Etotal =-14240.397 grad(E)=22.938 E(BOND)=1356.663 E(ANGL)=957.342 | | E(DIHE)=858.106 E(IMPR)=102.165 E(VDW )=923.382 E(ELEC)=-19407.448 | | E(HARM)=905.260 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=57.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.281 E(kin)=90.328 temperature=5.255 | | Etotal =90.274 grad(E)=0.786 E(BOND)=77.528 E(ANGL)=43.880 | | E(DIHE)=2.781 E(IMPR)=2.242 E(VDW )=37.269 E(ELEC)=51.826 | | E(HARM)=21.471 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11029.140 E(kin)=3320.169 temperature=193.143 | | Etotal =-14349.309 grad(E)=22.560 E(BOND)=1326.110 E(ANGL)=931.284 | | E(DIHE)=858.943 E(IMPR)=102.419 E(VDW )=908.162 E(ELEC)=-19429.732 | | E(HARM)=891.815 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=55.908 | | 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 150 steps ----------------------- | E(kin)+E(total)=580.660 E(kin)=232.401 temperature=13.519 | | Etotal =424.920 grad(E)=1.469 E(BOND)=114.077 E(ANGL)=89.433 | | E(DIHE)=6.246 E(IMPR)=8.344 E(VDW )=54.265 E(ELEC)=112.319 | | E(HARM)=214.743 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10883.631 E(kin)=3541.535 temperature=206.021 | | Etotal =-14425.166 grad(E)=22.216 E(BOND)=1267.163 E(ANGL)=879.318 | | E(DIHE)=869.610 E(IMPR)=95.054 E(VDW )=937.444 E(ELEC)=-19382.709 | | E(HARM)=849.143 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=56.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10798.632 E(kin)=3461.245 temperature=201.350 | | Etotal =-14259.877 grad(E)=22.946 E(BOND)=1347.238 E(ANGL)=957.253 | | E(DIHE)=867.054 E(IMPR)=103.996 E(VDW )=904.194 E(ELEC)=-19397.992 | | E(HARM)=897.463 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=55.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.448 E(kin)=65.556 temperature=3.814 | | Etotal =77.584 grad(E)=0.489 E(BOND)=66.637 E(ANGL)=36.480 | | E(DIHE)=3.559 E(IMPR)=4.142 E(VDW )=25.270 E(ELEC)=55.176 | | E(HARM)=23.222 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=4.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10971.513 E(kin)=3355.438 temperature=195.195 | | Etotal =-14326.951 grad(E)=22.656 E(BOND)=1331.392 E(ANGL)=937.776 | | E(DIHE)=860.971 E(IMPR)=102.813 E(VDW )=907.170 E(ELEC)=-19421.797 | | E(HARM)=893.227 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=55.711 | | 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)=512.933 E(kin)=212.870 temperature=12.383 | | Etotal =372.052 grad(E)=1.306 E(BOND)=104.662 E(ANGL)=80.360 | | E(DIHE)=6.690 E(IMPR)=7.548 E(VDW )=48.694 E(ELEC)=102.038 | | E(HARM)=186.351 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25861 13.48688 16.39012 velocity [A/ps] : 0.00119 0.02083 0.02126 ang. mom. [amu A/ps] :-232785.02310 132608.33792 200788.91957 kin. ener. [Kcal/mol] : 0.30579 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25861 13.48688 16.39012 velocity [A/ps] : -0.00570 0.02194 0.00892 ang. mom. [amu A/ps] : -66129.13433 58850.17995 97729.47173 kin. ener. [Kcal/mol] : 0.20451 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25861 13.48688 16.39012 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10036.289 E(kin)=5238.020 temperature=304.710 | | Etotal =-15274.309 grad(E)=21.773 E(BOND)=1267.163 E(ANGL)=879.318 | | E(DIHE)=869.610 E(IMPR)=95.054 E(VDW )=937.444 E(ELEC)=-19382.709 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=56.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7186.030 E(kin)=4968.959 temperature=289.058 | | Etotal =-12154.990 grad(E)=29.576 E(BOND)=2080.918 E(ANGL)=1405.786 | | E(DIHE)=867.106 E(IMPR)=109.480 E(VDW )=815.866 E(ELEC)=-18924.380 | | E(HARM)=1425.060 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8368.016 E(kin)=4688.642 temperature=272.751 | | Etotal =-13056.658 grad(E)=27.628 E(BOND)=1812.990 E(ANGL)=1255.649 | | E(DIHE)=867.847 E(IMPR)=107.604 E(VDW )=902.599 E(ELEC)=-19177.574 | | E(HARM)=1106.224 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=60.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=938.966 E(kin)=241.154 temperature=14.029 | | Etotal =813.735 grad(E)=1.654 E(BOND)=159.416 E(ANGL)=123.135 | | E(DIHE)=3.487 E(IMPR)=4.321 E(VDW )=66.364 E(ELEC)=184.385 | | E(HARM)=480.070 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7362.643 E(kin)=5141.836 temperature=299.114 | | Etotal =-12504.479 grad(E)=29.929 E(BOND)=2019.974 E(ANGL)=1433.212 | | E(DIHE)=862.302 E(IMPR)=117.887 E(VDW )=1036.760 E(ELEC)=-19298.552 | | E(HARM)=1263.006 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=52.880 | | 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)=-7250.578 E(kin)=5192.578 temperature=302.066 | | Etotal =-12443.155 grad(E)=29.259 E(BOND)=1988.646 E(ANGL)=1359.584 | | E(DIHE)=865.661 E(IMPR)=113.355 E(VDW )=889.671 E(ELEC)=-19029.945 | | E(HARM)=1300.234 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=61.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.806 E(kin)=114.720 temperature=6.674 | | Etotal =128.339 grad(E)=0.797 E(BOND)=101.492 E(ANGL)=70.258 | | E(DIHE)=4.813 E(IMPR)=4.080 E(VDW )=64.219 E(ELEC)=113.976 | | E(HARM)=33.781 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=4.098 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7809.297 E(kin)=4940.610 temperature=287.409 | | Etotal =-12749.907 grad(E)=28.443 E(BOND)=1900.818 E(ANGL)=1307.617 | | E(DIHE)=866.754 E(IMPR)=110.480 E(VDW )=896.135 E(ELEC)=-19103.760 | | E(HARM)=1203.229 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=61.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=868.818 E(kin)=314.875 temperature=18.317 | | Etotal =658.342 grad(E)=1.533 E(BOND)=159.909 E(ANGL)=112.915 | | E(DIHE)=4.342 E(IMPR)=5.092 E(VDW )=65.620 E(ELEC)=170.126 | | E(HARM)=353.856 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7223.335 E(kin)=5166.536 temperature=300.551 | | Etotal =-12389.871 grad(E)=29.380 E(BOND)=1997.901 E(ANGL)=1318.196 | | E(DIHE)=872.423 E(IMPR)=121.410 E(VDW )=927.549 E(ELEC)=-18989.450 | | E(HARM)=1288.845 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=59.752 | | 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)=-7306.948 E(kin)=5133.378 temperature=298.622 | | Etotal =-12440.325 grad(E)=29.146 E(BOND)=1979.763 E(ANGL)=1364.404 | | E(DIHE)=871.244 E(IMPR)=121.790 E(VDW )=962.689 E(ELEC)=-19076.525 | | E(HARM)=1268.687 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=58.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.506 E(kin)=90.288 temperature=5.252 | | Etotal =107.143 grad(E)=0.700 E(BOND)=94.994 E(ANGL)=57.614 | | E(DIHE)=3.881 E(IMPR)=1.394 E(VDW )=48.880 E(ELEC)=96.020 | | E(HARM)=9.950 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7641.847 E(kin)=5004.866 temperature=291.147 | | Etotal =-12646.713 grad(E)=28.677 E(BOND)=1927.133 E(ANGL)=1326.546 | | E(DIHE)=868.251 E(IMPR)=114.250 E(VDW )=918.320 E(ELEC)=-19094.681 | | E(HARM)=1225.048 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=60.357 | | 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)=748.632 E(kin)=277.619 temperature=16.150 | | Etotal =560.417 grad(E)=1.357 E(BOND)=146.425 E(ANGL)=101.602 | | E(DIHE)=4.698 E(IMPR)=6.809 E(VDW )=68.201 E(ELEC)=150.111 | | E(HARM)=290.622 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7353.897 E(kin)=5307.154 temperature=308.731 | | Etotal =-12661.051 grad(E)=28.241 E(BOND)=1857.826 E(ANGL)=1298.115 | | E(DIHE)=881.147 E(IMPR)=104.435 E(VDW )=929.924 E(ELEC)=-19042.604 | | E(HARM)=1242.136 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=58.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7254.795 E(kin)=5181.906 temperature=301.445 | | Etotal =-12436.701 grad(E)=29.216 E(BOND)=1975.612 E(ANGL)=1356.761 | | E(DIHE)=877.817 E(IMPR)=115.425 E(VDW )=911.823 E(ELEC)=-19027.020 | | E(HARM)=1280.122 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=64.497 | | 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)=37.406 E(kin)=72.557 temperature=4.221 | | Etotal =89.846 grad(E)=0.505 E(BOND)=84.821 E(ANGL)=51.604 | | E(DIHE)=2.284 E(IMPR)=8.380 E(VDW )=16.514 E(ELEC)=51.122 | | E(HARM)=16.030 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.908 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7545.084 E(kin)=5049.126 temperature=293.721 | | Etotal =-12594.210 grad(E)=28.812 E(BOND)=1939.253 E(ANGL)=1334.100 | | E(DIHE)=870.642 E(IMPR)=114.544 E(VDW )=916.696 E(ELEC)=-19077.766 | | E(HARM)=1238.817 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=61.392 | | 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 200 steps ----------------------- | E(kin)+E(total)=669.908 E(kin)=254.946 temperature=14.831 | | Etotal =495.821 grad(E)=1.224 E(BOND)=135.349 E(ANGL)=92.624 | | E(DIHE)=5.917 E(IMPR)=7.252 E(VDW )=59.704 E(ELEC)=135.690 | | E(HARM)=252.940 E(CDIH)=2.549 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25651 13.48633 16.38698 velocity [A/ps] : -0.02098 0.00659 -0.01272 ang. mom. [amu A/ps] : 164341.02237-204441.02083 76504.86323 kin. ener. [Kcal/mol] : 0.22241 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25651 13.48633 16.38698 velocity [A/ps] : 0.03917 -0.01483 -0.01184 ang. mom. [amu A/ps] :-323687.49715-111434.25169 382165.69216 kin. ener. [Kcal/mol] : 0.65293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25651 13.48633 16.38698 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7057.507 E(kin)=6845.680 temperature=398.232 | | Etotal =-13903.187 grad(E)=27.749 E(BOND)=1857.826 E(ANGL)=1298.115 | | E(DIHE)=881.147 E(IMPR)=104.435 E(VDW )=929.924 E(ELEC)=-19042.604 | | E(HARM)=0.000 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=58.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3589.519 E(kin)=6687.003 temperature=389.001 | | Etotal =-10276.522 grad(E)=34.641 E(BOND)=2731.246 E(ANGL)=1731.928 | | E(DIHE)=870.424 E(IMPR)=131.834 E(VDW )=778.421 E(ELEC)=-18493.718 | | E(HARM)=1884.074 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=76.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5062.203 E(kin)=6307.485 temperature=366.923 | | Etotal =-11369.688 grad(E)=32.396 E(BOND)=2375.088 E(ANGL)=1636.492 | | E(DIHE)=876.515 E(IMPR)=116.038 E(VDW )=891.650 E(ELEC)=-18768.370 | | E(HARM)=1429.062 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=64.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1158.394 E(kin)=281.752 temperature=16.390 | | Etotal =1023.296 grad(E)=1.708 E(BOND)=189.211 E(ANGL)=129.333 | | E(DIHE)=3.479 E(IMPR)=7.365 E(VDW )=90.080 E(ELEC)=225.116 | | E(HARM)=627.502 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=6.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3690.574 E(kin)=6829.654 temperature=397.299 | | Etotal =-10520.228 grad(E)=34.915 E(BOND)=2662.402 E(ANGL)=1895.244 | | E(DIHE)=867.542 E(IMPR)=122.454 E(VDW )=1033.609 E(ELEC)=-18902.295 | | E(HARM)=1728.907 E(CDIH)=9.813 E(NCS )=0.000 E(NOE )=62.096 | | 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)=-3650.335 E(kin)=6896.864 temperature=401.209 | | Etotal =-10547.199 grad(E)=34.257 E(BOND)=2608.976 E(ANGL)=1802.735 | | E(DIHE)=869.400 E(IMPR)=131.879 E(VDW )=876.722 E(ELEC)=-18583.644 | | E(HARM)=1670.446 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=65.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.829 E(kin)=104.111 temperature=6.056 | | Etotal =113.148 grad(E)=0.703 E(BOND)=108.602 E(ANGL)=67.970 | | E(DIHE)=3.111 E(IMPR)=6.177 E(VDW )=75.148 E(ELEC)=147.016 | | E(HARM)=65.907 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4356.269 E(kin)=6602.174 temperature=384.066 | | Etotal =-10958.443 grad(E)=33.327 E(BOND)=2492.032 E(ANGL)=1719.613 | | E(DIHE)=872.958 E(IMPR)=123.959 E(VDW )=884.186 E(ELEC)=-18676.007 | | E(HARM)=1549.754 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=64.908 | | 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 100 steps ----------------------- | E(kin)+E(total)=1082.160 E(kin)=363.254 temperature=21.131 | | Etotal =836.116 grad(E)=1.604 E(BOND)=193.581 E(ANGL)=132.600 | | E(DIHE)=4.852 E(IMPR)=10.437 E(VDW )=83.286 E(ELEC)=211.368 | | E(HARM)=462.188 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3762.489 E(kin)=6825.503 temperature=397.058 | | Etotal =-10587.992 grad(E)=34.235 E(BOND)=2516.213 E(ANGL)=1808.248 | | E(DIHE)=882.738 E(IMPR)=118.417 E(VDW )=895.777 E(ELEC)=-18535.524 | | E(HARM)=1642.047 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=75.284 | | 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)=-3792.081 E(kin)=6886.530 temperature=400.608 | | Etotal =-10678.611 grad(E)=34.057 E(BOND)=2564.909 E(ANGL)=1789.724 | | E(DIHE)=872.172 E(IMPR)=124.512 E(VDW )=930.195 E(ELEC)=-18680.321 | | E(HARM)=1638.047 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=70.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.665 E(kin)=74.092 temperature=4.310 | | Etotal =74.283 grad(E)=0.457 E(BOND)=82.413 E(ANGL)=62.857 | | E(DIHE)=6.005 E(IMPR)=5.756 E(VDW )=51.116 E(ELEC)=91.958 | | E(HARM)=46.126 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=6.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4168.206 E(kin)=6696.960 temperature=389.580 | | Etotal =-10865.166 grad(E)=33.570 E(BOND)=2516.325 E(ANGL)=1742.983 | | E(DIHE)=872.696 E(IMPR)=124.143 E(VDW )=899.522 E(ELEC)=-18677.445 | | E(HARM)=1579.185 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=66.882 | | 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 150 steps ----------------------- | E(kin)+E(total)=923.100 E(kin)=328.279 temperature=19.097 | | Etotal =696.635 grad(E)=1.379 E(BOND)=168.602 E(ANGL)=118.874 | | E(DIHE)=5.278 E(IMPR)=9.151 E(VDW )=77.238 E(ELEC)=180.574 | | E(HARM)=380.596 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3802.797 E(kin)=7114.904 temperature=413.893 | | Etotal =-10917.701 grad(E)=32.805 E(BOND)=2446.411 E(ANGL)=1633.668 | | E(DIHE)=872.146 E(IMPR)=125.957 E(VDW )=967.498 E(ELEC)=-18622.173 | | E(HARM)=1580.745 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=66.804 | | 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)=-3763.540 E(kin)=6888.616 temperature=400.729 | | Etotal =-10652.156 grad(E)=34.035 E(BOND)=2562.117 E(ANGL)=1791.419 | | E(DIHE)=877.617 E(IMPR)=128.307 E(VDW )=895.341 E(ELEC)=-18614.753 | | E(HARM)=1634.327 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=61.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.818 E(kin)=80.865 temperature=4.704 | | Etotal =85.367 grad(E)=0.603 E(BOND)=97.807 E(ANGL)=60.724 | | E(DIHE)=3.187 E(IMPR)=4.312 E(VDW )=41.736 E(ELEC)=75.311 | | E(HARM)=19.153 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4067.040 E(kin)=6744.874 temperature=392.367 | | Etotal =-10811.913 grad(E)=33.686 E(BOND)=2527.773 E(ANGL)=1755.092 | | E(DIHE)=873.926 E(IMPR)=125.184 E(VDW )=898.477 E(ELEC)=-18661.772 | | E(HARM)=1592.970 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=65.653 | | 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 200 steps ----------------------- | E(kin)+E(total)=818.461 E(kin)=298.911 temperature=17.388 | | Etotal =611.805 grad(E)=1.248 E(BOND)=155.257 E(ANGL)=109.362 | | E(DIHE)=5.289 E(IMPR)=8.408 E(VDW )=70.093 E(ELEC)=163.126 | | E(HARM)=330.608 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=6.775 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25390 13.48044 16.38792 velocity [A/ps] : -0.00244 -0.02784 0.01945 ang. mom. [amu A/ps] :-197219.82896 216820.58987 -50081.57772 kin. ener. [Kcal/mol] : 0.39949 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25390 13.48044 16.38792 velocity [A/ps] : -0.05830 0.02167 0.00153 ang. mom. [amu A/ps] : 274334.62044-366870.27254 162972.81617 kin. ener. [Kcal/mol] : 1.33375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25390 13.48044 16.38792 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4003.854 E(kin)=8494.592 temperature=494.153 | | Etotal =-12498.446 grad(E)=32.300 E(BOND)=2446.411 E(ANGL)=1633.668 | | E(DIHE)=872.146 E(IMPR)=125.957 E(VDW )=967.498 E(ELEC)=-18622.173 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=66.804 | | 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 563116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-57.425 E(kin)=8327.422 temperature=484.429 | | Etotal =-8384.847 grad(E)=39.316 E(BOND)=3283.498 E(ANGL)=2253.323 | | E(DIHE)=886.366 E(IMPR)=149.731 E(VDW )=668.260 E(ELEC)=-18003.661 | | E(HARM)=2269.163 E(CDIH)=17.511 E(NCS )=0.000 E(NOE )=90.962 | | 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)=-1753.177 E(kin)=7947.605 temperature=462.334 | | Etotal =-9700.782 grad(E)=36.692 E(BOND)=2921.753 E(ANGL)=2041.368 | | E(DIHE)=879.900 E(IMPR)=135.797 E(VDW )=880.820 E(ELEC)=-18370.609 | | E(HARM)=1721.803 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=75.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1328.238 E(kin)=316.825 temperature=18.431 | | Etotal =1189.032 grad(E)=1.686 E(BOND)=208.052 E(ANGL)=162.179 | | E(DIHE)=5.907 E(IMPR)=9.032 E(VDW )=156.868 E(ELEC)=237.798 | | E(HARM)=771.170 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=8.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-199.062 E(kin)=8556.864 temperature=497.776 | | Etotal =-8755.926 grad(E)=39.169 E(BOND)=3219.036 E(ANGL)=2267.817 | | E(DIHE)=863.318 E(IMPR)=141.861 E(VDW )=947.597 E(ELEC)=-18302.461 | | E(HARM)=2009.657 E(CDIH)=24.842 E(NCS )=0.000 E(NOE )=72.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-83.081 E(kin)=8624.957 temperature=501.737 | | Etotal =-8708.038 grad(E)=38.529 E(BOND)=3182.247 E(ANGL)=2241.353 | | E(DIHE)=870.577 E(IMPR)=144.231 E(VDW )=853.465 E(ELEC)=-18139.791 | | E(HARM)=2048.504 E(CDIH)=13.662 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.487 E(kin)=93.765 temperature=5.455 | | Etotal =119.304 grad(E)=0.555 E(BOND)=78.939 E(ANGL)=74.591 | | E(DIHE)=7.304 E(IMPR)=4.598 E(VDW )=88.013 E(ELEC)=91.282 | | E(HARM)=72.837 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=8.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-918.129 E(kin)=8286.281 temperature=482.035 | | Etotal =-9204.410 grad(E)=37.610 E(BOND)=3052.000 E(ANGL)=2141.361 | | E(DIHE)=875.238 E(IMPR)=140.014 E(VDW )=867.143 E(ELEC)=-18255.200 | | E(HARM)=1885.154 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=76.672 | | 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)=1257.626 E(kin)=411.444 temperature=23.935 | | Etotal =980.000 grad(E)=1.555 E(BOND)=204.261 E(ANGL)=161.032 | | E(DIHE)=8.115 E(IMPR)=8.315 E(VDW )=127.922 E(ELEC)=213.914 | | E(HARM)=571.566 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=8.435 | | 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 563806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-178.354 E(kin)=8643.694 temperature=502.827 | | Etotal =-8822.049 grad(E)=38.133 E(BOND)=3062.205 E(ANGL)=2181.748 | | E(DIHE)=867.232 E(IMPR)=136.677 E(VDW )=880.307 E(ELEC)=-18022.136 | | E(HARM)=1970.512 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=84.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-221.495 E(kin)=8591.376 temperature=499.783 | | Etotal =-8812.870 grad(E)=38.322 E(BOND)=3141.741 E(ANGL)=2194.562 | | E(DIHE)=864.545 E(IMPR)=142.155 E(VDW )=912.123 E(ELEC)=-18172.342 | | E(HARM)=2015.312 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=74.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.717 E(kin)=65.874 temperature=3.832 | | Etotal =68.388 grad(E)=0.381 E(BOND)=72.369 E(ANGL)=58.031 | | E(DIHE)=1.434 E(IMPR)=1.537 E(VDW )=19.217 E(ELEC)=60.123 | | E(HARM)=19.178 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-685.918 E(kin)=8387.979 temperature=487.951 | | Etotal =-9073.897 grad(E)=37.848 E(BOND)=3081.914 E(ANGL)=2159.095 | | E(DIHE)=871.674 E(IMPR)=140.728 E(VDW )=882.136 E(ELEC)=-18227.581 | | E(HARM)=1928.540 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=75.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1078.148 E(kin)=367.408 temperature=21.373 | | Etotal =822.127 grad(E)=1.332 E(BOND)=177.061 E(ANGL)=137.982 | | E(DIHE)=8.366 E(IMPR)=6.921 E(VDW )=107.154 E(ELEC)=182.310 | | E(HARM)=470.828 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=7.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-321.868 E(kin)=8715.035 temperature=506.977 | | Etotal =-9036.902 grad(E)=37.988 E(BOND)=3083.250 E(ANGL)=2119.927 | | E(DIHE)=881.211 E(IMPR)=139.961 E(VDW )=887.970 E(ELEC)=-18167.819 | | E(HARM)=1938.173 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=73.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-223.466 E(kin)=8621.338 temperature=501.526 | | Etotal =-8844.805 grad(E)=38.324 E(BOND)=3147.675 E(ANGL)=2185.975 | | E(DIHE)=872.973 E(IMPR)=137.669 E(VDW )=884.965 E(ELEC)=-18148.378 | | E(HARM)=1983.834 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=77.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.766 E(kin)=59.017 temperature=3.433 | | Etotal =77.411 grad(E)=0.276 E(BOND)=71.266 E(ANGL)=32.262 | | E(DIHE)=3.170 E(IMPR)=6.981 E(VDW )=19.652 E(ELEC)=65.951 | | E(HARM)=32.617 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-570.305 E(kin)=8446.319 temperature=491.345 | | Etotal =-9016.624 grad(E)=37.967 E(BOND)=3098.354 E(ANGL)=2165.815 | | E(DIHE)=871.999 E(IMPR)=139.963 E(VDW )=882.843 E(ELEC)=-18207.780 | | E(HARM)=1942.363 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=76.380 | | 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 200 steps ----------------------- | E(kin)+E(total)=955.084 E(kin)=335.146 temperature=19.496 | | Etotal =719.902 grad(E)=1.180 E(BOND)=159.979 E(ANGL)=121.140 | | E(DIHE)=7.438 E(IMPR)=7.062 E(VDW )=93.325 E(ELEC)=164.897 | | E(HARM)=408.777 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=7.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.03005 -0.00559 -0.02424 ang. mom. [amu A/ps] :-144529.62270 74564.80271 62551.18282 kin. ener. [Kcal/mol] : 0.52444 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.01227 -0.01688 0.00915 ang. mom. [amu A/ps] : 442532.69501-241142.75213 202165.48378 kin. ener. [Kcal/mol] : 0.17890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 563334 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)=-510.142 E(kin)=8702.510 temperature=506.248 | | Etotal =-9212.653 grad(E)=37.542 E(BOND)=3083.250 E(ANGL)=2119.927 | | E(DIHE)=2643.634 E(IMPR)=139.961 E(VDW )=887.970 E(ELEC)=-18167.819 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=73.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-421.525 E(kin)=8739.651 temperature=508.409 | | Etotal =-9161.176 grad(E)=37.178 E(BOND)=2914.222 E(ANGL)=2383.808 | | E(DIHE)=2193.215 E(IMPR)=181.859 E(VDW )=771.484 E(ELEC)=-17728.887 | | E(HARM)=0.000 E(CDIH)=23.412 E(NCS )=0.000 E(NOE )=99.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-439.704 E(kin)=8584.588 temperature=499.389 | | Etotal =-9024.292 grad(E)=37.505 E(BOND)=3024.698 E(ANGL)=2365.695 | | E(DIHE)=2370.203 E(IMPR)=167.767 E(VDW )=938.519 E(ELEC)=-17994.900 | | E(HARM)=0.000 E(CDIH)=18.697 E(NCS )=0.000 E(NOE )=85.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.686 E(kin)=114.540 temperature=6.663 | | Etotal =150.501 grad(E)=0.348 E(BOND)=72.129 E(ANGL)=94.742 | | E(DIHE)=120.547 E(IMPR)=8.428 E(VDW )=77.109 E(ELEC)=171.315 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-869.616 E(kin)=8605.437 temperature=500.601 | | Etotal =-9475.054 grad(E)=37.408 E(BOND)=2900.836 E(ANGL)=2461.155 | | E(DIHE)=2042.072 E(IMPR)=181.150 E(VDW )=502.705 E(ELEC)=-17698.956 | | E(HARM)=0.000 E(CDIH)=30.792 E(NCS )=0.000 E(NOE )=105.191 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-684.210 E(kin)=8649.033 temperature=503.138 | | Etotal =-9333.244 grad(E)=37.232 E(BOND)=2955.216 E(ANGL)=2399.715 | | E(DIHE)=2090.553 E(IMPR)=176.864 E(VDW )=586.722 E(ELEC)=-17664.682 | | E(HARM)=0.000 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=102.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.634 E(kin)=80.596 temperature=4.688 | | Etotal =137.167 grad(E)=0.403 E(BOND)=59.869 E(ANGL)=51.065 | | E(DIHE)=40.297 E(IMPR)=5.413 E(VDW )=74.226 E(ELEC)=63.034 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=8.664 | | 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)=-561.957 E(kin)=8616.810 temperature=501.263 | | Etotal =-9178.768 grad(E)=37.369 E(BOND)=2989.957 E(ANGL)=2382.705 | | E(DIHE)=2230.378 E(IMPR)=172.315 E(VDW )=762.621 E(ELEC)=-17829.791 | | E(HARM)=0.000 E(CDIH)=19.113 E(NCS )=0.000 E(NOE )=93.934 | | 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)=173.320 E(kin)=104.143 temperature=6.058 | | Etotal =211.176 grad(E)=0.401 E(BOND)=74.836 E(ANGL)=77.982 | | E(DIHE)=166.219 E(IMPR)=8.417 E(VDW )=191.489 E(ELEC)=209.576 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=11.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1146.921 E(kin)=8660.450 temperature=503.802 | | Etotal =-9807.371 grad(E)=37.239 E(BOND)=2853.928 E(ANGL)=2468.839 | | E(DIHE)=1980.530 E(IMPR)=192.607 E(VDW )=552.247 E(ELEC)=-17976.801 | | E(HARM)=0.000 E(CDIH)=20.263 E(NCS )=0.000 E(NOE )=101.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1014.020 E(kin)=8632.118 temperature=502.154 | | Etotal =-9646.139 grad(E)=36.911 E(BOND)=2910.052 E(ANGL)=2460.398 | | E(DIHE)=2005.178 E(IMPR)=186.295 E(VDW )=522.950 E(ELEC)=-17846.189 | | E(HARM)=0.000 E(CDIH)=18.711 E(NCS )=0.000 E(NOE )=96.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.064 E(kin)=67.350 temperature=3.918 | | Etotal =109.384 grad(E)=0.521 E(BOND)=54.078 E(ANGL)=64.471 | | E(DIHE)=21.979 E(IMPR)=5.987 E(VDW )=14.010 E(ELEC)=82.065 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=5.314 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-712.645 E(kin)=8621.913 temperature=501.560 | | Etotal =-9334.558 grad(E)=37.216 E(BOND)=2963.322 E(ANGL)=2408.603 | | E(DIHE)=2155.311 E(IMPR)=176.975 E(VDW )=682.730 E(ELEC)=-17835.257 | | E(HARM)=0.000 E(CDIH)=18.979 E(NCS )=0.000 E(NOE )=94.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=259.956 E(kin)=93.780 temperature=5.455 | | Etotal =286.810 grad(E)=0.494 E(BOND)=78.277 E(ANGL)=82.347 | | E(DIHE)=172.772 E(IMPR)=10.130 E(VDW )=193.069 E(ELEC)=177.725 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=10.207 | | 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 572743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1330.570 E(kin)=8551.520 temperature=497.465 | | Etotal =-9882.090 grad(E)=37.165 E(BOND)=2916.033 E(ANGL)=2469.672 | | E(DIHE)=2009.981 E(IMPR)=187.429 E(VDW )=730.408 E(ELEC)=-18305.632 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=96.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1298.568 E(kin)=8615.623 temperature=501.194 | | Etotal =-9914.192 grad(E)=36.588 E(BOND)=2860.256 E(ANGL)=2421.653 | | E(DIHE)=1992.129 E(IMPR)=192.133 E(VDW )=655.141 E(ELEC)=-18151.090 | | E(HARM)=0.000 E(CDIH)=16.399 E(NCS )=0.000 E(NOE )=99.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.573 E(kin)=69.010 temperature=4.015 | | Etotal =75.365 grad(E)=0.483 E(BOND)=63.154 E(ANGL)=56.678 | | E(DIHE)=12.323 E(IMPR)=5.276 E(VDW )=49.350 E(ELEC)=83.197 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=5.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-859.126 E(kin)=8620.341 temperature=501.468 | | Etotal =-9479.466 grad(E)=37.059 E(BOND)=2937.556 E(ANGL)=2411.866 | | E(DIHE)=2114.516 E(IMPR)=180.765 E(VDW )=675.833 E(ELEC)=-17914.216 | | E(HARM)=0.000 E(CDIH)=18.334 E(NCS )=0.000 E(NOE )=95.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=340.098 E(kin)=88.284 temperature=5.136 | | Etotal =355.120 grad(E)=0.561 E(BOND)=87.088 E(ANGL)=76.947 | | E(DIHE)=165.585 E(IMPR)=11.269 E(VDW )=169.435 E(ELEC)=210.055 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=9.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1501.383 E(kin)=8514.742 temperature=495.326 | | Etotal =-10016.125 grad(E)=36.902 E(BOND)=2930.732 E(ANGL)=2479.455 | | E(DIHE)=1963.450 E(IMPR)=193.251 E(VDW )=758.797 E(ELEC)=-18458.565 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=103.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1431.057 E(kin)=8615.047 temperature=501.161 | | Etotal =-10046.105 grad(E)=36.477 E(BOND)=2853.568 E(ANGL)=2446.670 | | E(DIHE)=1988.839 E(IMPR)=193.966 E(VDW )=709.444 E(ELEC)=-18355.898 | | E(HARM)=0.000 E(CDIH)=20.914 E(NCS )=0.000 E(NOE )=96.392 | | 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)=60.656 E(kin)=53.505 temperature=3.113 | | Etotal =78.439 grad(E)=0.379 E(BOND)=50.317 E(ANGL)=40.958 | | E(DIHE)=20.114 E(IMPR)=4.046 E(VDW )=31.906 E(ELEC)=57.005 | | E(HARM)=0.000 E(CDIH)=4.512 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-973.512 E(kin)=8619.282 temperature=501.407 | | Etotal =-9592.794 grad(E)=36.943 E(BOND)=2920.758 E(ANGL)=2418.827 | | E(DIHE)=2089.380 E(IMPR)=183.405 E(VDW )=682.555 E(ELEC)=-18002.552 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=95.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=381.584 E(kin)=82.536 temperature=4.801 | | Etotal =391.780 grad(E)=0.579 E(BOND)=87.763 E(ANGL)=72.567 | | E(DIHE)=156.662 E(IMPR)=11.522 E(VDW )=152.810 E(ELEC)=259.156 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=9.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1805.592 E(kin)=8533.849 temperature=496.437 | | Etotal =-10339.440 grad(E)=36.288 E(BOND)=2844.146 E(ANGL)=2449.454 | | E(DIHE)=1939.319 E(IMPR)=205.548 E(VDW )=556.174 E(ELEC)=-18467.181 | | E(HARM)=0.000 E(CDIH)=25.231 E(NCS )=0.000 E(NOE )=107.870 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1636.879 E(kin)=8631.928 temperature=502.142 | | Etotal =-10268.807 grad(E)=36.191 E(BOND)=2818.755 E(ANGL)=2411.105 | | E(DIHE)=1935.219 E(IMPR)=207.763 E(VDW )=690.639 E(ELEC)=-18461.676 | | E(HARM)=0.000 E(CDIH)=25.484 E(NCS )=0.000 E(NOE )=103.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.767 E(kin)=57.446 temperature=3.342 | | Etotal =116.822 grad(E)=0.333 E(BOND)=52.991 E(ANGL)=39.709 | | E(DIHE)=7.219 E(IMPR)=7.413 E(VDW )=62.443 E(ELEC)=33.452 | | E(HARM)=0.000 E(CDIH)=6.498 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 300 steps ----------------------------- | E(kin)+E(total)=-1084.073 E(kin)=8621.390 temperature=501.529 | | Etotal =-9705.463 grad(E)=36.817 E(BOND)=2903.758 E(ANGL)=2417.540 | | E(DIHE)=2063.687 E(IMPR)=187.465 E(VDW )=683.903 E(ELEC)=-18079.073 | | E(HARM)=0.000 E(CDIH)=19.956 E(NCS )=0.000 E(NOE )=97.303 | | 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 300 steps ----------------------- | E(kin)+E(total)=429.088 E(kin)=79.051 temperature=4.599 | | Etotal =440.063 grad(E)=0.613 E(BOND)=91.279 E(ANGL)=68.260 | | E(DIHE)=154.149 E(IMPR)=14.219 E(VDW )=141.838 E(ELEC)=292.287 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1730.526 E(kin)=8581.117 temperature=499.187 | | Etotal =-10311.643 grad(E)=35.840 E(BOND)=2800.438 E(ANGL)=2488.204 | | E(DIHE)=1952.805 E(IMPR)=213.017 E(VDW )=614.543 E(ELEC)=-18492.054 | | E(HARM)=0.000 E(CDIH)=14.299 E(NCS )=0.000 E(NOE )=97.104 | | 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)=-1758.657 E(kin)=8585.389 temperature=499.435 | | Etotal =-10344.046 grad(E)=36.072 E(BOND)=2800.358 E(ANGL)=2419.724 | | E(DIHE)=1972.321 E(IMPR)=208.048 E(VDW )=542.493 E(ELEC)=-18412.201 | | E(HARM)=0.000 E(CDIH)=20.997 E(NCS )=0.000 E(NOE )=104.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.071 E(kin)=45.910 temperature=2.671 | | Etotal =54.905 grad(E)=0.280 E(BOND)=40.321 E(ANGL)=39.515 | | E(DIHE)=15.170 E(IMPR)=5.801 E(VDW )=36.331 E(ELEC)=49.796 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=10.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1180.442 E(kin)=8616.247 temperature=501.230 | | Etotal =-9796.689 grad(E)=36.711 E(BOND)=2888.986 E(ANGL)=2417.852 | | E(DIHE)=2050.635 E(IMPR)=190.405 E(VDW )=663.701 E(ELEC)=-18126.662 | | E(HARM)=0.000 E(CDIH)=20.104 E(NCS )=0.000 E(NOE )=98.290 | | 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 350 steps ----------------------- | E(kin)+E(total)=462.279 E(kin)=76.264 temperature=4.436 | | Etotal =465.139 grad(E)=0.634 E(BOND)=93.182 E(ANGL)=64.942 | | E(DIHE)=146.364 E(IMPR)=15.166 E(VDW )=141.001 E(ELEC)=295.246 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=10.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1821.010 E(kin)=8616.038 temperature=501.218 | | Etotal =-10437.048 grad(E)=35.948 E(BOND)=2807.024 E(ANGL)=2481.791 | | E(DIHE)=1922.919 E(IMPR)=206.264 E(VDW )=672.044 E(ELEC)=-18644.182 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=96.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.812 E(kin)=8607.245 temperature=500.707 | | Etotal =-10384.057 grad(E)=36.108 E(BOND)=2803.423 E(ANGL)=2438.017 | | E(DIHE)=1928.546 E(IMPR)=202.966 E(VDW )=674.898 E(ELEC)=-18546.818 | | E(HARM)=0.000 E(CDIH)=24.944 E(NCS )=0.000 E(NOE )=89.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.919 E(kin)=46.117 temperature=2.683 | | Etotal =70.220 grad(E)=0.309 E(BOND)=47.550 E(ANGL)=55.362 | | E(DIHE)=11.848 E(IMPR)=5.790 E(VDW )=46.361 E(ELEC)=83.776 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1254.989 E(kin)=8615.122 temperature=501.165 | | Etotal =-9870.110 grad(E)=36.635 E(BOND)=2878.291 E(ANGL)=2420.372 | | E(DIHE)=2035.374 E(IMPR)=191.975 E(VDW )=665.101 E(ELEC)=-18179.182 | | E(HARM)=0.000 E(CDIH)=20.709 E(NCS )=0.000 E(NOE )=97.250 | | 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 400 steps ----------------------- | E(kin)+E(total)=475.674 E(kin)=73.238 temperature=4.260 | | Etotal =477.138 grad(E)=0.635 E(BOND)=93.172 E(ANGL)=64.170 | | E(DIHE)=142.802 E(IMPR)=14.923 E(VDW )=132.960 E(ELEC)=310.579 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2138.502 E(kin)=8699.379 temperature=506.066 | | Etotal =-10837.881 grad(E)=35.119 E(BOND)=2729.513 E(ANGL)=2297.510 | | E(DIHE)=1945.929 E(IMPR)=188.633 E(VDW )=624.134 E(ELEC)=-18756.243 | | E(HARM)=0.000 E(CDIH)=23.307 E(NCS )=0.000 E(NOE )=109.336 | | 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)=-1995.735 E(kin)=8634.723 temperature=502.305 | | Etotal =-10630.458 grad(E)=36.015 E(BOND)=2786.001 E(ANGL)=2393.635 | | E(DIHE)=1933.803 E(IMPR)=192.690 E(VDW )=608.275 E(ELEC)=-18661.426 | | E(HARM)=0.000 E(CDIH)=20.359 E(NCS )=0.000 E(NOE )=96.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.182 E(kin)=50.367 temperature=2.930 | | Etotal =107.728 grad(E)=0.451 E(BOND)=47.033 E(ANGL)=52.561 | | E(DIHE)=6.959 E(IMPR)=9.683 E(VDW )=39.326 E(ELEC)=47.210 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=7.778 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1337.294 E(kin)=8617.299 temperature=501.292 | | Etotal =-9954.593 grad(E)=36.566 E(BOND)=2868.036 E(ANGL)=2417.401 | | E(DIHE)=2024.088 E(IMPR)=192.055 E(VDW )=658.787 E(ELEC)=-18232.765 | | E(HARM)=0.000 E(CDIH)=20.671 E(NCS )=0.000 E(NOE )=97.134 | | 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 450 steps ----------------------- | E(kin)+E(total)=506.415 E(kin)=71.328 temperature=4.149 | | Etotal =510.641 grad(E)=0.647 E(BOND)=93.826 E(ANGL)=63.544 | | E(DIHE)=138.387 E(IMPR)=14.437 E(VDW )=127.299 E(ELEC)=330.088 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2186.411 E(kin)=8677.706 temperature=504.806 | | Etotal =-10864.116 grad(E)=35.112 E(BOND)=2780.200 E(ANGL)=2343.434 | | E(DIHE)=1915.209 E(IMPR)=177.707 E(VDW )=507.305 E(ELEC)=-18713.487 | | E(HARM)=0.000 E(CDIH)=26.409 E(NCS )=0.000 E(NOE )=99.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.611 E(kin)=8600.787 temperature=500.331 | | Etotal =-10711.398 grad(E)=35.826 E(BOND)=2763.501 E(ANGL)=2405.133 | | E(DIHE)=1928.898 E(IMPR)=185.114 E(VDW )=584.737 E(ELEC)=-18695.260 | | E(HARM)=0.000 E(CDIH)=19.324 E(NCS )=0.000 E(NOE )=97.155 | | 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)=53.359 E(kin)=52.995 temperature=3.083 | | Etotal =77.542 grad(E)=0.339 E(BOND)=33.018 E(ANGL)=55.679 | | E(DIHE)=6.653 E(IMPR)=4.685 E(VDW )=41.135 E(ELEC)=31.972 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1414.625 E(kin)=8615.648 temperature=501.195 | | Etotal =-10030.274 grad(E)=36.492 E(BOND)=2857.583 E(ANGL)=2416.175 | | E(DIHE)=2014.569 E(IMPR)=191.361 E(VDW )=651.382 E(ELEC)=-18279.014 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=97.136 | | 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 500 steps ----------------------- | E(kin)+E(total)=533.776 E(kin)=69.888 temperature=4.066 | | Etotal =535.563 grad(E)=0.662 E(BOND)=94.950 E(ANGL)=62.910 | | E(DIHE)=134.371 E(IMPR)=13.932 E(VDW )=123.479 E(ELEC)=342.660 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=9.560 | | 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 631384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2217.426 E(kin)=8685.212 temperature=505.242 | | Etotal =-10902.638 grad(E)=35.234 E(BOND)=2753.446 E(ANGL)=2383.391 | | E(DIHE)=1944.308 E(IMPR)=186.038 E(VDW )=506.706 E(ELEC)=-18783.868 | | E(HARM)=0.000 E(CDIH)=23.542 E(NCS )=0.000 E(NOE )=83.800 | | 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)=-2191.571 E(kin)=8599.601 temperature=500.262 | | Etotal =-10791.172 grad(E)=35.684 E(BOND)=2744.476 E(ANGL)=2363.120 | | E(DIHE)=1927.972 E(IMPR)=185.401 E(VDW )=549.930 E(ELEC)=-18682.178 | | E(HARM)=0.000 E(CDIH)=24.501 E(NCS )=0.000 E(NOE )=95.606 | | 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)=14.337 E(kin)=50.897 temperature=2.961 | | Etotal =55.155 grad(E)=0.385 E(BOND)=43.568 E(ANGL)=46.220 | | E(DIHE)=12.425 E(IMPR)=5.245 E(VDW )=14.334 E(ELEC)=37.579 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=10.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1485.257 E(kin)=8614.189 temperature=501.111 | | Etotal =-10099.446 grad(E)=36.419 E(BOND)=2847.300 E(ANGL)=2411.351 | | E(DIHE)=2006.697 E(IMPR)=190.819 E(VDW )=642.159 E(ELEC)=-18315.665 | | E(HARM)=0.000 E(CDIH)=20.896 E(NCS )=0.000 E(NOE )=96.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=555.808 E(kin)=68.535 temperature=3.987 | | Etotal =555.767 grad(E)=0.682 E(BOND)=97.087 E(ANGL)=63.440 | | E(DIHE)=130.568 E(IMPR)=13.487 E(VDW )=121.369 E(ELEC)=346.847 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2334.962 E(kin)=8644.578 temperature=502.878 | | Etotal =-10979.540 grad(E)=35.585 E(BOND)=2755.143 E(ANGL)=2406.729 | | E(DIHE)=1886.974 E(IMPR)=193.157 E(VDW )=563.600 E(ELEC)=-18897.068 | | E(HARM)=0.000 E(CDIH)=18.359 E(NCS )=0.000 E(NOE )=93.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.277 E(kin)=8610.501 temperature=500.896 | | Etotal =-10944.779 grad(E)=35.567 E(BOND)=2727.504 E(ANGL)=2424.430 | | E(DIHE)=1912.859 E(IMPR)=193.226 E(VDW )=530.979 E(ELEC)=-18855.109 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=99.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.157 E(kin)=51.528 temperature=2.998 | | Etotal =54.162 grad(E)=0.363 E(BOND)=35.419 E(ANGL)=37.866 | | E(DIHE)=15.717 E(IMPR)=9.443 E(VDW )=29.737 E(ELEC)=59.229 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1556.009 E(kin)=8613.882 temperature=501.093 | | Etotal =-10169.891 grad(E)=36.348 E(BOND)=2837.317 E(ANGL)=2412.441 | | E(DIHE)=1998.877 E(IMPR)=191.019 E(VDW )=632.894 E(ELEC)=-18360.619 | | E(HARM)=0.000 E(CDIH)=20.935 E(NCS )=0.000 E(NOE )=97.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=581.726 E(kin)=67.290 temperature=3.914 | | Etotal =581.351 grad(E)=0.702 E(BOND)=99.202 E(ANGL)=61.821 | | E(DIHE)=127.752 E(IMPR)=13.214 E(VDW )=120.502 E(ELEC)=364.416 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2418.742 E(kin)=8652.071 temperature=503.314 | | Etotal =-11070.812 grad(E)=35.519 E(BOND)=2715.552 E(ANGL)=2347.233 | | E(DIHE)=1906.067 E(IMPR)=183.392 E(VDW )=581.309 E(ELEC)=-18918.983 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=98.245 | | 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)=-2408.790 E(kin)=8606.252 temperature=500.649 | | Etotal =-11015.042 grad(E)=35.397 E(BOND)=2712.886 E(ANGL)=2407.263 | | E(DIHE)=1900.395 E(IMPR)=192.122 E(VDW )=589.373 E(ELEC)=-18931.421 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=96.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.191 E(kin)=53.596 temperature=3.118 | | Etotal =54.497 grad(E)=0.204 E(BOND)=48.082 E(ANGL)=55.414 | | E(DIHE)=5.179 E(IMPR)=4.063 E(VDW )=17.591 E(ELEC)=36.903 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=2.594 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1621.607 E(kin)=8613.295 temperature=501.059 | | Etotal =-10234.902 grad(E)=36.275 E(BOND)=2827.746 E(ANGL)=2412.043 | | E(DIHE)=1991.301 E(IMPR)=191.104 E(VDW )=629.546 E(ELEC)=-18404.527 | | E(HARM)=0.000 E(CDIH)=20.719 E(NCS )=0.000 E(NOE )=97.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=603.408 E(kin)=66.368 temperature=3.861 | | Etotal =602.426 grad(E)=0.723 E(BOND)=101.791 E(ANGL)=61.368 | | E(DIHE)=125.523 E(IMPR)=12.749 E(VDW )=116.456 E(ELEC)=381.868 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2572.222 E(kin)=8625.045 temperature=501.742 | | Etotal =-11197.266 grad(E)=35.248 E(BOND)=2667.131 E(ANGL)=2348.838 | | E(DIHE)=1890.070 E(IMPR)=192.193 E(VDW )=588.192 E(ELEC)=-18990.007 | | E(HARM)=0.000 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=82.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.328 E(kin)=8612.922 temperature=501.037 | | Etotal =-11075.250 grad(E)=35.370 E(BOND)=2710.137 E(ANGL)=2371.609 | | E(DIHE)=1889.085 E(IMPR)=189.572 E(VDW )=634.104 E(ELEC)=-18974.682 | | E(HARM)=0.000 E(CDIH)=17.746 E(NCS )=0.000 E(NOE )=87.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.140 E(kin)=36.699 temperature=2.135 | | Etotal =67.921 grad(E)=0.196 E(BOND)=36.884 E(ANGL)=41.974 | | E(DIHE)=8.739 E(IMPR)=2.851 E(VDW )=24.234 E(ELEC)=72.879 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1681.659 E(kin)=8613.268 temperature=501.057 | | Etotal =-10294.927 grad(E)=36.210 E(BOND)=2819.345 E(ANGL)=2409.155 | | E(DIHE)=1984.000 E(IMPR)=190.995 E(VDW )=629.872 E(ELEC)=-18445.252 | | E(HARM)=0.000 E(CDIH)=20.506 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 700 steps ----------------------- | E(kin)+E(total)=620.575 E(kin)=64.702 temperature=3.764 | | Etotal =619.809 grad(E)=0.737 E(BOND)=103.130 E(ANGL)=61.084 | | E(DIHE)=123.810 E(IMPR)=12.315 E(VDW )=112.413 E(ELEC)=396.671 | | E(HARM)=0.000 E(CDIH)=6.291 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 | ------------------------------------------------------------------------------- NBONDS: found 668614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2609.006 E(kin)=8512.109 temperature=495.172 | | Etotal =-11121.115 grad(E)=35.591 E(BOND)=2710.624 E(ANGL)=2372.983 | | E(DIHE)=1885.246 E(IMPR)=195.820 E(VDW )=543.597 E(ELEC)=-18959.390 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=107.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.168 E(kin)=8597.537 temperature=500.142 | | Etotal =-11158.705 grad(E)=35.270 E(BOND)=2700.718 E(ANGL)=2365.076 | | E(DIHE)=1888.962 E(IMPR)=189.411 E(VDW )=570.979 E(ELEC)=-18990.640 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=99.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.274 E(kin)=38.003 temperature=2.211 | | Etotal =54.319 grad(E)=0.133 E(BOND)=40.691 E(ANGL)=26.511 | | E(DIHE)=10.924 E(IMPR)=3.159 E(VDW )=14.131 E(ELEC)=61.253 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=10.036 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1740.293 E(kin)=8612.220 temperature=500.996 | | Etotal =-10352.512 grad(E)=36.148 E(BOND)=2811.437 E(ANGL)=2406.216 | | E(DIHE)=1977.664 E(IMPR)=190.889 E(VDW )=625.946 E(ELEC)=-18481.611 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=96.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=638.502 E(kin)=63.395 temperature=3.688 | | Etotal =636.533 grad(E)=0.750 E(BOND)=104.464 E(ANGL)=60.417 | | E(DIHE)=121.971 E(IMPR)=11.932 E(VDW )=109.651 E(ELEC)=406.960 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=9.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2605.980 E(kin)=8590.212 temperature=499.716 | | Etotal =-11196.192 grad(E)=35.488 E(BOND)=2612.659 E(ANGL)=2433.928 | | E(DIHE)=1855.401 E(IMPR)=201.319 E(VDW )=542.661 E(ELEC)=-18935.365 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=78.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.785 E(kin)=8596.914 temperature=500.106 | | Etotal =-11142.700 grad(E)=35.232 E(BOND)=2704.254 E(ANGL)=2378.704 | | E(DIHE)=1866.777 E(IMPR)=197.415 E(VDW )=600.351 E(ELEC)=-18999.517 | | E(HARM)=0.000 E(CDIH)=20.198 E(NCS )=0.000 E(NOE )=89.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.211 E(kin)=43.548 temperature=2.533 | | Etotal =55.584 grad(E)=0.200 E(BOND)=43.891 E(ANGL)=43.295 | | E(DIHE)=12.934 E(IMPR)=8.135 E(VDW )=37.694 E(ELEC)=29.852 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1790.636 E(kin)=8611.263 temperature=500.940 | | Etotal =-10401.899 grad(E)=36.090 E(BOND)=2804.738 E(ANGL)=2404.497 | | E(DIHE)=1970.734 E(IMPR)=191.297 E(VDW )=624.346 E(ELEC)=-18513.981 | | E(HARM)=0.000 E(CDIH)=20.295 E(NCS )=0.000 E(NOE )=96.176 | | 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 800 steps ----------------------- | E(kin)+E(total)=648.308 E(kin)=62.450 temperature=3.633 | | Etotal =645.468 grad(E)=0.761 E(BOND)=104.997 E(ANGL)=59.863 | | E(DIHE)=121.153 E(IMPR)=11.837 E(VDW )=106.766 E(ELEC)=413.566 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=9.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2679.459 E(kin)=8542.789 temperature=496.957 | | Etotal =-11222.249 grad(E)=35.266 E(BOND)=2634.044 E(ANGL)=2392.119 | | E(DIHE)=1880.468 E(IMPR)=185.522 E(VDW )=567.722 E(ELEC)=-19018.914 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=110.900 | | 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)=-2642.066 E(kin)=8602.437 temperature=500.427 | | Etotal =-11244.503 grad(E)=35.178 E(BOND)=2693.942 E(ANGL)=2349.314 | | E(DIHE)=1861.850 E(IMPR)=195.025 E(VDW )=507.436 E(ELEC)=-18959.636 | | E(HARM)=0.000 E(CDIH)=18.310 E(NCS )=0.000 E(NOE )=89.257 | | 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)=39.205 E(kin)=39.724 temperature=2.311 | | Etotal =53.550 grad(E)=0.200 E(BOND)=43.266 E(ANGL)=31.483 | | E(DIHE)=11.705 E(IMPR)=8.675 E(VDW )=39.603 E(ELEC)=49.041 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=5.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1840.720 E(kin)=8610.744 temperature=500.910 | | Etotal =-10451.464 grad(E)=36.037 E(BOND)=2798.220 E(ANGL)=2401.251 | | E(DIHE)=1964.329 E(IMPR)=191.516 E(VDW )=617.469 E(ELEC)=-18540.196 | | E(HARM)=0.000 E(CDIH)=20.178 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=660.155 E(kin)=61.382 temperature=3.571 | | Etotal =656.961 grad(E)=0.770 E(BOND)=105.667 E(ANGL)=59.998 | | E(DIHE)=120.329 E(IMPR)=11.707 E(VDW )=107.599 E(ELEC)=414.865 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=9.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2735.340 E(kin)=8587.833 temperature=499.577 | | Etotal =-11323.173 grad(E)=34.887 E(BOND)=2640.495 E(ANGL)=2375.231 | | E(DIHE)=1902.173 E(IMPR)=205.952 E(VDW )=470.338 E(ELEC)=-19040.336 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=103.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.147 E(kin)=8601.665 temperature=500.382 | | Etotal =-11258.812 grad(E)=35.170 E(BOND)=2688.805 E(ANGL)=2354.307 | | E(DIHE)=1896.652 E(IMPR)=198.386 E(VDW )=506.959 E(ELEC)=-19025.015 | | E(HARM)=0.000 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=97.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.488 E(kin)=43.837 temperature=2.550 | | Etotal =68.312 grad(E)=0.217 E(BOND)=38.695 E(ANGL)=39.997 | | E(DIHE)=9.248 E(IMPR)=6.981 E(VDW )=63.094 E(ELEC)=31.358 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=8.327 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1886.077 E(kin)=8610.240 temperature=500.881 | | Etotal =-10496.317 grad(E)=35.988 E(BOND)=2792.142 E(ANGL)=2398.643 | | E(DIHE)=1960.569 E(IMPR)=191.898 E(VDW )=611.329 E(ELEC)=-18567.130 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=95.889 | | 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 900 steps ----------------------- | E(kin)+E(total)=668.362 E(kin)=60.576 temperature=3.524 | | Etotal =664.890 grad(E)=0.776 E(BOND)=106.097 E(ANGL)=60.035 | | E(DIHE)=117.982 E(IMPR)=11.603 E(VDW )=108.610 E(ELEC)=418.257 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=9.312 | | 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 690255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2660.466 E(kin)=8659.755 temperature=503.761 | | Etotal =-11320.220 grad(E)=35.080 E(BOND)=2718.217 E(ANGL)=2267.298 | | E(DIHE)=1891.039 E(IMPR)=202.336 E(VDW )=455.103 E(ELEC)=-18985.130 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=112.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.494 E(kin)=8588.656 temperature=499.625 | | Etotal =-11258.150 grad(E)=35.220 E(BOND)=2694.963 E(ANGL)=2340.476 | | E(DIHE)=1897.004 E(IMPR)=203.155 E(VDW )=482.202 E(ELEC)=-18995.321 | | E(HARM)=0.000 E(CDIH)=25.494 E(NCS )=0.000 E(NOE )=93.878 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.864 E(kin)=35.979 temperature=2.093 | | Etotal =41.091 grad(E)=0.196 E(BOND)=38.318 E(ANGL)=38.992 | | E(DIHE)=7.034 E(IMPR)=2.724 E(VDW )=12.883 E(ELEC)=40.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=11.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1927.310 E(kin)=8609.104 temperature=500.815 | | Etotal =-10536.413 grad(E)=35.948 E(BOND)=2787.027 E(ANGL)=2395.581 | | E(DIHE)=1957.223 E(IMPR)=192.490 E(VDW )=604.533 E(ELEC)=-18589.666 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=95.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=673.683 E(kin)=59.730 temperature=3.475 | | Etotal =669.208 grad(E)=0.776 E(BOND)=105.888 E(ANGL)=60.525 | | E(DIHE)=115.720 E(IMPR)=11.587 E(VDW )=109.615 E(ELEC)=418.281 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=9.424 | | 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 692523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2625.716 E(kin)=8658.217 temperature=503.672 | | Etotal =-11283.933 grad(E)=35.132 E(BOND)=2681.454 E(ANGL)=2302.085 | | E(DIHE)=1866.405 E(IMPR)=207.211 E(VDW )=404.204 E(ELEC)=-18841.826 | | E(HARM)=0.000 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=80.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.752 E(kin)=8591.241 temperature=499.776 | | Etotal =-11235.993 grad(E)=35.225 E(BOND)=2689.650 E(ANGL)=2338.557 | | E(DIHE)=1886.458 E(IMPR)=199.841 E(VDW )=386.068 E(ELEC)=-18856.277 | | E(HARM)=0.000 E(CDIH)=21.843 E(NCS )=0.000 E(NOE )=97.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.660 E(kin)=43.228 temperature=2.515 | | Etotal =56.881 grad(E)=0.222 E(BOND)=35.434 E(ANGL)=41.137 | | E(DIHE)=6.862 E(IMPR)=7.838 E(VDW )=43.743 E(ELEC)=90.231 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=15.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1963.182 E(kin)=8608.210 temperature=500.763 | | Etotal =-10571.392 grad(E)=35.912 E(BOND)=2782.158 E(ANGL)=2392.730 | | E(DIHE)=1953.685 E(IMPR)=192.858 E(VDW )=593.610 E(ELEC)=-18602.997 | | E(HARM)=0.000 E(CDIH)=20.676 E(NCS )=0.000 E(NOE )=95.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=675.050 E(kin)=59.143 temperature=3.441 | | Etotal =669.967 grad(E)=0.774 E(BOND)=105.664 E(ANGL)=60.985 | | E(DIHE)=113.850 E(IMPR)=11.540 E(VDW )=117.377 E(ELEC)=412.304 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=9.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2696.225 E(kin)=8538.908 temperature=496.731 | | Etotal =-11235.133 grad(E)=35.414 E(BOND)=2695.659 E(ANGL)=2347.228 | | E(DIHE)=1879.801 E(IMPR)=190.574 E(VDW )=391.053 E(ELEC)=-18850.145 | | E(HARM)=0.000 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=94.452 | | 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)=-2701.246 E(kin)=8601.142 temperature=500.352 | | Etotal =-11302.388 grad(E)=35.185 E(BOND)=2685.149 E(ANGL)=2377.912 | | E(DIHE)=1880.967 E(IMPR)=197.084 E(VDW )=378.098 E(ELEC)=-18936.778 | | E(HARM)=0.000 E(CDIH)=21.532 E(NCS )=0.000 E(NOE )=93.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.291 E(kin)=50.429 temperature=2.934 | | Etotal =68.857 grad(E)=0.285 E(BOND)=42.413 E(ANGL)=34.572 | | E(DIHE)=6.600 E(IMPR)=9.308 E(VDW )=34.527 E(ELEC)=48.446 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1998.328 E(kin)=8607.874 temperature=500.743 | | Etotal =-10606.201 grad(E)=35.877 E(BOND)=2777.539 E(ANGL)=2392.024 | | E(DIHE)=1950.222 E(IMPR)=193.059 E(VDW )=583.348 E(ELEC)=-18618.891 | | E(HARM)=0.000 E(CDIH)=20.717 E(NCS )=0.000 E(NOE )=95.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=677.376 E(kin)=58.777 temperature=3.419 | | Etotal =672.266 grad(E)=0.774 E(BOND)=105.573 E(ANGL)=60.074 | | E(DIHE)=112.190 E(IMPR)=11.479 E(VDW )=123.631 E(ELEC)=408.734 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2741.740 E(kin)=8545.717 temperature=497.127 | | Etotal =-11287.457 grad(E)=35.189 E(BOND)=2674.106 E(ANGL)=2362.383 | | E(DIHE)=1882.335 E(IMPR)=178.629 E(VDW )=553.655 E(ELEC)=-19058.210 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=99.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2698.876 E(kin)=8601.094 temperature=500.349 | | Etotal =-11299.970 grad(E)=35.119 E(BOND)=2677.801 E(ANGL)=2332.591 | | E(DIHE)=1886.049 E(IMPR)=188.038 E(VDW )=459.554 E(ELEC)=-18967.861 | | E(HARM)=0.000 E(CDIH)=21.338 E(NCS )=0.000 E(NOE )=102.521 | | 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)=19.788 E(kin)=42.028 temperature=2.445 | | Etotal =46.034 grad(E)=0.236 E(BOND)=41.158 E(ANGL)=42.474 | | E(DIHE)=11.113 E(IMPR)=5.650 E(VDW )=50.586 E(ELEC)=53.207 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=5.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2030.171 E(kin)=8607.566 temperature=500.725 | | Etotal =-10637.736 grad(E)=35.843 E(BOND)=2773.005 E(ANGL)=2389.323 | | E(DIHE)=1947.305 E(IMPR)=192.831 E(VDW )=577.721 E(ELEC)=-18634.753 | | E(HARM)=0.000 E(CDIH)=20.745 E(NCS )=0.000 E(NOE )=96.087 | | 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 1100 steps ----------------------- | E(kin)+E(total)=677.712 E(kin)=58.137 temperature=3.382 | | Etotal =672.591 grad(E)=0.774 E(BOND)=105.582 E(ANGL)=60.664 | | E(DIHE)=110.448 E(IMPR)=11.328 E(VDW )=123.980 E(ELEC)=406.057 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=9.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2710.856 E(kin)=8604.335 temperature=500.537 | | Etotal =-11315.191 grad(E)=34.923 E(BOND)=2632.442 E(ANGL)=2332.509 | | E(DIHE)=1856.018 E(IMPR)=195.390 E(VDW )=476.549 E(ELEC)=-18943.700 | | E(HARM)=0.000 E(CDIH)=24.561 E(NCS )=0.000 E(NOE )=111.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.356 E(kin)=8592.165 temperature=499.829 | | Etotal =-11301.521 grad(E)=35.110 E(BOND)=2669.011 E(ANGL)=2347.053 | | E(DIHE)=1861.423 E(IMPR)=185.265 E(VDW )=491.380 E(ELEC)=-18973.403 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=98.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.489 E(kin)=47.809 temperature=2.781 | | Etotal =51.557 grad(E)=0.319 E(BOND)=50.830 E(ANGL)=39.476 | | E(DIHE)=12.702 E(IMPR)=5.007 E(VDW )=45.979 E(ELEC)=74.360 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=8.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2059.700 E(kin)=8606.896 temperature=500.686 | | Etotal =-10666.597 grad(E)=35.811 E(BOND)=2768.484 E(ANGL)=2387.485 | | E(DIHE)=1943.571 E(IMPR)=192.502 E(VDW )=573.967 E(ELEC)=-18649.477 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=96.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=677.149 E(kin)=57.812 temperature=3.363 | | Etotal =671.677 grad(E)=0.774 E(BOND)=105.948 E(ANGL)=60.516 | | E(DIHE)=109.463 E(IMPR)=11.235 E(VDW )=122.901 E(ELEC)=403.390 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=9.678 | | 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 696052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2664.735 E(kin)=8575.150 temperature=498.840 | | Etotal =-11239.885 grad(E)=35.383 E(BOND)=2692.879 E(ANGL)=2370.165 | | E(DIHE)=1852.956 E(IMPR)=192.442 E(VDW )=429.960 E(ELEC)=-18897.566 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=105.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2685.761 E(kin)=8589.817 temperature=499.693 | | Etotal =-11275.578 grad(E)=35.118 E(BOND)=2662.679 E(ANGL)=2334.462 | | E(DIHE)=1862.983 E(IMPR)=190.788 E(VDW )=458.233 E(ELEC)=-18904.512 | | E(HARM)=0.000 E(CDIH)=19.890 E(NCS )=0.000 E(NOE )=99.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.123 E(kin)=34.425 temperature=2.003 | | Etotal =35.062 grad(E)=0.193 E(BOND)=53.865 E(ANGL)=37.354 | | E(DIHE)=10.381 E(IMPR)=5.767 E(VDW )=20.124 E(ELEC)=34.698 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=5.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2085.786 E(kin)=8606.184 temperature=500.645 | | Etotal =-10691.971 grad(E)=35.782 E(BOND)=2764.075 E(ANGL)=2385.276 | | E(DIHE)=1940.214 E(IMPR)=192.431 E(VDW )=569.144 E(ELEC)=-18660.104 | | E(HARM)=0.000 E(CDIH)=20.662 E(NCS )=0.000 E(NOE )=96.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=674.598 E(kin)=57.131 temperature=3.323 | | Etotal =668.739 grad(E)=0.772 E(BOND)=106.420 E(ANGL)=60.663 | | E(DIHE)=108.382 E(IMPR)=11.066 E(VDW )=122.585 E(ELEC)=398.235 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=9.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2659.500 E(kin)=8629.562 temperature=502.005 | | Etotal =-11289.062 grad(E)=34.960 E(BOND)=2619.978 E(ANGL)=2342.844 | | E(DIHE)=1888.416 E(IMPR)=184.718 E(VDW )=276.220 E(ELEC)=-18729.394 | | E(HARM)=0.000 E(CDIH)=25.402 E(NCS )=0.000 E(NOE )=102.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.633 E(kin)=8595.333 temperature=500.014 | | Etotal =-11277.965 grad(E)=35.055 E(BOND)=2658.078 E(ANGL)=2338.235 | | E(DIHE)=1874.327 E(IMPR)=191.506 E(VDW )=362.799 E(ELEC)=-18828.580 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=104.155 | | 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)=16.920 E(kin)=43.023 temperature=2.503 | | Etotal =44.447 grad(E)=0.249 E(BOND)=57.207 E(ANGL)=31.603 | | E(DIHE)=12.747 E(IMPR)=4.228 E(VDW )=40.243 E(ELEC)=69.632 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=3.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2109.660 E(kin)=8605.750 temperature=500.620 | | Etotal =-10715.411 grad(E)=35.753 E(BOND)=2759.835 E(ANGL)=2383.394 | | E(DIHE)=1937.578 E(IMPR)=192.394 E(VDW )=560.891 E(ELEC)=-18666.843 | | E(HARM)=0.000 E(CDIH)=20.696 E(NCS )=0.000 E(NOE )=96.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=671.245 E(kin)=56.675 temperature=3.297 | | Etotal =665.273 grad(E)=0.771 E(BOND)=106.933 E(ANGL)=60.479 | | E(DIHE)=107.005 E(IMPR)=10.877 E(VDW )=126.987 E(ELEC)=391.830 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=9.531 | | 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 692788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2612.704 E(kin)=8638.746 temperature=502.539 | | Etotal =-11251.450 grad(E)=35.091 E(BOND)=2730.588 E(ANGL)=2353.273 | | E(DIHE)=1864.275 E(IMPR)=182.146 E(VDW )=291.488 E(ELEC)=-18784.196 | | E(HARM)=0.000 E(CDIH)=19.993 E(NCS )=0.000 E(NOE )=90.982 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2583.481 E(kin)=8590.478 temperature=499.731 | | Etotal =-11173.959 grad(E)=35.201 E(BOND)=2670.252 E(ANGL)=2344.612 | | E(DIHE)=1887.867 E(IMPR)=178.729 E(VDW )=341.536 E(ELEC)=-18710.917 | | E(HARM)=0.000 E(CDIH)=19.652 E(NCS )=0.000 E(NOE )=94.311 | | 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)=41.209 E(kin)=42.468 temperature=2.470 | | Etotal =50.486 grad(E)=0.158 E(BOND)=54.479 E(ANGL)=33.331 | | E(DIHE)=9.008 E(IMPR)=2.694 E(VDW )=35.830 E(ELEC)=37.275 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=7.665 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2127.884 E(kin)=8605.163 temperature=500.586 | | Etotal =-10733.047 grad(E)=35.732 E(BOND)=2756.390 E(ANGL)=2381.903 | | E(DIHE)=1935.666 E(IMPR)=191.868 E(VDW )=552.454 E(ELEC)=-18668.538 | | E(HARM)=0.000 E(CDIH)=20.656 E(NCS )=0.000 E(NOE )=96.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=664.536 E(kin)=56.271 temperature=3.273 | | Etotal =658.362 grad(E)=0.764 E(BOND)=106.798 E(ANGL)=60.128 | | E(DIHE)=105.376 E(IMPR)=10.998 E(VDW )=131.660 E(ELEC)=384.384 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2591.006 E(kin)=8590.721 temperature=499.745 | | Etotal =-11181.727 grad(E)=35.037 E(BOND)=2665.444 E(ANGL)=2361.021 | | E(DIHE)=1843.240 E(IMPR)=179.216 E(VDW )=403.770 E(ELEC)=-18756.990 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=109.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.575 E(kin)=8590.052 temperature=499.706 | | Etotal =-11197.627 grad(E)=35.201 E(BOND)=2671.238 E(ANGL)=2339.136 | | E(DIHE)=1860.879 E(IMPR)=180.854 E(VDW )=381.262 E(ELEC)=-18753.390 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=104.020 | | 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)=29.353 E(kin)=45.919 temperature=2.671 | | Etotal =54.111 grad(E)=0.309 E(BOND)=55.825 E(ANGL)=33.767 | | E(DIHE)=10.221 E(IMPR)=4.574 E(VDW )=48.949 E(ELEC)=47.364 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=8.993 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2145.650 E(kin)=8604.603 temperature=500.553 | | Etotal =-10750.254 grad(E)=35.712 E(BOND)=2753.236 E(ANGL)=2380.319 | | E(DIHE)=1932.896 E(IMPR)=191.460 E(VDW )=546.113 E(ELEC)=-18671.681 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=96.831 | | 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 1350 steps ----------------------- | E(kin)+E(total)=658.400 E(kin)=55.995 temperature=3.257 | | Etotal =652.068 grad(E)=0.759 E(BOND)=106.571 E(ANGL)=59.908 | | E(DIHE)=104.385 E(IMPR)=11.026 E(VDW )=133.515 E(ELEC)=377.649 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=9.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2464.413 E(kin)=8608.734 temperature=500.793 | | Etotal =-11073.147 grad(E)=34.981 E(BOND)=2727.734 E(ANGL)=2286.963 | | E(DIHE)=1878.728 E(IMPR)=172.992 E(VDW )=311.548 E(ELEC)=-18567.833 | | E(HARM)=0.000 E(CDIH)=14.665 E(NCS )=0.000 E(NOE )=102.056 | | 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)=-2521.246 E(kin)=8580.186 temperature=499.133 | | Etotal =-11101.431 grad(E)=35.275 E(BOND)=2681.256 E(ANGL)=2343.962 | | E(DIHE)=1862.195 E(IMPR)=188.651 E(VDW )=367.060 E(ELEC)=-18659.833 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=96.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.423 E(kin)=39.412 temperature=2.293 | | Etotal =58.408 grad(E)=0.216 E(BOND)=53.048 E(ANGL)=47.603 | | E(DIHE)=12.126 E(IMPR)=10.008 E(VDW )=24.294 E(ELEC)=42.450 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=10.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2159.065 E(kin)=8603.731 temperature=500.502 | | Etotal =-10762.796 grad(E)=35.696 E(BOND)=2750.665 E(ANGL)=2379.020 | | E(DIHE)=1930.371 E(IMPR)=191.360 E(VDW )=539.719 E(ELEC)=-18671.258 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=96.827 | | 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 1400 steps ----------------------- | E(kin)+E(total)=650.339 E(kin)=55.673 temperature=3.239 | | Etotal =643.721 grad(E)=0.751 E(BOND)=105.975 E(ANGL)=59.894 | | E(DIHE)=103.366 E(IMPR)=11.003 E(VDW )=135.332 E(ELEC)=370.937 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=9.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2457.748 E(kin)=8644.696 temperature=502.885 | | Etotal =-11102.444 grad(E)=34.939 E(BOND)=2706.542 E(ANGL)=2294.765 | | E(DIHE)=1876.236 E(IMPR)=195.731 E(VDW )=272.603 E(ELEC)=-18550.329 | | E(HARM)=0.000 E(CDIH)=15.863 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2475.859 E(kin)=8595.345 temperature=500.014 | | Etotal =-11071.204 grad(E)=35.356 E(BOND)=2683.989 E(ANGL)=2334.763 | | E(DIHE)=1873.562 E(IMPR)=185.271 E(VDW )=338.736 E(ELEC)=-18600.202 | | E(HARM)=0.000 E(CDIH)=19.761 E(NCS )=0.000 E(NOE )=92.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.561 E(kin)=42.313 temperature=2.461 | | Etotal =47.115 grad(E)=0.336 E(BOND)=50.331 E(ANGL)=42.909 | | E(DIHE)=8.738 E(IMPR)=7.494 E(VDW )=33.582 E(ELEC)=66.306 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=9.617 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2169.988 E(kin)=8603.442 temperature=500.485 | | Etotal =-10773.431 grad(E)=35.685 E(BOND)=2748.366 E(ANGL)=2377.494 | | E(DIHE)=1928.412 E(IMPR)=191.150 E(VDW )=532.788 E(ELEC)=-18668.807 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=96.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=641.644 E(kin)=55.287 temperature=3.216 | | Etotal =635.083 grad(E)=0.743 E(BOND)=105.256 E(ANGL)=59.935 | | E(DIHE)=102.108 E(IMPR)=10.958 E(VDW )=138.083 E(ELEC)=364.924 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=9.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2447.112 E(kin)=8575.161 temperature=498.840 | | Etotal =-11022.273 grad(E)=35.250 E(BOND)=2721.565 E(ANGL)=2334.692 | | E(DIHE)=1828.808 E(IMPR)=189.049 E(VDW )=278.178 E(ELEC)=-18490.426 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=98.505 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2432.126 E(kin)=8592.762 temperature=499.864 | | Etotal =-11024.888 grad(E)=35.343 E(BOND)=2685.136 E(ANGL)=2353.330 | | E(DIHE)=1850.520 E(IMPR)=189.081 E(VDW )=285.963 E(ELEC)=-18501.549 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=92.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.046 E(kin)=50.162 temperature=2.918 | | Etotal =57.074 grad(E)=0.307 E(BOND)=43.775 E(ANGL)=31.301 | | E(DIHE)=13.907 E(IMPR)=8.625 E(VDW )=18.957 E(ELEC)=28.633 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=9.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2178.726 E(kin)=8603.086 temperature=500.465 | | Etotal =-10781.812 grad(E)=35.673 E(BOND)=2746.258 E(ANGL)=2376.689 | | E(DIHE)=1925.816 E(IMPR)=191.081 E(VDW )=524.561 E(ELEC)=-18663.232 | | E(HARM)=0.000 E(CDIH)=20.448 E(NCS )=0.000 E(NOE )=96.567 | | 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 1500 steps ----------------------- | E(kin)+E(total)=632.637 E(kin)=55.157 temperature=3.209 | | Etotal =626.125 grad(E)=0.735 E(BOND)=104.413 E(ANGL)=59.363 | | E(DIHE)=101.393 E(IMPR)=10.894 E(VDW )=142.851 E(ELEC)=360.083 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2482.103 E(kin)=8648.382 temperature=503.100 | | Etotal =-11130.485 grad(E)=34.928 E(BOND)=2636.268 E(ANGL)=2326.249 | | E(DIHE)=1864.851 E(IMPR)=172.132 E(VDW )=344.423 E(ELEC)=-18580.853 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=91.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.757 E(kin)=8601.014 temperature=500.344 | | Etotal =-11031.771 grad(E)=35.327 E(BOND)=2690.276 E(ANGL)=2344.564 | | E(DIHE)=1849.978 E(IMPR)=182.522 E(VDW )=309.790 E(ELEC)=-18526.134 | | E(HARM)=0.000 E(CDIH)=23.543 E(NCS )=0.000 E(NOE )=93.689 | | 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)=16.793 E(kin)=43.488 temperature=2.530 | | Etotal =49.329 grad(E)=0.265 E(BOND)=55.542 E(ANGL)=38.982 | | E(DIHE)=14.767 E(IMPR)=5.608 E(VDW )=41.854 E(ELEC)=67.316 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=11.974 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2186.856 E(kin)=8603.019 temperature=500.461 | | Etotal =-10789.876 grad(E)=35.662 E(BOND)=2744.452 E(ANGL)=2375.652 | | E(DIHE)=1923.369 E(IMPR)=190.805 E(VDW )=517.633 E(ELEC)=-18658.810 | | E(HARM)=0.000 E(CDIH)=20.548 E(NCS )=0.000 E(NOE )=96.474 | | 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 1550 steps ----------------------- | E(kin)+E(total)=623.948 E(kin)=54.821 temperature=3.189 | | Etotal =617.588 grad(E)=0.727 E(BOND)=103.672 E(ANGL)=59.089 | | E(DIHE)=100.675 E(IMPR)=10.870 E(VDW )=145.756 E(ELEC)=355.260 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=9.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2404.051 E(kin)=8700.918 temperature=506.156 | | Etotal =-11104.969 grad(E)=34.951 E(BOND)=2593.090 E(ANGL)=2395.922 | | E(DIHE)=1865.330 E(IMPR)=199.557 E(VDW )=283.220 E(ELEC)=-18567.361 | | E(HARM)=0.000 E(CDIH)=33.332 E(NCS )=0.000 E(NOE )=91.943 | | 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)=-2407.079 E(kin)=8586.241 temperature=499.485 | | Etotal =-10993.320 grad(E)=35.315 E(BOND)=2692.576 E(ANGL)=2372.409 | | E(DIHE)=1867.373 E(IMPR)=189.443 E(VDW )=306.494 E(ELEC)=-18537.607 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=94.554 | | 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)=27.922 E(kin)=55.894 temperature=3.251 | | Etotal =56.892 grad(E)=0.388 E(BOND)=56.582 E(ANGL)=47.030 | | E(DIHE)=8.352 E(IMPR)=5.188 E(VDW )=56.286 E(ELEC)=48.213 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=12.583 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2193.738 E(kin)=8602.495 temperature=500.430 | | Etotal =-10796.233 grad(E)=35.651 E(BOND)=2742.831 E(ANGL)=2375.551 | | E(DIHE)=1921.620 E(IMPR)=190.762 E(VDW )=511.035 E(ELEC)=-18655.022 | | E(HARM)=0.000 E(CDIH)=20.576 E(NCS )=0.000 E(NOE )=96.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=615.336 E(kin)=54.932 temperature=3.196 | | Etotal =608.975 grad(E)=0.722 E(BOND)=102.925 E(ANGL)=58.753 | | E(DIHE)=99.578 E(IMPR)=10.741 E(VDW )=148.423 E(ELEC)=350.404 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=9.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2321.274 E(kin)=8601.126 temperature=500.351 | | Etotal =-10922.400 grad(E)=35.815 E(BOND)=2600.433 E(ANGL)=2465.102 | | E(DIHE)=1845.804 E(IMPR)=190.004 E(VDW )=294.631 E(ELEC)=-18431.103 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=94.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.928 E(kin)=8585.450 temperature=499.439 | | Etotal =-11002.378 grad(E)=35.291 E(BOND)=2677.205 E(ANGL)=2398.178 | | E(DIHE)=1853.729 E(IMPR)=184.473 E(VDW )=296.438 E(ELEC)=-18528.967 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=96.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.906 E(kin)=68.879 temperature=4.007 | | Etotal =89.807 grad(E)=0.535 E(BOND)=54.260 E(ANGL)=56.691 | | E(DIHE)=8.261 E(IMPR)=4.641 E(VDW )=12.769 E(ELEC)=56.649 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=4.809 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2200.502 E(kin)=8601.978 temperature=500.400 | | Etotal =-10802.480 grad(E)=35.640 E(BOND)=2740.843 E(ANGL)=2376.237 | | E(DIHE)=1919.562 E(IMPR)=190.572 E(VDW )=504.532 E(ELEC)=-18651.202 | | E(HARM)=0.000 E(CDIH)=20.559 E(NCS )=0.000 E(NOE )=96.418 | | 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 1650 steps ----------------------- | E(kin)+E(total)=607.200 E(kin)=55.483 temperature=3.228 | | Etotal =600.920 grad(E)=0.719 E(BOND)=102.412 E(ANGL)=58.819 | | E(DIHE)=98.757 E(IMPR)=10.662 E(VDW )=150.731 E(ELEC)=345.871 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2379.394 E(kin)=8557.762 temperature=497.828 | | Etotal =-10937.156 grad(E)=36.090 E(BOND)=2666.976 E(ANGL)=2434.338 | | E(DIHE)=1878.105 E(IMPR)=184.626 E(VDW )=374.840 E(ELEC)=-18615.111 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=121.623 | | 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)=-2380.480 E(kin)=8603.311 temperature=500.478 | | Etotal =-10983.791 grad(E)=35.323 E(BOND)=2683.422 E(ANGL)=2403.746 | | E(DIHE)=1870.737 E(IMPR)=186.430 E(VDW )=373.190 E(ELEC)=-18621.931 | | E(HARM)=0.000 E(CDIH)=19.792 E(NCS )=0.000 E(NOE )=100.822 | | 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)=26.746 E(kin)=64.101 temperature=3.729 | | Etotal =71.394 grad(E)=0.560 E(BOND)=46.191 E(ANGL)=46.115 | | E(DIHE)=8.204 E(IMPR)=5.590 E(VDW )=53.460 E(ELEC)=86.091 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=10.803 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2205.795 E(kin)=8602.018 temperature=500.403 | | Etotal =-10807.813 grad(E)=35.631 E(BOND)=2739.154 E(ANGL)=2377.046 | | E(DIHE)=1918.126 E(IMPR)=190.450 E(VDW )=500.669 E(ELEC)=-18650.341 | | E(HARM)=0.000 E(CDIH)=20.537 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 1700 steps ----------------------- | E(kin)+E(total)=598.994 E(kin)=55.756 temperature=3.244 | | Etotal =592.936 grad(E)=0.717 E(BOND)=101.669 E(ANGL)=58.669 | | E(DIHE)=97.653 E(IMPR)=10.571 E(VDW )=150.427 E(ELEC)=341.102 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=9.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2438.102 E(kin)=8531.527 temperature=496.302 | | Etotal =-10969.628 grad(E)=35.606 E(BOND)=2678.592 E(ANGL)=2361.597 | | E(DIHE)=1879.022 E(IMPR)=190.165 E(VDW )=437.884 E(ELEC)=-18626.031 | | E(HARM)=0.000 E(CDIH)=22.125 E(NCS )=0.000 E(NOE )=87.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.627 E(kin)=8600.707 temperature=500.326 | | Etotal =-11028.334 grad(E)=35.261 E(BOND)=2671.545 E(ANGL)=2356.887 | | E(DIHE)=1878.583 E(IMPR)=181.699 E(VDW )=374.173 E(ELEC)=-18609.322 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=96.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.511 E(kin)=49.397 temperature=2.874 | | Etotal =50.644 grad(E)=0.373 E(BOND)=54.591 E(ANGL)=49.012 | | E(DIHE)=6.783 E(IMPR)=8.051 E(VDW )=34.841 E(ELEC)=31.685 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=7.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2212.133 E(kin)=8601.980 temperature=500.400 | | Etotal =-10814.113 grad(E)=35.620 E(BOND)=2737.222 E(ANGL)=2376.470 | | E(DIHE)=1916.996 E(IMPR)=190.200 E(VDW )=497.054 E(ELEC)=-18649.169 | | E(HARM)=0.000 E(CDIH)=20.581 E(NCS )=0.000 E(NOE )=96.533 | | 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 1750 steps ----------------------- | E(kin)+E(total)=591.534 E(kin)=55.585 temperature=3.234 | | Etotal =585.620 grad(E)=0.712 E(BOND)=101.259 E(ANGL)=58.512 | | E(DIHE)=96.480 E(IMPR)=10.608 E(VDW )=149.868 E(ELEC)=336.306 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2433.351 E(kin)=8580.666 temperature=499.160 | | Etotal =-11014.017 grad(E)=35.332 E(BOND)=2626.849 E(ANGL)=2433.026 | | E(DIHE)=1871.128 E(IMPR)=189.218 E(VDW )=392.502 E(ELEC)=-18653.568 | | E(HARM)=0.000 E(CDIH)=21.547 E(NCS )=0.000 E(NOE )=105.281 | | 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)=-2431.050 E(kin)=8595.191 temperature=500.005 | | Etotal =-11026.240 grad(E)=35.296 E(BOND)=2675.403 E(ANGL)=2375.071 | | E(DIHE)=1868.265 E(IMPR)=197.192 E(VDW )=409.448 E(ELEC)=-18666.498 | | E(HARM)=0.000 E(CDIH)=21.579 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 50 steps ----------------------- | E(kin)+E(total)=24.300 E(kin)=42.557 temperature=2.476 | | Etotal =47.874 grad(E)=0.265 E(BOND)=47.783 E(ANGL)=38.089 | | E(DIHE)=14.903 E(IMPR)=8.277 E(VDW )=33.872 E(ELEC)=39.947 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=7.705 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2218.214 E(kin)=8601.792 temperature=500.389 | | Etotal =-10820.006 grad(E)=35.611 E(BOND)=2735.505 E(ANGL)=2376.431 | | E(DIHE)=1915.643 E(IMPR)=190.394 E(VDW )=494.621 E(ELEC)=-18649.651 | | E(HARM)=0.000 E(CDIH)=20.609 E(NCS )=0.000 E(NOE )=96.443 | | 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 1800 steps ----------------------- | E(kin)+E(total)=584.383 E(kin)=55.276 temperature=3.216 | | Etotal =578.536 grad(E)=0.706 E(BOND)=100.673 E(ANGL)=58.042 | | E(DIHE)=95.499 E(IMPR)=10.613 E(VDW )=148.579 E(ELEC)=331.681 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=9.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2286.078 E(kin)=8610.176 temperature=500.877 | | Etotal =-10896.254 grad(E)=35.443 E(BOND)=2623.978 E(ANGL)=2414.631 | | E(DIHE)=1862.965 E(IMPR)=202.819 E(VDW )=318.976 E(ELEC)=-18425.277 | | E(HARM)=0.000 E(CDIH)=15.340 E(NCS )=0.000 E(NOE )=90.312 | | 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)=-2375.923 E(kin)=8578.850 temperature=499.055 | | Etotal =-10954.773 grad(E)=35.280 E(BOND)=2680.414 E(ANGL)=2376.437 | | E(DIHE)=1880.859 E(IMPR)=193.595 E(VDW )=401.933 E(ELEC)=-18597.404 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=91.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.060 E(kin)=46.267 temperature=2.691 | | Etotal =79.441 grad(E)=0.230 E(BOND)=47.500 E(ANGL)=21.418 | | E(DIHE)=9.295 E(IMPR)=5.720 E(VDW )=42.536 E(ELEC)=94.552 | | E(HARM)=0.000 E(CDIH)=4.554 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 1850 steps ----------------------------- | E(kin)+E(total)=-2222.477 E(kin)=8601.172 temperature=500.353 | | Etotal =-10823.648 grad(E)=35.603 E(BOND)=2734.016 E(ANGL)=2376.431 | | E(DIHE)=1914.703 E(IMPR)=190.481 E(VDW )=492.116 E(ELEC)=-18648.238 | | E(HARM)=0.000 E(CDIH)=20.537 E(NCS )=0.000 E(NOE )=96.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=577.098 E(kin)=55.178 temperature=3.210 | | Etotal =571.232 grad(E)=0.699 E(BOND)=100.010 E(ANGL)=57.361 | | E(DIHE)=94.381 E(IMPR)=10.523 E(VDW )=147.492 E(ELEC)=327.647 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=9.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2308.125 E(kin)=8575.594 temperature=498.865 | | Etotal =-10883.719 grad(E)=35.334 E(BOND)=2642.107 E(ANGL)=2347.857 | | E(DIHE)=1864.260 E(IMPR)=194.700 E(VDW )=230.039 E(ELEC)=-18290.288 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=110.908 | | 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)=-2327.077 E(kin)=8596.174 temperature=500.063 | | Etotal =-10923.251 grad(E)=35.254 E(BOND)=2665.735 E(ANGL)=2382.617 | | E(DIHE)=1854.060 E(IMPR)=200.457 E(VDW )=237.164 E(ELEC)=-18371.029 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=90.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.544 E(kin)=35.148 temperature=2.045 | | Etotal =41.624 grad(E)=0.152 E(BOND)=51.078 E(ANGL)=25.782 | | E(DIHE)=6.946 E(IMPR)=6.652 E(VDW )=31.616 E(ELEC)=49.331 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=13.357 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2225.229 E(kin)=8601.040 temperature=500.346 | | Etotal =-10826.269 grad(E)=35.593 E(BOND)=2732.219 E(ANGL)=2376.594 | | E(DIHE)=1913.107 E(IMPR)=190.743 E(VDW )=485.407 E(ELEC)=-18640.944 | | E(HARM)=0.000 E(CDIH)=20.445 E(NCS )=0.000 E(NOE )=96.160 | | 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 1900 steps ----------------------- | E(kin)+E(total)=569.718 E(kin)=54.750 temperature=3.185 | | Etotal =563.931 grad(E)=0.693 E(BOND)=99.634 E(ANGL)=56.764 | | E(DIHE)=93.642 E(IMPR)=10.561 E(VDW )=151.239 E(ELEC)=326.436 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=9.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2308.368 E(kin)=8564.292 temperature=498.208 | | Etotal =-10872.660 grad(E)=35.281 E(BOND)=2658.058 E(ANGL)=2387.889 | | E(DIHE)=1881.819 E(IMPR)=188.560 E(VDW )=231.297 E(ELEC)=-18334.735 | | E(HARM)=0.000 E(CDIH)=20.394 E(NCS )=0.000 E(NOE )=94.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.507 E(kin)=8594.179 temperature=499.947 | | Etotal =-10905.686 grad(E)=35.227 E(BOND)=2675.708 E(ANGL)=2325.524 | | E(DIHE)=1869.732 E(IMPR)=191.190 E(VDW )=250.631 E(ELEC)=-18325.614 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=89.882 | | 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)=17.969 E(kin)=38.908 temperature=2.263 | | Etotal =39.871 grad(E)=0.155 E(BOND)=43.242 E(ANGL)=37.945 | | E(DIHE)=10.201 E(IMPR)=4.810 E(VDW )=17.294 E(ELEC)=30.643 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=8.061 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2227.442 E(kin)=8600.864 temperature=500.335 | | Etotal =-10828.306 grad(E)=35.584 E(BOND)=2730.770 E(ANGL)=2375.284 | | E(DIHE)=1911.995 E(IMPR)=190.755 E(VDW )=479.387 E(ELEC)=-18632.858 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=95.999 | | 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 1950 steps ----------------------- | E(kin)+E(total)=562.539 E(kin)=54.413 temperature=3.165 | | Etotal =556.833 grad(E)=0.687 E(BOND)=98.995 E(ANGL)=56.935 | | E(DIHE)=92.702 E(IMPR)=10.454 E(VDW )=153.856 E(ELEC)=326.093 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2316.626 E(kin)=8534.351 temperature=496.466 | | Etotal =-10850.977 grad(E)=35.594 E(BOND)=2735.231 E(ANGL)=2410.743 | | E(DIHE)=1872.337 E(IMPR)=181.960 E(VDW )=220.924 E(ELEC)=-18380.797 | | E(HARM)=0.000 E(CDIH)=18.864 E(NCS )=0.000 E(NOE )=89.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.064 E(kin)=8597.082 temperature=500.115 | | Etotal =-10904.146 grad(E)=35.257 E(BOND)=2674.328 E(ANGL)=2368.582 | | E(DIHE)=1873.094 E(IMPR)=183.444 E(VDW )=269.949 E(ELEC)=-18379.377 | | E(HARM)=0.000 E(CDIH)=18.484 E(NCS )=0.000 E(NOE )=87.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.828 E(kin)=31.493 temperature=1.832 | | Etotal =34.182 grad(E)=0.181 E(BOND)=43.091 E(ANGL)=33.230 | | E(DIHE)=9.662 E(IMPR)=5.004 E(VDW )=27.186 E(ELEC)=23.860 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=11.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2229.432 E(kin)=8600.770 temperature=500.330 | | Etotal =-10830.202 grad(E)=35.576 E(BOND)=2729.359 E(ANGL)=2375.117 | | E(DIHE)=1911.022 E(IMPR)=190.572 E(VDW )=474.151 E(ELEC)=-18626.521 | | E(HARM)=0.000 E(CDIH)=20.317 E(NCS )=0.000 E(NOE )=95.782 | | 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 2000 steps ----------------------- | E(kin)+E(total)=555.607 E(kin)=53.962 temperature=3.139 | | Etotal =549.982 grad(E)=0.681 E(BOND)=98.383 E(ANGL)=56.474 | | E(DIHE)=91.750 E(IMPR)=10.415 E(VDW )=155.459 E(ELEC)=324.436 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=10.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.06490 -0.04613 -0.00665 ang. mom. [amu A/ps] : 166827.48958 37810.71798-140823.30818 kin. ener. [Kcal/mol] : 2.19986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 677637 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)=-997.260 E(kin)=8515.130 temperature=495.348 | | Etotal =-9512.390 grad(E)=35.167 E(BOND)=2686.562 E(ANGL)=2476.990 | | E(DIHE)=3120.562 E(IMPR)=254.744 E(VDW )=220.924 E(ELEC)=-18380.797 | | E(HARM)=0.000 E(CDIH)=18.864 E(NCS )=0.000 E(NOE )=89.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1146.665 E(kin)=8655.958 temperature=503.540 | | Etotal =-9802.622 grad(E)=35.257 E(BOND)=2721.078 E(ANGL)=2351.823 | | E(DIHE)=2971.961 E(IMPR)=245.700 E(VDW )=211.178 E(ELEC)=-18424.924 | | E(HARM)=0.000 E(CDIH)=24.692 E(NCS )=0.000 E(NOE )=95.870 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1042.706 E(kin)=8617.162 temperature=501.284 | | Etotal =-9659.868 grad(E)=35.586 E(BOND)=2702.849 E(ANGL)=2467.751 | | E(DIHE)=2996.746 E(IMPR)=238.820 E(VDW )=229.723 E(ELEC)=-18415.254 | | E(HARM)=0.000 E(CDIH)=21.902 E(NCS )=0.000 E(NOE )=97.597 | | 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)=65.810 E(kin)=65.012 temperature=3.782 | | Etotal =93.036 grad(E)=0.286 E(BOND)=47.709 E(ANGL)=46.518 | | E(DIHE)=43.317 E(IMPR)=6.977 E(VDW )=14.880 E(ELEC)=43.582 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=9.200 | | 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 677993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1325.023 E(kin)=8597.321 temperature=500.129 | | Etotal =-9922.344 grad(E)=34.963 E(BOND)=2643.322 E(ANGL)=2395.575 | | E(DIHE)=2961.632 E(IMPR)=230.718 E(VDW )=273.605 E(ELEC)=-18548.280 | | E(HARM)=0.000 E(CDIH)=22.483 E(NCS )=0.000 E(NOE )=98.601 | | 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)=-1207.731 E(kin)=8615.143 temperature=501.166 | | Etotal =-9822.874 grad(E)=35.411 E(BOND)=2685.484 E(ANGL)=2424.885 | | E(DIHE)=2955.367 E(IMPR)=229.600 E(VDW )=305.183 E(ELEC)=-18541.600 | | E(HARM)=0.000 E(CDIH)=21.015 E(NCS )=0.000 E(NOE )=97.191 | | 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)=54.713 E(kin)=50.104 temperature=2.915 | | Etotal =78.127 grad(E)=0.259 E(BOND)=47.473 E(ANGL)=39.839 | | E(DIHE)=6.407 E(IMPR)=9.786 E(VDW )=42.432 E(ELEC)=50.179 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1125.218 E(kin)=8616.153 temperature=501.225 | | Etotal =-9741.371 grad(E)=35.498 E(BOND)=2694.166 E(ANGL)=2446.318 | | E(DIHE)=2976.057 E(IMPR)=234.210 E(VDW )=267.453 E(ELEC)=-18478.427 | | E(HARM)=0.000 E(CDIH)=21.458 E(NCS )=0.000 E(NOE )=97.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.326 E(kin)=58.047 temperature=3.377 | | Etotal =118.417 grad(E)=0.286 E(BOND)=48.377 E(ANGL)=48.321 | | E(DIHE)=37.239 E(IMPR)=9.668 E(VDW )=49.341 E(ELEC)=78.737 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=6.994 | | 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 678985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1118.035 E(kin)=8603.343 temperature=500.480 | | Etotal =-9721.378 grad(E)=35.913 E(BOND)=2750.685 E(ANGL)=2435.166 | | E(DIHE)=2932.615 E(IMPR)=230.461 E(VDW )=351.384 E(ELEC)=-18534.599 | | E(HARM)=0.000 E(CDIH)=19.536 E(NCS )=0.000 E(NOE )=93.375 | | 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)=-1194.277 E(kin)=8572.098 temperature=498.662 | | Etotal =-9766.375 grad(E)=35.515 E(BOND)=2698.359 E(ANGL)=2433.528 | | E(DIHE)=2939.251 E(IMPR)=224.108 E(VDW )=347.077 E(ELEC)=-18526.333 | | E(HARM)=0.000 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=97.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.851 E(kin)=36.800 temperature=2.141 | | Etotal =55.469 grad(E)=0.254 E(BOND)=45.287 E(ANGL)=37.835 | | E(DIHE)=12.487 E(IMPR)=6.638 E(VDW )=36.597 E(ELEC)=26.654 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1148.238 E(kin)=8601.468 temperature=500.371 | | Etotal =-9749.706 grad(E)=35.504 E(BOND)=2695.564 E(ANGL)=2442.055 | | E(DIHE)=2963.788 E(IMPR)=230.843 E(VDW )=293.994 E(ELEC)=-18494.396 | | E(HARM)=0.000 E(CDIH)=20.878 E(NCS )=0.000 E(NOE )=97.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.289 E(kin)=55.938 temperature=3.254 | | Etotal =102.532 grad(E)=0.276 E(BOND)=47.410 E(ANGL)=45.499 | | E(DIHE)=35.742 E(IMPR)=9.984 E(VDW )=58.978 E(ELEC)=69.855 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1265.355 E(kin)=8654.033 temperature=503.428 | | Etotal =-9919.389 grad(E)=35.230 E(BOND)=2600.070 E(ANGL)=2409.881 | | E(DIHE)=2928.773 E(IMPR)=236.759 E(VDW )=364.490 E(ELEC)=-18587.051 | | E(HARM)=0.000 E(CDIH)=23.764 E(NCS )=0.000 E(NOE )=103.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1236.807 E(kin)=8612.984 temperature=501.040 | | Etotal =-9849.791 grad(E)=35.506 E(BOND)=2700.506 E(ANGL)=2444.157 | | E(DIHE)=2933.016 E(IMPR)=237.275 E(VDW )=323.787 E(ELEC)=-18605.131 | | E(HARM)=0.000 E(CDIH)=19.737 E(NCS )=0.000 E(NOE )=96.862 | | 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)=40.000 E(kin)=48.866 temperature=2.843 | | Etotal =48.421 grad(E)=0.266 E(BOND)=44.168 E(ANGL)=50.063 | | E(DIHE)=8.919 E(IMPR)=9.560 E(VDW )=31.506 E(ELEC)=43.559 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1170.380 E(kin)=8604.347 temperature=500.538 | | Etotal =-9774.727 grad(E)=35.504 E(BOND)=2696.799 E(ANGL)=2442.580 | | E(DIHE)=2956.095 E(IMPR)=232.451 E(VDW )=301.443 E(ELEC)=-18522.080 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=97.392 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.171 E(kin)=54.485 temperature=3.170 | | Etotal =101.730 grad(E)=0.274 E(BOND)=46.670 E(ANGL)=46.690 | | E(DIHE)=33.993 E(IMPR)=10.265 E(VDW )=54.985 E(ELEC)=80.208 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.02591 0.06015 0.04344 ang. mom. [amu A/ps] : -50291.11652-143383.22251 48798.89282 kin. ener. [Kcal/mol] : 2.12841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1490.133 E(kin)=8316.435 temperature=483.789 | | Etotal =-9806.567 grad(E)=34.764 E(BOND)=2552.941 E(ANGL)=2475.128 | | E(DIHE)=2928.773 E(IMPR)=331.462 E(VDW )=364.490 E(ELEC)=-18587.051 | | E(HARM)=0.000 E(CDIH)=23.764 E(NCS )=0.000 E(NOE )=103.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1979.583 E(kin)=8186.028 temperature=476.203 | | Etotal =-10165.610 grad(E)=34.394 E(BOND)=2570.377 E(ANGL)=2312.279 | | E(DIHE)=2905.611 E(IMPR)=257.672 E(VDW )=373.106 E(ELEC)=-18682.409 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=85.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1808.901 E(kin)=8223.004 temperature=478.354 | | Etotal =-10031.906 grad(E)=34.925 E(BOND)=2624.263 E(ANGL)=2366.134 | | E(DIHE)=2929.816 E(IMPR)=274.828 E(VDW )=324.806 E(ELEC)=-18670.965 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=98.227 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.557 E(kin)=49.878 temperature=2.902 | | Etotal =126.770 grad(E)=0.270 E(BOND)=43.422 E(ANGL)=73.779 | | E(DIHE)=21.373 E(IMPR)=22.303 E(VDW )=33.268 E(ELEC)=49.098 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=11.802 | | 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 679151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2114.436 E(kin)=8232.980 temperature=478.935 | | Etotal =-10347.416 grad(E)=34.383 E(BOND)=2588.610 E(ANGL)=2312.457 | | E(DIHE)=2922.717 E(IMPR)=259.906 E(VDW )=369.511 E(ELEC)=-18916.285 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=98.228 | | 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)=-2013.845 E(kin)=8184.140 temperature=476.093 | | Etotal =-10197.985 grad(E)=34.658 E(BOND)=2590.230 E(ANGL)=2334.968 | | E(DIHE)=2915.433 E(IMPR)=257.623 E(VDW )=314.171 E(ELEC)=-18724.196 | | E(HARM)=0.000 E(CDIH)=18.420 E(NCS )=0.000 E(NOE )=95.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.601 E(kin)=34.799 temperature=2.024 | | Etotal =66.118 grad(E)=0.153 E(BOND)=43.438 E(ANGL)=30.202 | | E(DIHE)=7.256 E(IMPR)=8.848 E(VDW )=26.277 E(ELEC)=71.874 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1911.373 E(kin)=8203.572 temperature=477.224 | | Etotal =-10114.946 grad(E)=34.792 E(BOND)=2607.247 E(ANGL)=2350.551 | | E(DIHE)=2922.624 E(IMPR)=266.225 E(VDW )=319.488 E(ELEC)=-18697.580 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=96.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.392 E(kin)=47.191 temperature=2.745 | | Etotal =130.831 grad(E)=0.257 E(BOND)=46.644 E(ANGL)=58.486 | | E(DIHE)=17.506 E(IMPR)=19.022 E(VDW )=30.445 E(ELEC)=67.057 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=9.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2151.559 E(kin)=8140.852 temperature=473.575 | | Etotal =-10292.411 grad(E)=34.440 E(BOND)=2537.347 E(ANGL)=2385.134 | | E(DIHE)=2897.474 E(IMPR)=248.835 E(VDW )=453.073 E(ELEC)=-18928.887 | | E(HARM)=0.000 E(CDIH)=18.715 E(NCS )=0.000 E(NOE )=95.897 | | 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)=-2127.484 E(kin)=8167.413 temperature=475.120 | | Etotal =-10294.897 grad(E)=34.509 E(BOND)=2582.034 E(ANGL)=2330.212 | | E(DIHE)=2926.943 E(IMPR)=265.627 E(VDW )=367.982 E(ELEC)=-18892.345 | | E(HARM)=0.000 E(CDIH)=17.855 E(NCS )=0.000 E(NOE )=106.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.615 E(kin)=36.293 temperature=2.111 | | Etotal =40.165 grad(E)=0.172 E(BOND)=34.049 E(ANGL)=44.320 | | E(DIHE)=14.670 E(IMPR)=10.930 E(VDW )=41.224 E(ELEC)=39.011 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1983.410 E(kin)=8191.519 temperature=476.523 | | Etotal =-10174.929 grad(E)=34.698 E(BOND)=2598.842 E(ANGL)=2343.771 | | E(DIHE)=2924.064 E(IMPR)=266.026 E(VDW )=335.653 E(ELEC)=-18762.502 | | E(HARM)=0.000 E(CDIH)=19.087 E(NCS )=0.000 E(NOE )=100.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.296 E(kin)=47.056 temperature=2.737 | | Etotal =138.365 grad(E)=0.268 E(BOND)=44.477 E(ANGL)=55.019 | | E(DIHE)=16.739 E(IMPR)=16.767 E(VDW )=41.316 E(ELEC)=109.246 | | E(HARM)=0.000 E(CDIH)=4.260 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 679302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2155.600 E(kin)=8041.355 temperature=467.787 | | Etotal =-10196.955 grad(E)=34.588 E(BOND)=2557.548 E(ANGL)=2392.158 | | E(DIHE)=2924.939 E(IMPR)=261.963 E(VDW )=429.750 E(ELEC)=-18870.919 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=92.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2156.843 E(kin)=8163.561 temperature=474.896 | | Etotal =-10320.403 grad(E)=34.467 E(BOND)=2581.918 E(ANGL)=2311.328 | | E(DIHE)=2922.129 E(IMPR)=259.015 E(VDW )=410.879 E(ELEC)=-18920.035 | | E(HARM)=0.000 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=97.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.377 E(kin)=62.749 temperature=3.650 | | Etotal =73.276 grad(E)=0.258 E(BOND)=38.610 E(ANGL)=45.639 | | E(DIHE)=12.779 E(IMPR)=8.661 E(VDW )=40.993 E(ELEC)=40.276 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2026.768 E(kin)=8184.530 temperature=476.116 | | Etotal =-10211.298 grad(E)=34.640 E(BOND)=2594.611 E(ANGL)=2335.660 | | E(DIHE)=2923.580 E(IMPR)=264.273 E(VDW )=354.459 E(ELEC)=-18801.885 | | E(HARM)=0.000 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=99.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.281 E(kin)=52.836 temperature=3.074 | | Etotal =140.247 grad(E)=0.283 E(BOND)=43.704 E(ANGL)=54.666 | | E(DIHE)=15.864 E(IMPR)=15.454 E(VDW )=52.549 E(ELEC)=118.363 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=9.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.03427 -0.05140 0.00969 ang. mom. [amu A/ps] : 277418.12897-106027.98350 -26002.57941 kin. ener. [Kcal/mol] : 1.34748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2277.648 E(kin)=7801.365 temperature=453.826 | | Etotal =-10079.013 grad(E)=34.170 E(BOND)=2507.896 E(ANGL)=2454.967 | | E(DIHE)=2924.939 E(IMPR)=366.748 E(VDW )=429.750 E(ELEC)=-18870.919 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=92.678 | | 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 679730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2758.951 E(kin)=7689.107 temperature=447.296 | | Etotal =-10448.057 grad(E)=33.897 E(BOND)=2477.091 E(ANGL)=2302.137 | | E(DIHE)=2869.135 E(IMPR)=286.130 E(VDW )=377.634 E(ELEC)=-18874.132 | | E(HARM)=0.000 E(CDIH)=23.809 E(NCS )=0.000 E(NOE )=90.138 | | 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)=-2658.175 E(kin)=7792.519 temperature=453.312 | | Etotal =-10450.694 grad(E)=33.839 E(BOND)=2531.751 E(ANGL)=2229.406 | | E(DIHE)=2917.040 E(IMPR)=295.712 E(VDW )=391.741 E(ELEC)=-18921.790 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=88.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.569 E(kin)=78.130 temperature=4.545 | | Etotal =129.244 grad(E)=0.258 E(BOND)=55.107 E(ANGL)=54.692 | | E(DIHE)=20.436 E(IMPR)=22.746 E(VDW )=27.702 E(ELEC)=36.178 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2974.140 E(kin)=7718.527 temperature=449.007 | | Etotal =-10692.667 grad(E)=33.755 E(BOND)=2531.650 E(ANGL)=2201.333 | | E(DIHE)=2915.301 E(IMPR)=279.163 E(VDW )=347.057 E(ELEC)=-19086.027 | | E(HARM)=0.000 E(CDIH)=26.048 E(NCS )=0.000 E(NOE )=92.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2892.471 E(kin)=7763.069 temperature=451.599 | | Etotal =-10655.540 grad(E)=33.588 E(BOND)=2505.037 E(ANGL)=2197.213 | | E(DIHE)=2906.559 E(IMPR)=288.718 E(VDW )=307.561 E(ELEC)=-18986.083 | | E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=106.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.021 E(kin)=53.078 temperature=3.088 | | Etotal =93.632 grad(E)=0.249 E(BOND)=41.752 E(ANGL)=35.317 | | E(DIHE)=11.944 E(IMPR)=4.282 E(VDW )=38.115 E(ELEC)=69.442 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=8.803 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2775.323 E(kin)=7777.794 temperature=452.455 | | Etotal =-10553.117 grad(E)=33.714 E(BOND)=2518.394 E(ANGL)=2213.309 | | E(DIHE)=2911.799 E(IMPR)=292.215 E(VDW )=349.651 E(ELEC)=-18953.937 | | E(HARM)=0.000 E(CDIH)=17.964 E(NCS )=0.000 E(NOE )=97.487 | | 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)=180.036 E(kin)=68.393 temperature=3.979 | | Etotal =152.401 grad(E)=0.283 E(BOND)=50.680 E(ANGL)=48.768 | | E(DIHE)=17.539 E(IMPR)=16.736 E(VDW )=53.681 E(ELEC)=64.023 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=13.287 | | 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 680110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3161.529 E(kin)=7722.101 temperature=449.215 | | Etotal =-10883.630 grad(E)=33.693 E(BOND)=2476.448 E(ANGL)=2136.427 | | E(DIHE)=2899.606 E(IMPR)=278.011 E(VDW )=392.071 E(ELEC)=-19164.956 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=81.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3059.894 E(kin)=7759.720 temperature=451.404 | | Etotal =-10819.615 grad(E)=33.439 E(BOND)=2483.080 E(ANGL)=2175.966 | | E(DIHE)=2909.199 E(IMPR)=284.537 E(VDW )=393.303 E(ELEC)=-19174.139 | | E(HARM)=0.000 E(CDIH)=16.242 E(NCS )=0.000 E(NOE )=92.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.646 E(kin)=37.036 temperature=2.154 | | Etotal =68.079 grad(E)=0.185 E(BOND)=44.790 E(ANGL)=38.510 | | E(DIHE)=8.204 E(IMPR)=9.578 E(VDW )=18.474 E(ELEC)=57.033 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=9.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2870.180 E(kin)=7771.770 temperature=452.105 | | Etotal =-10641.950 grad(E)=33.622 E(BOND)=2506.623 E(ANGL)=2200.862 | | E(DIHE)=2910.933 E(IMPR)=289.656 E(VDW )=364.201 E(ELEC)=-19027.338 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=95.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.494 E(kin)=60.400 temperature=3.514 | | Etotal =181.139 grad(E)=0.286 E(BOND)=51.557 E(ANGL)=48.885 | | E(DIHE)=15.133 E(IMPR)=15.179 E(VDW )=49.581 E(ELEC)=120.798 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=12.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3116.813 E(kin)=7726.717 temperature=449.484 | | Etotal =-10843.530 grad(E)=33.165 E(BOND)=2478.932 E(ANGL)=2196.800 | | E(DIHE)=2878.848 E(IMPR)=273.962 E(VDW )=396.929 E(ELEC)=-19176.402 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=88.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3128.249 E(kin)=7728.524 temperature=449.589 | | Etotal =-10856.774 grad(E)=33.319 E(BOND)=2473.545 E(ANGL)=2204.245 | | E(DIHE)=2892.056 E(IMPR)=278.226 E(VDW )=358.102 E(ELEC)=-19175.600 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=94.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.435 E(kin)=52.752 temperature=3.069 | | Etotal =61.121 grad(E)=0.384 E(BOND)=46.543 E(ANGL)=49.658 | | E(DIHE)=13.401 E(IMPR)=7.482 E(VDW )=22.173 E(ELEC)=23.413 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2934.697 E(kin)=7760.958 temperature=451.476 | | Etotal =-10695.656 grad(E)=33.546 E(BOND)=2498.353 E(ANGL)=2201.707 | | E(DIHE)=2906.213 E(IMPR)=286.798 E(VDW )=362.677 E(ELEC)=-19064.403 | | E(HARM)=0.000 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=95.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.927 E(kin)=61.502 temperature=3.578 | | Etotal =184.920 grad(E)=0.339 E(BOND)=52.348 E(ANGL)=49.102 | | E(DIHE)=16.836 E(IMPR)=14.536 E(VDW )=44.426 E(ELEC)=123.299 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=11.173 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.02242 0.02788 0.04204 ang. mom. [amu A/ps] :-206939.81012 40018.34955 -59998.32926 kin. ener. [Kcal/mol] : 1.05008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3288.882 E(kin)=7420.540 temperature=431.673 | | Etotal =-10709.422 grad(E)=32.901 E(BOND)=2438.456 E(ANGL)=2261.800 | | E(DIHE)=2878.848 E(IMPR)=383.547 E(VDW )=396.929 E(ELEC)=-19176.402 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=88.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3924.852 E(kin)=7327.063 temperature=426.235 | | Etotal =-11251.915 grad(E)=31.872 E(BOND)=2337.556 E(ANGL)=2045.707 | | E(DIHE)=2897.914 E(IMPR)=292.681 E(VDW )=406.716 E(ELEC)=-19332.926 | | E(HARM)=0.000 E(CDIH)=19.706 E(NCS )=0.000 E(NOE )=80.730 | | 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)=-3696.813 E(kin)=7381.792 temperature=429.419 | | Etotal =-11078.605 grad(E)=32.235 E(BOND)=2396.093 E(ANGL)=2103.215 | | E(DIHE)=2892.110 E(IMPR)=312.329 E(VDW )=374.052 E(ELEC)=-19265.879 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=95.302 | | 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)=183.884 E(kin)=48.384 temperature=2.815 | | Etotal =148.834 grad(E)=0.294 E(BOND)=42.649 E(ANGL)=59.533 | | E(DIHE)=12.130 E(IMPR)=19.798 E(VDW )=19.013 E(ELEC)=75.212 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4019.606 E(kin)=7337.721 temperature=426.855 | | Etotal =-11357.327 grad(E)=31.773 E(BOND)=2384.119 E(ANGL)=2007.856 | | E(DIHE)=2889.987 E(IMPR)=301.826 E(VDW )=526.237 E(ELEC)=-19574.722 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=97.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3954.068 E(kin)=7317.556 temperature=425.682 | | Etotal =-11271.623 grad(E)=31.913 E(BOND)=2358.998 E(ANGL)=2032.822 | | E(DIHE)=2900.686 E(IMPR)=298.611 E(VDW )=461.902 E(ELEC)=-19427.513 | | E(HARM)=0.000 E(CDIH)=14.770 E(NCS )=0.000 E(NOE )=88.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.884 E(kin)=40.570 temperature=2.360 | | Etotal =51.587 grad(E)=0.188 E(BOND)=32.521 E(ANGL)=36.468 | | E(DIHE)=4.927 E(IMPR)=11.523 E(VDW )=60.566 E(ELEC)=74.189 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3825.440 E(kin)=7349.674 temperature=427.550 | | Etotal =-11175.114 grad(E)=32.074 E(BOND)=2377.546 E(ANGL)=2068.019 | | E(DIHE)=2896.398 E(IMPR)=305.470 E(VDW )=417.977 E(ELEC)=-19346.696 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=91.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.957 E(kin)=55.000 temperature=3.200 | | Etotal =147.378 grad(E)=0.295 E(BOND)=42.217 E(ANGL)=60.629 | | E(DIHE)=10.202 E(IMPR)=17.590 E(VDW )=62.803 E(ELEC)=110.054 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4044.738 E(kin)=7261.196 temperature=422.403 | | Etotal =-11305.933 grad(E)=32.037 E(BOND)=2407.886 E(ANGL)=2017.188 | | E(DIHE)=2881.070 E(IMPR)=314.613 E(VDW )=456.922 E(ELEC)=-19492.088 | | E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=93.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4082.493 E(kin)=7307.736 temperature=425.111 | | Etotal =-11390.229 grad(E)=31.754 E(BOND)=2347.307 E(ANGL)=2025.288 | | E(DIHE)=2888.194 E(IMPR)=303.888 E(VDW )=500.759 E(ELEC)=-19570.571 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=97.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.666 E(kin)=35.981 temperature=2.093 | | Etotal =40.527 grad(E)=0.131 E(BOND)=30.173 E(ANGL)=28.965 | | E(DIHE)=10.215 E(IMPR)=6.018 E(VDW )=28.440 E(ELEC)=57.567 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=3.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3911.125 E(kin)=7335.695 temperature=426.737 | | Etotal =-11246.819 grad(E)=31.967 E(BOND)=2367.466 E(ANGL)=2053.775 | | E(DIHE)=2893.663 E(IMPR)=304.943 E(VDW )=445.571 E(ELEC)=-19421.321 | | E(HARM)=0.000 E(CDIH)=15.378 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 150 steps ----------------------- | E(kin)+E(total)=193.695 E(kin)=53.283 temperature=3.100 | | Etotal =159.094 grad(E)=0.294 E(BOND)=41.169 E(ANGL)=56.000 | | E(DIHE)=10.915 E(IMPR)=14.796 E(VDW )=66.498 E(ELEC)=142.538 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4001.524 E(kin)=7348.000 temperature=427.453 | | Etotal =-11349.524 grad(E)=31.884 E(BOND)=2336.858 E(ANGL)=2063.844 | | E(DIHE)=2878.339 E(IMPR)=318.338 E(VDW )=450.080 E(ELEC)=-19512.414 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=103.571 | | 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)=-4058.077 E(kin)=7302.873 temperature=424.828 | | Etotal =-11360.950 grad(E)=31.775 E(BOND)=2347.003 E(ANGL)=2016.132 | | E(DIHE)=2876.242 E(IMPR)=314.526 E(VDW )=459.196 E(ELEC)=-19484.495 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=93.964 | | 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)=34.323 E(kin)=49.902 temperature=2.903 | | Etotal =60.511 grad(E)=0.315 E(BOND)=37.405 E(ANGL)=33.300 | | E(DIHE)=6.803 E(IMPR)=15.538 E(VDW )=23.439 E(ELEC)=30.853 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=7.233 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3947.863 E(kin)=7327.489 temperature=426.260 | | Etotal =-11275.352 grad(E)=31.919 E(BOND)=2362.350 E(ANGL)=2044.364 | | E(DIHE)=2889.308 E(IMPR)=307.339 E(VDW )=448.977 E(ELEC)=-19437.114 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=93.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.227 E(kin)=54.349 temperature=3.162 | | Etotal =149.469 grad(E)=0.311 E(BOND)=41.224 E(ANGL)=53.804 | | E(DIHE)=12.563 E(IMPR)=15.549 E(VDW )=59.064 E(ELEC)=127.374 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=7.527 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.04109 -0.01031 -0.02873 ang. mom. [amu A/ps] :-137549.45101 25895.55882-170451.09421 kin. ener. [Kcal/mol] : 0.90276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4383.416 E(kin)=6819.359 temperature=396.700 | | Etotal =-11202.775 grad(E)=31.688 E(BOND)=2297.447 E(ANGL)=2122.669 | | E(DIHE)=2878.339 E(IMPR)=445.674 E(VDW )=450.080 E(ELEC)=-19512.414 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=103.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4781.113 E(kin)=6923.019 temperature=402.731 | | Etotal =-11704.132 grad(E)=30.946 E(BOND)=2263.901 E(ANGL)=1959.972 | | E(DIHE)=2889.677 E(IMPR)=290.926 E(VDW )=438.499 E(ELEC)=-19649.435 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=86.357 | | 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)=-4615.167 E(kin)=6926.588 temperature=402.938 | | Etotal =-11541.755 grad(E)=31.299 E(BOND)=2268.959 E(ANGL)=1970.058 | | E(DIHE)=2899.887 E(IMPR)=339.156 E(VDW )=387.299 E(ELEC)=-19520.027 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=96.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.591 E(kin)=45.360 temperature=2.639 | | Etotal =129.735 grad(E)=0.265 E(BOND)=39.074 E(ANGL)=41.465 | | E(DIHE)=8.973 E(IMPR)=36.656 E(VDW )=39.267 E(ELEC)=56.940 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.335 | | 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 687464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5031.063 E(kin)=6912.729 temperature=402.132 | | Etotal =-11943.791 grad(E)=30.526 E(BOND)=2226.614 E(ANGL)=1961.618 | | E(DIHE)=2891.951 E(IMPR)=309.322 E(VDW )=621.546 E(ELEC)=-20068.720 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=94.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.301 E(kin)=6905.438 temperature=401.708 | | Etotal =-11792.738 grad(E)=31.031 E(BOND)=2257.459 E(ANGL)=1949.198 | | E(DIHE)=2900.280 E(IMPR)=318.823 E(VDW )=537.555 E(ELEC)=-19866.161 | | E(HARM)=0.000 E(CDIH)=16.313 E(NCS )=0.000 E(NOE )=93.794 | | 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)=80.737 E(kin)=41.748 temperature=2.429 | | Etotal =96.415 grad(E)=0.373 E(BOND)=42.069 E(ANGL)=44.257 | | E(DIHE)=8.702 E(IMPR)=13.440 E(VDW )=56.672 E(ELEC)=130.999 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4751.234 E(kin)=6916.013 temperature=402.323 | | Etotal =-11667.247 grad(E)=31.165 E(BOND)=2263.209 E(ANGL)=1959.628 | | E(DIHE)=2900.083 E(IMPR)=328.990 E(VDW )=462.427 E(ELEC)=-19693.094 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=95.360 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.136 E(kin)=44.856 temperature=2.609 | | Etotal =169.740 grad(E)=0.350 E(BOND)=41.004 E(ANGL)=44.134 | | E(DIHE)=8.841 E(IMPR)=29.419 E(VDW )=89.560 E(ELEC)=200.383 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5207.995 E(kin)=6966.495 temperature=405.260 | | Etotal =-12174.490 grad(E)=30.867 E(BOND)=2152.776 E(ANGL)=1870.330 | | E(DIHE)=2872.499 E(IMPR)=328.770 E(VDW )=695.479 E(ELEC)=-20199.180 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=90.474 | | 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)=-5113.800 E(kin)=6901.690 temperature=401.490 | | Etotal =-12015.490 grad(E)=30.789 E(BOND)=2233.576 E(ANGL)=1918.840 | | E(DIHE)=2887.997 E(IMPR)=319.998 E(VDW )=626.732 E(ELEC)=-20106.469 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=90.585 | | 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)=54.216 E(kin)=48.800 temperature=2.839 | | Etotal =76.791 grad(E)=0.394 E(BOND)=32.633 E(ANGL)=43.618 | | E(DIHE)=15.416 E(IMPR)=7.262 E(VDW )=37.691 E(ELEC)=58.838 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=4.626 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4872.089 E(kin)=6911.239 temperature=402.045 | | Etotal =-11783.328 grad(E)=31.039 E(BOND)=2253.331 E(ANGL)=1946.032 | | E(DIHE)=2896.055 E(IMPR)=325.992 E(VDW )=517.195 E(ELEC)=-19830.886 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=93.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.075 E(kin)=46.699 temperature=2.717 | | Etotal =219.370 grad(E)=0.406 E(BOND)=40.878 E(ANGL)=47.984 | | E(DIHE)=12.798 E(IMPR)=24.749 E(VDW )=108.720 E(ELEC)=256.702 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5188.610 E(kin)=6887.021 temperature=400.637 | | Etotal =-12075.630 grad(E)=30.904 E(BOND)=2153.837 E(ANGL)=1919.569 | | E(DIHE)=2888.892 E(IMPR)=324.514 E(VDW )=637.074 E(ELEC)=-20113.445 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=95.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5242.797 E(kin)=6871.928 temperature=399.759 | | Etotal =-12114.725 grad(E)=30.620 E(BOND)=2223.669 E(ANGL)=1901.506 | | E(DIHE)=2876.298 E(IMPR)=318.586 E(VDW )=631.492 E(ELEC)=-20177.212 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=97.014 | | 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)=24.876 E(kin)=45.921 temperature=2.671 | | Etotal =52.697 grad(E)=0.302 E(BOND)=40.687 E(ANGL)=43.185 | | E(DIHE)=8.006 E(IMPR)=7.485 E(VDW )=26.531 E(ELEC)=29.202 | | E(HARM)=0.000 E(CDIH)=2.451 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4964.766 E(kin)=6901.411 temperature=401.474 | | Etotal =-11866.177 grad(E)=30.934 E(BOND)=2245.916 E(ANGL)=1934.901 | | E(DIHE)=2891.115 E(IMPR)=324.141 E(VDW )=545.769 E(ELEC)=-19917.467 | | E(HARM)=0.000 E(CDIH)=14.868 E(NCS )=0.000 E(NOE )=94.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.484 E(kin)=49.523 temperature=2.881 | | Etotal =239.538 grad(E)=0.424 E(BOND)=42.803 E(ANGL)=50.644 | | E(DIHE)=14.562 E(IMPR)=21.993 E(VDW )=107.193 E(ELEC)=268.560 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=5.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.03409 -0.00771 0.00285 ang. mom. [amu A/ps] :-147618.66358-237073.75723 163032.77206 kin. ener. [Kcal/mol] : 0.42366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5437.867 E(kin)=6494.275 temperature=377.789 | | Etotal =-11932.141 grad(E)=30.733 E(BOND)=2114.309 E(ANGL)=1972.781 | | E(DIHE)=2888.892 E(IMPR)=454.319 E(VDW )=637.074 E(ELEC)=-20113.445 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=95.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5895.929 E(kin)=6392.227 temperature=371.853 | | Etotal =-12288.156 grad(E)=30.335 E(BOND)=2121.601 E(ANGL)=1814.326 | | E(DIHE)=2923.459 E(IMPR)=316.176 E(VDW )=621.157 E(ELEC)=-20182.353 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=90.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5746.445 E(kin)=6501.241 temperature=378.195 | | Etotal =-12247.686 grad(E)=30.172 E(BOND)=2155.961 E(ANGL)=1837.409 | | E(DIHE)=2888.785 E(IMPR)=337.697 E(VDW )=570.162 E(ELEC)=-20145.050 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=94.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.871 E(kin)=58.865 temperature=3.424 | | Etotal =117.210 grad(E)=0.387 E(BOND)=45.799 E(ANGL)=43.791 | | E(DIHE)=12.465 E(IMPR)=29.674 E(VDW )=44.233 E(ELEC)=30.157 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=7.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5947.401 E(kin)=6468.500 temperature=376.290 | | Etotal =-12415.901 grad(E)=29.760 E(BOND)=2161.662 E(ANGL)=1782.488 | | E(DIHE)=2901.311 E(IMPR)=316.708 E(VDW )=720.988 E(ELEC)=-20413.594 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=97.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5923.856 E(kin)=6452.633 temperature=375.367 | | Etotal =-12376.488 grad(E)=29.988 E(BOND)=2144.183 E(ANGL)=1789.414 | | E(DIHE)=2909.520 E(IMPR)=317.325 E(VDW )=637.915 E(ELEC)=-20280.671 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=91.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.608 E(kin)=41.378 temperature=2.407 | | Etotal =43.914 grad(E)=0.256 E(BOND)=39.413 E(ANGL)=41.322 | | E(DIHE)=12.548 E(IMPR)=6.909 E(VDW )=42.023 E(ELEC)=55.252 | | E(HARM)=0.000 E(CDIH)=2.861 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5835.150 E(kin)=6476.937 temperature=376.781 | | Etotal =-12312.087 grad(E)=30.080 E(BOND)=2150.072 E(ANGL)=1813.411 | | E(DIHE)=2899.152 E(IMPR)=327.511 E(VDW )=604.039 E(ELEC)=-20212.861 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=92.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.255 E(kin)=56.385 temperature=3.280 | | Etotal =109.457 grad(E)=0.341 E(BOND)=43.129 E(ANGL)=48.872 | | E(DIHE)=16.245 E(IMPR)=23.831 E(VDW )=54.853 E(ELEC)=81.113 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=7.397 | | 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 688211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6031.320 E(kin)=6430.604 temperature=374.086 | | Etotal =-12461.924 grad(E)=29.852 E(BOND)=2173.560 E(ANGL)=1819.054 | | E(DIHE)=2893.236 E(IMPR)=304.353 E(VDW )=610.422 E(ELEC)=-20373.018 | | E(HARM)=0.000 E(CDIH)=14.531 E(NCS )=0.000 E(NOE )=95.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5986.775 E(kin)=6455.925 temperature=375.559 | | Etotal =-12442.700 grad(E)=29.967 E(BOND)=2143.294 E(ANGL)=1791.165 | | E(DIHE)=2895.752 E(IMPR)=304.721 E(VDW )=606.559 E(ELEC)=-20292.886 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=93.617 | | 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)=38.618 E(kin)=35.275 temperature=2.052 | | Etotal =49.859 grad(E)=0.164 E(BOND)=43.549 E(ANGL)=34.063 | | E(DIHE)=6.083 E(IMPR)=9.847 E(VDW )=50.292 E(ELEC)=44.092 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5885.692 E(kin)=6469.933 temperature=376.373 | | Etotal =-12355.625 grad(E)=30.042 E(BOND)=2147.813 E(ANGL)=1805.996 | | E(DIHE)=2898.019 E(IMPR)=319.914 E(VDW )=604.879 E(ELEC)=-20239.536 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=93.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.749 E(kin)=51.307 temperature=2.985 | | Etotal =112.281 grad(E)=0.299 E(BOND)=43.387 E(ANGL)=45.706 | | E(DIHE)=13.815 E(IMPR)=22.942 E(VDW )=53.389 E(ELEC)=80.358 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6065.900 E(kin)=6500.450 temperature=378.149 | | Etotal =-12566.349 grad(E)=29.676 E(BOND)=2078.883 E(ANGL)=1818.278 | | E(DIHE)=2872.853 E(IMPR)=328.908 E(VDW )=652.487 E(ELEC)=-20425.559 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=95.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6068.059 E(kin)=6452.445 temperature=375.356 | | Etotal =-12520.504 grad(E)=29.868 E(BOND)=2128.786 E(ANGL)=1809.282 | | E(DIHE)=2884.611 E(IMPR)=315.318 E(VDW )=615.974 E(ELEC)=-20382.283 | | E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=95.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.581 E(kin)=37.420 temperature=2.177 | | Etotal =41.695 grad(E)=0.167 E(BOND)=34.497 E(ANGL)=29.095 | | E(DIHE)=13.058 E(IMPR)=13.879 E(VDW )=16.149 E(ELEC)=41.378 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=4.195 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5931.284 E(kin)=6465.561 temperature=376.119 | | Etotal =-12396.845 grad(E)=29.999 E(BOND)=2143.056 E(ANGL)=1806.817 | | E(DIHE)=2894.667 E(IMPR)=318.765 E(VDW )=607.653 E(ELEC)=-20275.223 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=93.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.203 E(kin)=48.803 temperature=2.839 | | Etotal =122.422 grad(E)=0.282 E(BOND)=42.157 E(ANGL)=42.195 | | E(DIHE)=14.814 E(IMPR)=21.139 E(VDW )=47.181 E(ELEC)=95.350 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.02740 0.00549 0.03681 ang. mom. [amu A/ps] :-187323.91672 176007.66039 107724.40627 kin. ener. [Kcal/mol] : 0.73602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6430.117 E(kin)=5986.368 temperature=348.243 | | Etotal =-12416.485 grad(E)=29.611 E(BOND)=2043.986 E(ANGL)=1871.476 | | E(DIHE)=2872.853 E(IMPR)=460.471 E(VDW )=652.487 E(ELEC)=-20425.559 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=95.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6878.208 E(kin)=6061.842 temperature=352.634 | | Etotal =-12940.050 grad(E)=28.941 E(BOND)=2080.977 E(ANGL)=1679.963 | | E(DIHE)=2888.854 E(IMPR)=264.967 E(VDW )=555.203 E(ELEC)=-20528.912 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=109.643 | | 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)=-6685.008 E(kin)=6073.706 temperature=353.324 | | Etotal =-12758.713 grad(E)=29.111 E(BOND)=2075.402 E(ANGL)=1712.802 | | E(DIHE)=2881.237 E(IMPR)=317.015 E(VDW )=573.246 E(ELEC)=-20427.554 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=96.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.247 E(kin)=43.314 temperature=2.520 | | Etotal =136.436 grad(E)=0.294 E(BOND)=33.378 E(ANGL)=44.003 | | E(DIHE)=11.026 E(IMPR)=40.133 E(VDW )=30.210 E(ELEC)=37.457 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=4.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7022.823 E(kin)=6082.271 temperature=353.822 | | Etotal =-13105.094 grad(E)=28.536 E(BOND)=2042.606 E(ANGL)=1654.424 | | E(DIHE)=2899.864 E(IMPR)=276.889 E(VDW )=635.896 E(ELEC)=-20720.032 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=92.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6942.881 E(kin)=6033.555 temperature=350.988 | | Etotal =-12976.437 grad(E)=28.871 E(BOND)=2055.012 E(ANGL)=1641.774 | | E(DIHE)=2894.668 E(IMPR)=295.228 E(VDW )=571.659 E(ELEC)=-20542.435 | | E(HARM)=0.000 E(CDIH)=14.402 E(NCS )=0.000 E(NOE )=93.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.575 E(kin)=33.367 temperature=1.941 | | Etotal =56.579 grad(E)=0.201 E(BOND)=38.784 E(ANGL)=30.141 | | E(DIHE)=5.896 E(IMPR)=14.234 E(VDW )=27.120 E(ELEC)=72.271 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6813.945 E(kin)=6053.631 temperature=352.156 | | Etotal =-12867.575 grad(E)=28.991 E(BOND)=2065.207 E(ANGL)=1677.288 | | E(DIHE)=2887.953 E(IMPR)=306.121 E(VDW )=572.453 E(ELEC)=-20484.995 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=94.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.888 E(kin)=43.563 temperature=2.534 | | Etotal =150.860 grad(E)=0.279 E(BOND)=37.591 E(ANGL)=51.804 | | E(DIHE)=11.103 E(IMPR)=32.020 E(VDW )=28.717 E(ELEC)=81.317 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7078.299 E(kin)=6014.046 temperature=349.853 | | Etotal =-13092.345 grad(E)=28.633 E(BOND)=2037.169 E(ANGL)=1640.942 | | E(DIHE)=2905.351 E(IMPR)=295.472 E(VDW )=704.275 E(ELEC)=-20771.846 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=84.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7052.893 E(kin)=6022.454 temperature=350.342 | | Etotal =-13075.346 grad(E)=28.715 E(BOND)=2031.065 E(ANGL)=1638.928 | | E(DIHE)=2914.671 E(IMPR)=301.407 E(VDW )=629.037 E(ELEC)=-20692.602 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=89.449 | | 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)=16.764 E(kin)=28.332 temperature=1.648 | | Etotal =31.579 grad(E)=0.153 E(BOND)=28.732 E(ANGL)=26.465 | | E(DIHE)=7.272 E(IMPR)=13.468 E(VDW )=38.165 E(ELEC)=33.984 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6893.594 E(kin)=6043.238 temperature=351.551 | | Etotal =-12936.832 grad(E)=28.899 E(BOND)=2053.826 E(ANGL)=1664.501 | | E(DIHE)=2896.859 E(IMPR)=304.550 E(VDW )=591.314 E(ELEC)=-20554.197 | | E(HARM)=0.000 E(CDIH)=13.181 E(NCS )=0.000 E(NOE )=93.134 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.058 E(kin)=41.818 temperature=2.433 | | Etotal =158.424 grad(E)=0.277 E(BOND)=38.423 E(ANGL)=48.472 | | E(DIHE)=16.076 E(IMPR)=27.367 E(VDW )=41.795 E(ELEC)=119.880 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7188.684 E(kin)=5961.753 temperature=346.811 | | Etotal =-13150.436 grad(E)=28.865 E(BOND)=2045.988 E(ANGL)=1653.036 | | E(DIHE)=2900.968 E(IMPR)=322.597 E(VDW )=685.102 E(ELEC)=-20878.017 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=103.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7143.028 E(kin)=6029.353 temperature=350.744 | | Etotal =-13172.381 grad(E)=28.653 E(BOND)=2034.019 E(ANGL)=1645.611 | | E(DIHE)=2896.931 E(IMPR)=313.495 E(VDW )=669.533 E(ELEC)=-20837.916 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=91.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.502 E(kin)=37.739 temperature=2.195 | | Etotal =54.618 grad(E)=0.192 E(BOND)=26.816 E(ANGL)=20.529 | | E(DIHE)=7.301 E(IMPR)=17.554 E(VDW )=21.431 E(ELEC)=39.073 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6955.952 E(kin)=6039.767 temperature=351.350 | | Etotal =-12995.719 grad(E)=28.838 E(BOND)=2048.875 E(ANGL)=1659.779 | | E(DIHE)=2896.877 E(IMPR)=306.786 E(VDW )=610.869 E(ELEC)=-20625.127 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=92.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.993 E(kin)=41.277 temperature=2.401 | | Etotal =173.125 grad(E)=0.279 E(BOND)=36.886 E(ANGL)=43.982 | | E(DIHE)=14.393 E(IMPR)=25.568 E(VDW )=50.716 E(ELEC)=162.029 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=5.837 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.04922 0.00119 -0.00942 ang. mom. [amu A/ps] : 220565.90142 -34018.02056 27287.71152 kin. ener. [Kcal/mol] : 0.86580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7450.501 E(kin)=5555.463 temperature=323.176 | | Etotal =-13005.964 grad(E)=28.892 E(BOND)=2012.883 E(ANGL)=1701.575 | | E(DIHE)=2900.968 E(IMPR)=451.636 E(VDW )=685.102 E(ELEC)=-20878.017 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=103.134 | | 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 703016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7945.778 E(kin)=5612.286 temperature=326.482 | | Etotal =-13558.064 grad(E)=27.767 E(BOND)=1964.802 E(ANGL)=1536.886 | | E(DIHE)=2918.968 E(IMPR)=293.178 E(VDW )=745.305 E(ELEC)=-21124.935 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=96.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7737.894 E(kin)=5647.651 temperature=328.539 | | Etotal =-13385.545 grad(E)=28.108 E(BOND)=1978.426 E(ANGL)=1583.187 | | E(DIHE)=2912.041 E(IMPR)=318.120 E(VDW )=685.323 E(ELEC)=-20966.512 | | E(HARM)=0.000 E(CDIH)=12.161 E(NCS )=0.000 E(NOE )=91.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.227 E(kin)=36.438 temperature=2.120 | | Etotal =140.853 grad(E)=0.323 E(BOND)=31.509 E(ANGL)=36.665 | | E(DIHE)=6.724 E(IMPR)=39.561 E(VDW )=28.625 E(ELEC)=76.780 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8138.297 E(kin)=5612.179 temperature=326.476 | | Etotal =-13750.476 grad(E)=27.649 E(BOND)=1987.257 E(ANGL)=1515.704 | | E(DIHE)=2885.163 E(IMPR)=307.179 E(VDW )=773.894 E(ELEC)=-21325.457 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=95.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8067.571 E(kin)=5610.993 temperature=326.407 | | Etotal =-13678.564 grad(E)=27.757 E(BOND)=1953.784 E(ANGL)=1527.473 | | E(DIHE)=2914.623 E(IMPR)=297.298 E(VDW )=709.131 E(ELEC)=-21192.976 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=98.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.241 E(kin)=31.125 temperature=1.811 | | Etotal =48.176 grad(E)=0.180 E(BOND)=34.017 E(ANGL)=25.543 | | E(DIHE)=12.264 E(IMPR)=7.336 E(VDW )=44.142 E(ELEC)=61.238 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7902.733 E(kin)=5629.322 temperature=327.473 | | Etotal =-13532.055 grad(E)=27.932 E(BOND)=1966.105 E(ANGL)=1555.330 | | E(DIHE)=2913.332 E(IMPR)=307.709 E(VDW )=697.227 E(ELEC)=-21079.744 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=95.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.841 E(kin)=38.525 temperature=2.241 | | Etotal =180.403 grad(E)=0.315 E(BOND)=35.025 E(ANGL)=42.124 | | E(DIHE)=9.974 E(IMPR)=30.296 E(VDW )=39.060 E(ELEC)=132.831 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8213.070 E(kin)=5615.103 temperature=326.646 | | Etotal =-13828.172 grad(E)=27.680 E(BOND)=1901.028 E(ANGL)=1536.852 | | E(DIHE)=2917.229 E(IMPR)=292.843 E(VDW )=769.793 E(ELEC)=-21357.701 | | E(HARM)=0.000 E(CDIH)=17.435 E(NCS )=0.000 E(NOE )=94.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8154.119 E(kin)=5596.245 temperature=325.549 | | Etotal =-13750.364 grad(E)=27.630 E(BOND)=1936.856 E(ANGL)=1533.357 | | E(DIHE)=2899.362 E(IMPR)=292.414 E(VDW )=800.669 E(ELEC)=-21327.488 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=100.110 | | 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)=24.003 E(kin)=33.204 temperature=1.932 | | Etotal =45.463 grad(E)=0.216 E(BOND)=36.840 E(ANGL)=25.693 | | E(DIHE)=7.174 E(IMPR)=11.105 E(VDW )=23.837 E(ELEC)=54.273 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7986.528 E(kin)=5618.297 temperature=326.831 | | Etotal =-13604.825 grad(E)=27.832 E(BOND)=1956.355 E(ANGL)=1548.006 | | E(DIHE)=2908.675 E(IMPR)=302.611 E(VDW )=731.708 E(ELEC)=-21162.325 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=96.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.458 E(kin)=40.001 temperature=2.327 | | Etotal =181.595 grad(E)=0.319 E(BOND)=38.215 E(ANGL)=38.862 | | E(DIHE)=11.262 E(IMPR)=26.551 E(VDW )=59.869 E(ELEC)=162.431 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8259.395 E(kin)=5511.897 temperature=320.642 | | Etotal =-13771.292 grad(E)=27.515 E(BOND)=1907.431 E(ANGL)=1553.646 | | E(DIHE)=2899.468 E(IMPR)=293.397 E(VDW )=843.153 E(ELEC)=-21383.582 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=105.675 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8272.117 E(kin)=5589.847 temperature=325.176 | | Etotal =-13861.963 grad(E)=27.475 E(BOND)=1923.780 E(ANGL)=1537.164 | | E(DIHE)=2904.971 E(IMPR)=281.284 E(VDW )=805.622 E(ELEC)=-21417.918 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=90.124 | | 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)=19.672 E(kin)=31.382 temperature=1.826 | | Etotal =31.260 grad(E)=0.171 E(BOND)=28.273 E(ANGL)=28.884 | | E(DIHE)=9.335 E(IMPR)=15.975 E(VDW )=41.519 E(ELEC)=60.959 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8057.925 E(kin)=5611.184 temperature=326.418 | | Etotal =-13669.109 grad(E)=27.742 E(BOND)=1948.211 E(ANGL)=1545.295 | | E(DIHE)=2907.749 E(IMPR)=297.279 E(VDW )=750.186 E(ELEC)=-21226.224 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=95.219 | | 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 200 steps ----------------------- | E(kin)+E(total)=215.490 E(kin)=39.975 temperature=2.325 | | Etotal =193.325 grad(E)=0.328 E(BOND)=38.653 E(ANGL)=36.923 | | E(DIHE)=10.931 E(IMPR)=26.035 E(VDW )=64.371 E(ELEC)=181.565 | | E(HARM)=0.000 E(CDIH)=3.910 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.01172 0.01454 -0.01419 ang. mom. [amu A/ps] : 114865.72420 55419.46937-101621.73080 kin. ener. [Kcal/mol] : 0.18957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8444.925 E(kin)=5191.039 temperature=301.977 | | Etotal =-13635.965 grad(E)=27.666 E(BOND)=1877.252 E(ANGL)=1604.040 | | E(DIHE)=2899.468 E(IMPR)=408.508 E(VDW )=843.153 E(ELEC)=-21383.582 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=105.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9014.423 E(kin)=5179.289 temperature=301.293 | | Etotal =-14193.712 grad(E)=26.681 E(BOND)=1840.258 E(ANGL)=1410.806 | | E(DIHE)=2919.526 E(IMPR)=289.726 E(VDW )=762.845 E(ELEC)=-21518.875 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=89.875 | | 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)=-8801.975 E(kin)=5226.386 temperature=304.033 | | Etotal =-14028.361 grad(E)=27.181 E(BOND)=1863.330 E(ANGL)=1508.081 | | E(DIHE)=2910.099 E(IMPR)=300.119 E(VDW )=752.251 E(ELEC)=-21463.338 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=88.279 | | 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)=182.579 E(kin)=48.785 temperature=2.838 | | Etotal =155.369 grad(E)=0.297 E(BOND)=37.589 E(ANGL)=48.273 | | E(DIHE)=7.553 E(IMPR)=29.290 E(VDW )=34.982 E(ELEC)=37.052 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=7.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9186.196 E(kin)=5138.849 temperature=298.941 | | Etotal =-14325.045 grad(E)=26.547 E(BOND)=1805.821 E(ANGL)=1435.235 | | E(DIHE)=2912.329 E(IMPR)=283.922 E(VDW )=824.904 E(ELEC)=-21685.469 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=82.248 | | 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)=-9124.831 E(kin)=5176.904 temperature=301.154 | | Etotal =-14301.734 grad(E)=26.806 E(BOND)=1837.955 E(ANGL)=1441.769 | | E(DIHE)=2912.397 E(IMPR)=284.314 E(VDW )=778.406 E(ELEC)=-21660.810 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=93.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.469 E(kin)=35.551 temperature=2.068 | | Etotal =63.747 grad(E)=0.268 E(BOND)=20.779 E(ANGL)=21.272 | | E(DIHE)=6.311 E(IMPR)=17.742 E(VDW )=19.145 E(ELEC)=39.521 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8963.403 E(kin)=5201.645 temperature=302.594 | | Etotal =-14165.048 grad(E)=26.994 E(BOND)=1850.643 E(ANGL)=1474.925 | | E(DIHE)=2911.248 E(IMPR)=292.216 E(VDW )=765.328 E(ELEC)=-21562.074 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=90.986 | | 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 100 steps ----------------------- | E(kin)+E(total)=211.671 E(kin)=49.336 temperature=2.870 | | Etotal =181.066 grad(E)=0.339 E(BOND)=32.914 E(ANGL)=49.907 | | E(DIHE)=7.054 E(IMPR)=25.471 E(VDW )=31.083 E(ELEC)=105.906 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9163.410 E(kin)=5204.383 temperature=302.753 | | Etotal =-14367.793 grad(E)=26.698 E(BOND)=1844.469 E(ANGL)=1447.641 | | E(DIHE)=2933.312 E(IMPR)=265.296 E(VDW )=809.713 E(ELEC)=-21778.162 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=97.863 | | 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)=-9117.536 E(kin)=5156.282 temperature=299.955 | | Etotal =-14273.818 grad(E)=26.841 E(BOND)=1847.584 E(ANGL)=1443.934 | | E(DIHE)=2919.294 E(IMPR)=285.602 E(VDW )=840.616 E(ELEC)=-21721.122 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=99.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.372 E(kin)=35.668 temperature=2.075 | | Etotal =42.967 grad(E)=0.188 E(BOND)=24.191 E(ANGL)=26.168 | | E(DIHE)=6.958 E(IMPR)=11.277 E(VDW )=16.529 E(ELEC)=22.079 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=5.717 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9014.781 E(kin)=5186.524 temperature=301.714 | | Etotal =-14201.304 grad(E)=26.943 E(BOND)=1849.623 E(ANGL)=1464.595 | | E(DIHE)=2913.930 E(IMPR)=290.011 E(VDW )=790.424 E(ELEC)=-21615.090 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=93.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.299 E(kin)=50.041 temperature=2.911 | | Etotal =158.433 grad(E)=0.306 E(BOND)=30.321 E(ANGL)=45.849 | | E(DIHE)=7.981 E(IMPR)=22.014 E(VDW )=44.663 E(ELEC)=115.158 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=8.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9365.664 E(kin)=5159.836 temperature=300.162 | | Etotal =-14525.500 grad(E)=26.660 E(BOND)=1826.258 E(ANGL)=1451.065 | | E(DIHE)=2914.026 E(IMPR)=280.377 E(VDW )=820.827 E(ELEC)=-21922.902 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=96.972 | | 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)=-9266.973 E(kin)=5181.775 temperature=301.438 | | Etotal =-14448.749 grad(E)=26.644 E(BOND)=1832.242 E(ANGL)=1424.154 | | E(DIHE)=2922.019 E(IMPR)=289.484 E(VDW )=797.236 E(ELEC)=-21818.002 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=91.390 | | 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)=59.227 E(kin)=36.644 temperature=2.132 | | Etotal =67.916 grad(E)=0.264 E(BOND)=24.390 E(ANGL)=22.395 | | E(DIHE)=6.422 E(IMPR)=12.529 E(VDW )=15.065 E(ELEC)=80.859 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9077.829 E(kin)=5185.337 temperature=301.645 | | Etotal =-14263.165 grad(E)=26.868 E(BOND)=1845.278 E(ANGL)=1454.485 | | E(DIHE)=2915.952 E(IMPR)=289.879 E(VDW )=792.127 E(ELEC)=-21665.818 | | E(HARM)=0.000 E(CDIH)=11.836 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 200 steps ----------------------- | E(kin)+E(total)=198.481 E(kin)=47.095 temperature=2.740 | | Etotal =177.368 grad(E)=0.323 E(BOND)=29.915 E(ANGL)=44.818 | | E(DIHE)=8.387 E(IMPR)=20.069 E(VDW )=39.516 E(ELEC)=138.926 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.00819 0.00940 0.00188 ang. mom. [amu A/ps] :-115146.44631 2884.52215 -41861.06705 kin. ener. [Kcal/mol] : 0.05479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9719.844 E(kin)=4697.316 temperature=273.256 | | Etotal =-14417.160 grad(E)=26.876 E(BOND)=1797.955 E(ANGL)=1498.083 | | E(DIHE)=2914.026 E(IMPR)=370.002 E(VDW )=820.827 E(ELEC)=-21922.902 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=96.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10079.690 E(kin)=4812.800 temperature=279.974 | | Etotal =-14892.490 grad(E)=25.953 E(BOND)=1758.647 E(ANGL)=1333.963 | | E(DIHE)=2912.730 E(IMPR)=271.075 E(VDW )=768.924 E(ELEC)=-22034.407 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=90.302 | | 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)=-9940.309 E(kin)=4773.595 temperature=277.693 | | Etotal =-14713.904 grad(E)=26.261 E(BOND)=1775.893 E(ANGL)=1380.170 | | E(DIHE)=2907.642 E(IMPR)=284.645 E(VDW )=762.661 E(ELEC)=-21933.545 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=97.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.089 E(kin)=35.176 temperature=2.046 | | Etotal =98.470 grad(E)=0.212 E(BOND)=25.271 E(ANGL)=39.851 | | E(DIHE)=7.845 E(IMPR)=21.977 E(VDW )=26.317 E(ELEC)=38.543 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.464 | | 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 717001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10236.640 E(kin)=4772.688 temperature=277.640 | | Etotal =-15009.328 grad(E)=25.763 E(BOND)=1791.755 E(ANGL)=1310.793 | | E(DIHE)=2893.452 E(IMPR)=257.267 E(VDW )=924.827 E(ELEC)=-22282.811 | | E(HARM)=0.000 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=85.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10163.936 E(kin)=4745.270 temperature=276.045 | | Etotal =-14909.206 grad(E)=25.978 E(BOND)=1757.523 E(ANGL)=1337.518 | | E(DIHE)=2903.701 E(IMPR)=257.438 E(VDW )=872.300 E(ELEC)=-22141.046 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=94.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.941 E(kin)=29.538 temperature=1.718 | | Etotal =41.621 grad(E)=0.140 E(BOND)=24.502 E(ANGL)=14.568 | | E(DIHE)=9.177 E(IMPR)=11.777 E(VDW )=63.098 E(ELEC)=77.929 | | E(HARM)=0.000 E(CDIH)=2.387 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10052.122 E(kin)=4759.433 temperature=276.869 | | Etotal =-14811.555 grad(E)=26.119 E(BOND)=1766.708 E(ANGL)=1358.844 | | E(DIHE)=2905.672 E(IMPR)=271.041 E(VDW )=817.480 E(ELEC)=-22037.296 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=95.756 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.278 E(kin)=35.433 temperature=2.061 | | Etotal =123.491 grad(E)=0.229 E(BOND)=26.530 E(ANGL)=36.810 | | E(DIHE)=8.761 E(IMPR)=22.269 E(VDW )=73.090 E(ELEC)=120.596 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10230.513 E(kin)=4776.006 temperature=277.833 | | Etotal =-15006.519 grad(E)=25.724 E(BOND)=1770.386 E(ANGL)=1304.294 | | E(DIHE)=2902.325 E(IMPR)=248.845 E(VDW )=935.132 E(ELEC)=-22287.176 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=106.626 | | 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)=-10245.680 E(kin)=4726.725 temperature=274.966 | | Etotal =-14972.405 grad(E)=25.870 E(BOND)=1762.042 E(ANGL)=1340.219 | | E(DIHE)=2904.458 E(IMPR)=263.244 E(VDW )=977.598 E(ELEC)=-22323.536 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=93.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.485 E(kin)=25.907 temperature=1.507 | | Etotal =27.534 grad(E)=0.158 E(BOND)=27.372 E(ANGL)=18.703 | | E(DIHE)=5.580 E(IMPR)=12.864 E(VDW )=31.036 E(ELEC)=34.125 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=8.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10116.641 E(kin)=4748.530 temperature=276.235 | | Etotal =-14865.172 grad(E)=26.036 E(BOND)=1765.153 E(ANGL)=1352.636 | | E(DIHE)=2905.267 E(IMPR)=268.442 E(VDW )=870.853 E(ELEC)=-22132.709 | | E(HARM)=0.000 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=95.014 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.373 E(kin)=36.034 temperature=2.096 | | Etotal =127.157 grad(E)=0.239 E(BOND)=26.904 E(ANGL)=33.121 | | E(DIHE)=7.866 E(IMPR)=19.982 E(VDW )=97.876 E(ELEC)=168.200 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10355.169 E(kin)=4759.654 temperature=276.882 | | Etotal =-15114.823 grad(E)=25.838 E(BOND)=1748.168 E(ANGL)=1355.856 | | E(DIHE)=2891.700 E(IMPR)=261.057 E(VDW )=959.566 E(ELEC)=-22434.035 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=91.616 | | 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)=-10310.537 E(kin)=4742.592 temperature=275.889 | | Etotal =-15053.129 grad(E)=25.820 E(BOND)=1752.968 E(ANGL)=1340.958 | | E(DIHE)=2887.133 E(IMPR)=256.257 E(VDW )=964.697 E(ELEC)=-22362.686 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=96.162 | | 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)=29.461 E(kin)=33.668 temperature=1.959 | | Etotal =39.135 grad(E)=0.244 E(BOND)=25.804 E(ANGL)=22.243 | | E(DIHE)=9.728 E(IMPR)=13.172 E(VDW )=29.395 E(ELEC)=51.507 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=3.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10165.115 E(kin)=4747.046 temperature=276.148 | | Etotal =-14912.161 grad(E)=25.982 E(BOND)=1762.107 E(ANGL)=1349.717 | | E(DIHE)=2900.734 E(IMPR)=265.396 E(VDW )=894.314 E(ELEC)=-22190.203 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=95.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.040 E(kin)=35.550 temperature=2.068 | | Etotal =138.324 grad(E)=0.258 E(BOND)=27.151 E(ANGL)=31.177 | | E(DIHE)=11.477 E(IMPR)=19.253 E(VDW )=95.143 E(ELEC)=178.321 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=6.383 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.02413 -0.01309 0.02679 ang. mom. [amu A/ps] : 14343.59940 -70844.86096 -49510.53700 kin. ener. [Kcal/mol] : 0.50708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10804.637 E(kin)=4206.541 temperature=244.706 | | Etotal =-15011.178 grad(E)=26.245 E(BOND)=1722.818 E(ANGL)=1400.299 | | E(DIHE)=2891.700 E(IMPR)=345.611 E(VDW )=959.566 E(ELEC)=-22434.035 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=91.616 | | 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 724166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11146.859 E(kin)=4293.770 temperature=249.780 | | Etotal =-15440.629 grad(E)=25.144 E(BOND)=1673.391 E(ANGL)=1267.421 | | E(DIHE)=2904.182 E(IMPR)=263.829 E(VDW )=929.322 E(ELEC)=-22591.400 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=104.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10988.413 E(kin)=4340.488 temperature=252.498 | | Etotal =-15328.901 grad(E)=25.248 E(BOND)=1673.923 E(ANGL)=1268.928 | | E(DIHE)=2895.234 E(IMPR)=270.919 E(VDW )=936.692 E(ELEC)=-22482.466 | | E(HARM)=0.000 E(CDIH)=10.324 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)=103.502 E(kin)=38.726 temperature=2.253 | | Etotal =101.943 grad(E)=0.356 E(BOND)=31.046 E(ANGL)=38.007 | | E(DIHE)=7.971 E(IMPR)=16.124 E(VDW )=21.053 E(ELEC)=61.988 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11270.219 E(kin)=4308.250 temperature=250.623 | | Etotal =-15578.470 grad(E)=24.700 E(BOND)=1694.062 E(ANGL)=1274.494 | | E(DIHE)=2898.815 E(IMPR)=249.211 E(VDW )=1120.743 E(ELEC)=-22909.393 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=82.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11237.507 E(kin)=4312.676 temperature=250.880 | | Etotal =-15550.183 grad(E)=24.872 E(BOND)=1649.496 E(ANGL)=1252.753 | | E(DIHE)=2898.022 E(IMPR)=260.755 E(VDW )=1021.485 E(ELEC)=-22737.556 | | E(HARM)=0.000 E(CDIH)=10.097 E(NCS )=0.000 E(NOE )=94.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.638 E(kin)=35.700 temperature=2.077 | | Etotal =48.710 grad(E)=0.343 E(BOND)=35.518 E(ANGL)=21.521 | | E(DIHE)=5.450 E(IMPR)=11.115 E(VDW )=55.183 E(ELEC)=95.854 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=7.254 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11112.960 E(kin)=4326.582 temperature=251.689 | | Etotal =-15439.542 grad(E)=25.060 E(BOND)=1661.709 E(ANGL)=1260.840 | | E(DIHE)=2896.628 E(IMPR)=265.837 E(VDW )=979.089 E(ELEC)=-22610.011 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=96.155 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.867 E(kin)=39.755 temperature=2.313 | | Etotal =136.470 grad(E)=0.397 E(BOND)=35.523 E(ANGL)=31.926 | | E(DIHE)=6.968 E(IMPR)=14.751 E(VDW )=59.512 E(ELEC)=150.940 | | E(HARM)=0.000 E(CDIH)=2.181 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 | ------------------------------------------------------------------------------- NBONDS: found 725104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11375.506 E(kin)=4328.068 temperature=251.775 | | Etotal =-15703.574 grad(E)=24.194 E(BOND)=1620.842 E(ANGL)=1215.543 | | E(DIHE)=2906.996 E(IMPR)=253.505 E(VDW )=1043.017 E(ELEC)=-22844.874 | | E(HARM)=0.000 E(CDIH)=11.666 E(NCS )=0.000 E(NOE )=89.730 | | 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)=-11350.629 E(kin)=4309.851 temperature=250.716 | | Etotal =-15660.480 grad(E)=24.718 E(BOND)=1644.672 E(ANGL)=1232.434 | | E(DIHE)=2901.517 E(IMPR)=254.135 E(VDW )=1089.165 E(ELEC)=-22883.546 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=92.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.638 E(kin)=30.278 temperature=1.761 | | Etotal =42.740 grad(E)=0.270 E(BOND)=32.283 E(ANGL)=26.758 | | E(DIHE)=5.333 E(IMPR)=6.911 E(VDW )=23.972 E(ELEC)=34.387 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11192.183 E(kin)=4321.005 temperature=251.365 | | Etotal =-15513.188 grad(E)=24.946 E(BOND)=1656.030 E(ANGL)=1251.372 | | E(DIHE)=2898.258 E(IMPR)=261.936 E(VDW )=1015.781 E(ELEC)=-22701.189 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=94.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.454 E(kin)=37.702 temperature=2.193 | | Etotal =154.507 grad(E)=0.394 E(BOND)=35.400 E(ANGL)=33.128 | | E(DIHE)=6.867 E(IMPR)=13.835 E(VDW )=72.424 E(ELEC)=179.471 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11450.922 E(kin)=4301.631 temperature=250.237 | | Etotal =-15752.554 grad(E)=24.314 E(BOND)=1605.313 E(ANGL)=1188.939 | | E(DIHE)=2898.267 E(IMPR)=252.888 E(VDW )=1051.864 E(ELEC)=-22852.266 | | E(HARM)=0.000 E(CDIH)=8.301 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11407.143 E(kin)=4307.024 temperature=250.551 | | Etotal =-15714.167 grad(E)=24.647 E(BOND)=1631.785 E(ANGL)=1221.300 | | E(DIHE)=2903.420 E(IMPR)=259.453 E(VDW )=1008.024 E(ELEC)=-22846.470 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=97.834 | | 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)=29.165 E(kin)=26.840 temperature=1.561 | | Etotal =39.832 grad(E)=0.266 E(BOND)=30.167 E(ANGL)=22.069 | | E(DIHE)=4.991 E(IMPR)=15.304 E(VDW )=26.461 E(ELEC)=55.001 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11245.923 E(kin)=4317.510 temperature=251.161 | | Etotal =-15563.433 grad(E)=24.871 E(BOND)=1649.969 E(ANGL)=1243.854 | | E(DIHE)=2899.548 E(IMPR)=261.315 E(VDW )=1013.842 E(ELEC)=-22737.509 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=95.633 | | 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)=172.211 E(kin)=35.817 temperature=2.084 | | Etotal =160.856 grad(E)=0.388 E(BOND)=35.743 E(ANGL)=33.383 | | E(DIHE)=6.826 E(IMPR)=14.257 E(VDW )=64.190 E(ELEC)=169.915 | | E(HARM)=0.000 E(CDIH)=2.425 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] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00121 0.02406 -0.00752 ang. mom. [amu A/ps] : 268303.98264 -43571.30233 -3887.62427 kin. ener. [Kcal/mol] : 0.21949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11718.317 E(kin)=3937.149 temperature=229.035 | | Etotal =-15655.466 grad(E)=24.909 E(BOND)=1581.475 E(ANGL)=1228.532 | | E(DIHE)=2898.267 E(IMPR)=334.221 E(VDW )=1051.864 E(ELEC)=-22852.266 | | E(HARM)=0.000 E(CDIH)=8.301 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 | ------------------------------------------------------------------------------- NBONDS: found 728007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12234.580 E(kin)=3879.453 temperature=225.678 | | Etotal =-16114.033 grad(E)=23.908 E(BOND)=1554.953 E(ANGL)=1103.104 | | E(DIHE)=2910.520 E(IMPR)=270.824 E(VDW )=1013.758 E(ELEC)=-23060.350 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=84.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12047.298 E(kin)=3929.768 temperature=228.605 | | Etotal =-15977.065 grad(E)=24.073 E(BOND)=1586.908 E(ANGL)=1138.568 | | E(DIHE)=2905.820 E(IMPR)=260.144 E(VDW )=1020.220 E(ELEC)=-22988.963 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=90.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.309 E(kin)=36.556 temperature=2.127 | | Etotal =119.706 grad(E)=0.275 E(BOND)=23.625 E(ANGL)=31.205 | | E(DIHE)=11.101 E(IMPR)=14.827 E(VDW )=18.735 E(ELEC)=60.059 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=6.010 | | 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 729046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12328.960 E(kin)=3891.390 temperature=226.373 | | Etotal =-16220.351 grad(E)=23.347 E(BOND)=1575.839 E(ANGL)=1100.049 | | E(DIHE)=2906.078 E(IMPR)=249.064 E(VDW )=1044.958 E(ELEC)=-23187.923 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=83.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12300.016 E(kin)=3878.706 temperature=225.635 | | Etotal =-16178.721 grad(E)=23.694 E(BOND)=1563.355 E(ANGL)=1106.002 | | E(DIHE)=2901.105 E(IMPR)=255.843 E(VDW )=1075.381 E(ELEC)=-23177.618 | | E(HARM)=0.000 E(CDIH)=7.759 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 50 steps ----------------------- | E(kin)+E(total)=21.537 E(kin)=25.936 temperature=1.509 | | Etotal =26.619 grad(E)=0.239 E(BOND)=24.159 E(ANGL)=22.026 | | E(DIHE)=4.016 E(IMPR)=8.777 E(VDW )=29.885 E(ELEC)=42.315 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12173.657 E(kin)=3904.237 temperature=227.120 | | Etotal =-16077.893 grad(E)=23.883 E(BOND)=1575.131 E(ANGL)=1122.285 | | E(DIHE)=2903.463 E(IMPR)=257.993 E(VDW )=1047.801 E(ELEC)=-23083.291 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=90.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.913 E(kin)=40.698 temperature=2.368 | | Etotal =132.986 grad(E)=0.320 E(BOND)=26.638 E(ANGL)=31.537 | | E(DIHE)=8.674 E(IMPR)=12.372 E(VDW )=37.185 E(ELEC)=107.687 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12384.428 E(kin)=3887.021 temperature=226.118 | | Etotal =-16271.448 grad(E)=23.577 E(BOND)=1524.619 E(ANGL)=1099.387 | | E(DIHE)=2895.988 E(IMPR)=254.900 E(VDW )=1012.391 E(ELEC)=-23166.440 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=100.514 | | 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)=-12364.889 E(kin)=3875.106 temperature=225.425 | | Etotal =-16239.995 grad(E)=23.584 E(BOND)=1553.271 E(ANGL)=1098.539 | | E(DIHE)=2892.146 E(IMPR)=248.017 E(VDW )=1015.126 E(ELEC)=-23150.053 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=92.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.125 E(kin)=19.114 temperature=1.112 | | Etotal =23.407 grad(E)=0.215 E(BOND)=17.395 E(ANGL)=20.572 | | E(DIHE)=8.610 E(IMPR)=8.977 E(VDW )=9.687 E(ELEC)=23.680 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12237.401 E(kin)=3894.526 temperature=226.555 | | Etotal =-16131.927 grad(E)=23.783 E(BOND)=1567.844 E(ANGL)=1114.370 | | E(DIHE)=2899.690 E(IMPR)=254.668 E(VDW )=1036.909 E(ELEC)=-23105.545 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=90.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.343 E(kin)=37.611 temperature=2.188 | | Etotal =133.462 grad(E)=0.322 E(BOND)=26.079 E(ANGL)=30.486 | | E(DIHE)=10.165 E(IMPR)=12.289 E(VDW )=34.502 E(ELEC)=94.385 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12422.864 E(kin)=3880.502 temperature=225.739 | | Etotal =-16303.366 grad(E)=23.443 E(BOND)=1529.904 E(ANGL)=1110.851 | | E(DIHE)=2888.043 E(IMPR)=243.410 E(VDW )=1045.134 E(ELEC)=-23231.481 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=98.430 | | 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)=-12405.438 E(kin)=3872.132 temperature=225.252 | | Etotal =-16277.570 grad(E)=23.523 E(BOND)=1553.531 E(ANGL)=1101.075 | | E(DIHE)=2896.919 E(IMPR)=239.554 E(VDW )=1061.063 E(ELEC)=-23233.629 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=95.511 | | 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)=15.317 E(kin)=24.815 temperature=1.444 | | Etotal =26.821 grad(E)=0.147 E(BOND)=20.948 E(ANGL)=13.296 | | E(DIHE)=5.267 E(IMPR)=12.324 E(VDW )=33.493 E(ELEC)=36.199 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12279.410 E(kin)=3888.928 temperature=226.229 | | Etotal =-16168.338 grad(E)=23.718 E(BOND)=1564.266 E(ANGL)=1111.046 | | E(DIHE)=2898.998 E(IMPR)=250.889 E(VDW )=1042.948 E(ELEC)=-23137.566 | | E(HARM)=0.000 E(CDIH)=8.963 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 200 steps ----------------------- | E(kin)+E(total)=158.491 E(kin)=36.179 temperature=2.105 | | Etotal =132.349 grad(E)=0.309 E(BOND)=25.656 E(ANGL)=27.828 | | E(DIHE)=9.267 E(IMPR)=13.931 E(VDW )=35.814 E(ELEC)=100.424 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=5.314 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00284 0.00714 -0.00968 ang. mom. [amu A/ps] : -28069.34456-200328.45650 -97828.82324 kin. ener. [Kcal/mol] : 0.05263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12812.977 E(kin)=3456.019 temperature=201.046 | | Etotal =-16268.996 grad(E)=23.593 E(BOND)=1506.331 E(ANGL)=1149.311 | | E(DIHE)=2888.043 E(IMPR)=262.894 E(VDW )=1045.134 E(ELEC)=-23231.481 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=98.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13241.515 E(kin)=3441.513 temperature=200.202 | | Etotal =-16683.028 grad(E)=22.528 E(BOND)=1479.677 E(ANGL)=1032.798 | | E(DIHE)=2899.450 E(IMPR)=224.712 E(VDW )=1155.908 E(ELEC)=-23574.571 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=91.715 | | 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)=-13080.805 E(kin)=3489.701 temperature=203.005 | | Etotal =-16570.506 grad(E)=22.825 E(BOND)=1493.392 E(ANGL)=1040.867 | | E(DIHE)=2903.002 E(IMPR)=223.581 E(VDW )=1099.544 E(ELEC)=-23434.036 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=93.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.193 E(kin)=33.244 temperature=1.934 | | Etotal =114.354 grad(E)=0.272 E(BOND)=24.143 E(ANGL)=23.622 | | E(DIHE)=6.126 E(IMPR)=10.924 E(VDW )=36.434 E(ELEC)=109.042 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13418.776 E(kin)=3439.019 temperature=200.057 | | Etotal =-16857.795 grad(E)=22.149 E(BOND)=1463.375 E(ANGL)=1004.727 | | E(DIHE)=2890.565 E(IMPR)=223.608 E(VDW )=1160.477 E(ELEC)=-23691.042 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=85.804 | | 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)=-13346.563 E(kin)=3459.624 temperature=201.256 | | Etotal =-16806.187 grad(E)=22.378 E(BOND)=1472.356 E(ANGL)=1011.600 | | E(DIHE)=2898.605 E(IMPR)=215.963 E(VDW )=1159.464 E(ELEC)=-23663.567 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=89.946 | | 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)=60.393 E(kin)=20.802 temperature=1.210 | | Etotal =55.696 grad(E)=0.175 E(BOND)=23.593 E(ANGL)=15.418 | | E(DIHE)=4.509 E(IMPR)=8.753 E(VDW )=16.488 E(ELEC)=64.268 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=5.847 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13213.684 E(kin)=3474.662 temperature=202.130 | | Etotal =-16688.346 grad(E)=22.602 E(BOND)=1482.874 E(ANGL)=1026.234 | | E(DIHE)=2900.804 E(IMPR)=219.772 E(VDW )=1129.504 E(ELEC)=-23548.801 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=91.878 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.172 E(kin)=31.545 temperature=1.835 | | Etotal =148.242 grad(E)=0.320 E(BOND)=26.084 E(ANGL)=24.738 | | E(DIHE)=5.811 E(IMPR)=10.606 E(VDW )=41.198 E(ELEC)=145.538 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=5.470 | | 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 740215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13456.475 E(kin)=3454.000 temperature=200.929 | | Etotal =-16910.475 grad(E)=22.354 E(BOND)=1445.354 E(ANGL)=993.095 | | E(DIHE)=2891.412 E(IMPR)=226.112 E(VDW )=1194.544 E(ELEC)=-23750.996 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=83.000 | | 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)=-13431.334 E(kin)=3443.505 temperature=200.318 | | Etotal =-16874.840 grad(E)=22.278 E(BOND)=1462.891 E(ANGL)=1009.346 | | E(DIHE)=2895.508 E(IMPR)=219.959 E(VDW )=1197.739 E(ELEC)=-23754.423 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=87.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.020 E(kin)=20.872 temperature=1.214 | | Etotal =31.486 grad(E)=0.132 E(BOND)=29.944 E(ANGL)=20.365 | | E(DIHE)=4.461 E(IMPR)=8.532 E(VDW )=20.782 E(ELEC)=36.238 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13286.234 E(kin)=3464.277 temperature=201.526 | | Etotal =-16750.511 grad(E)=22.494 E(BOND)=1476.213 E(ANGL)=1020.605 | | E(DIHE)=2899.038 E(IMPR)=219.835 E(VDW )=1152.249 E(ELEC)=-23617.342 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=90.298 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.623 E(kin)=32.005 temperature=1.862 | | Etotal =150.698 grad(E)=0.312 E(BOND)=29.004 E(ANGL)=24.690 | | E(DIHE)=5.948 E(IMPR)=9.963 E(VDW )=48.064 E(ELEC)=154.772 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=5.567 | | 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 743307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13467.333 E(kin)=3437.382 temperature=199.962 | | Etotal =-16904.716 grad(E)=22.403 E(BOND)=1484.434 E(ANGL)=1010.380 | | E(DIHE)=2903.499 E(IMPR)=213.088 E(VDW )=1193.169 E(ELEC)=-23802.477 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=88.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13462.397 E(kin)=3439.365 temperature=200.077 | | Etotal =-16901.762 grad(E)=22.226 E(BOND)=1458.273 E(ANGL)=991.598 | | E(DIHE)=2893.480 E(IMPR)=218.280 E(VDW )=1196.083 E(ELEC)=-23756.415 | | E(HARM)=0.000 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=87.907 | | 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)=9.633 E(kin)=20.779 temperature=1.209 | | Etotal =23.220 grad(E)=0.243 E(BOND)=24.175 E(ANGL)=18.903 | | E(DIHE)=8.165 E(IMPR)=8.362 E(VDW )=18.679 E(ELEC)=24.759 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13330.275 E(kin)=3458.049 temperature=201.164 | | Etotal =-16788.324 grad(E)=22.427 E(BOND)=1471.728 E(ANGL)=1013.353 | | E(DIHE)=2897.649 E(IMPR)=219.446 E(VDW )=1163.208 E(ELEC)=-23652.110 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=89.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.902 E(kin)=31.505 temperature=1.833 | | Etotal =146.481 grad(E)=0.318 E(BOND)=28.937 E(ANGL)=26.539 | | E(DIHE)=6.999 E(IMPR)=9.611 E(VDW )=46.692 E(ELEC)=147.463 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=5.845 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.00978 -0.01695 0.00037 ang. mom. [amu A/ps] : 31660.57326 -47976.08746 -75957.60735 kin. ener. [Kcal/mol] : 0.13201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13935.636 E(kin)=2947.786 temperature=171.481 | | Etotal =-16883.422 grad(E)=22.478 E(BOND)=1463.552 E(ANGL)=1044.166 | | E(DIHE)=2903.499 E(IMPR)=221.477 E(VDW )=1193.169 E(ELEC)=-23802.477 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=88.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14314.346 E(kin)=3077.800 temperature=179.044 | | Etotal =-17392.146 grad(E)=20.995 E(BOND)=1398.679 E(ANGL)=885.614 | | E(DIHE)=2908.936 E(IMPR)=194.051 E(VDW )=1247.314 E(ELEC)=-24125.142 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=89.282 | | 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)=-14145.255 E(kin)=3056.615 temperature=177.812 | | Etotal =-17201.869 grad(E)=21.602 E(BOND)=1404.044 E(ANGL)=937.826 | | E(DIHE)=2894.641 E(IMPR)=204.165 E(VDW )=1212.265 E(ELEC)=-23952.027 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=88.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.357 E(kin)=28.655 temperature=1.667 | | Etotal =111.634 grad(E)=0.318 E(BOND)=23.400 E(ANGL)=31.768 | | E(DIHE)=8.002 E(IMPR)=9.571 E(VDW )=36.235 E(ELEC)=104.089 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14379.973 E(kin)=3013.573 temperature=175.308 | | Etotal =-17393.546 grad(E)=21.114 E(BOND)=1392.155 E(ANGL)=910.119 | | E(DIHE)=2896.003 E(IMPR)=216.312 E(VDW )=1302.456 E(ELEC)=-24207.053 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=91.778 | | 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)=-14354.161 E(kin)=3014.948 temperature=175.388 | | Etotal =-17369.108 grad(E)=21.251 E(BOND)=1383.688 E(ANGL)=922.640 | | E(DIHE)=2900.806 E(IMPR)=195.212 E(VDW )=1278.364 E(ELEC)=-24143.630 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=86.578 | | 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)=16.297 E(kin)=15.869 temperature=0.923 | | Etotal =21.528 grad(E)=0.164 E(BOND)=24.314 E(ANGL)=17.041 | | E(DIHE)=3.910 E(IMPR)=7.468 E(VDW )=16.465 E(ELEC)=28.653 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14249.708 E(kin)=3035.781 temperature=176.600 | | Etotal =-17285.489 grad(E)=21.426 E(BOND)=1393.866 E(ANGL)=930.233 | | E(DIHE)=2897.724 E(IMPR)=199.688 E(VDW )=1245.315 E(ELEC)=-24047.829 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=87.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.341 E(kin)=31.153 temperature=1.812 | | Etotal =115.996 grad(E)=0.308 E(BOND)=25.942 E(ANGL)=26.598 | | E(DIHE)=7.011 E(IMPR)=9.681 E(VDW )=43.409 E(ELEC)=122.498 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=3.793 | | 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 746933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14456.767 E(kin)=3017.707 temperature=175.548 | | Etotal =-17474.474 grad(E)=21.148 E(BOND)=1382.390 E(ANGL)=904.756 | | E(DIHE)=2888.581 E(IMPR)=194.241 E(VDW )=1353.297 E(ELEC)=-24293.623 | | E(HARM)=0.000 E(CDIH)=5.862 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14427.409 E(kin)=3018.050 temperature=175.568 | | Etotal =-17445.459 grad(E)=21.124 E(BOND)=1380.141 E(ANGL)=915.870 | | E(DIHE)=2890.003 E(IMPR)=193.861 E(VDW )=1301.463 E(ELEC)=-24228.151 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=92.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.748 E(kin)=17.688 temperature=1.029 | | Etotal =26.693 grad(E)=0.168 E(BOND)=19.210 E(ANGL)=13.531 | | E(DIHE)=7.254 E(IMPR)=7.823 E(VDW )=25.353 E(ELEC)=36.927 | | E(HARM)=0.000 E(CDIH)=1.901 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14308.941 E(kin)=3029.871 temperature=176.256 | | Etotal =-17338.812 grad(E)=21.326 E(BOND)=1389.291 E(ANGL)=925.445 | | E(DIHE)=2895.150 E(IMPR)=197.746 E(VDW )=1264.031 E(ELEC)=-24107.936 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=89.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.755 E(kin)=28.656 temperature=1.667 | | Etotal =122.042 grad(E)=0.305 E(BOND)=24.769 E(ANGL)=24.052 | | E(DIHE)=7.973 E(IMPR)=9.509 E(VDW )=46.594 E(ELEC)=132.982 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14452.740 E(kin)=2999.026 temperature=174.461 | | Etotal =-17451.766 grad(E)=21.295 E(BOND)=1380.777 E(ANGL)=943.627 | | E(DIHE)=2889.662 E(IMPR)=196.375 E(VDW )=1221.132 E(ELEC)=-24178.369 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14434.554 E(kin)=3007.812 temperature=174.973 | | Etotal =-17442.366 grad(E)=21.102 E(BOND)=1377.336 E(ANGL)=906.852 | | E(DIHE)=2894.565 E(IMPR)=194.641 E(VDW )=1290.144 E(ELEC)=-24203.756 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=90.297 | | 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)=15.071 E(kin)=19.126 temperature=1.113 | | Etotal =22.525 grad(E)=0.145 E(BOND)=15.125 E(ANGL)=12.930 | | E(DIHE)=5.120 E(IMPR)=6.414 E(VDW )=41.604 E(ELEC)=37.719 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=3.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14340.344 E(kin)=3024.356 temperature=175.935 | | Etotal =-17364.701 grad(E)=21.270 E(BOND)=1386.302 E(ANGL)=920.797 | | E(DIHE)=2895.004 E(IMPR)=196.970 E(VDW )=1270.559 E(ELEC)=-24131.891 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=89.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.117 E(kin)=28.259 temperature=1.644 | | Etotal =115.361 grad(E)=0.290 E(BOND)=23.327 E(ANGL)=23.249 | | E(DIHE)=7.368 E(IMPR)=8.939 E(VDW )=46.785 E(ELEC)=123.856 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.01363 0.01437 -0.01044 ang. mom. [amu A/ps] : 126347.85686 129942.10733 -2855.03079 kin. ener. [Kcal/mol] : 0.17278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14835.520 E(kin)=2585.325 temperature=150.395 | | Etotal =-17420.845 grad(E)=21.451 E(BOND)=1370.005 E(ANGL)=976.679 | | E(DIHE)=2889.662 E(IMPR)=205.017 E(VDW )=1221.132 E(ELEC)=-24178.369 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15337.315 E(kin)=2583.553 temperature=150.292 | | Etotal =-17920.867 grad(E)=19.925 E(BOND)=1274.560 E(ANGL)=844.823 | | E(DIHE)=2892.462 E(IMPR)=193.937 E(VDW )=1407.200 E(ELEC)=-24628.552 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=85.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15125.726 E(kin)=2639.426 temperature=153.542 | | Etotal =-17765.152 grad(E)=20.140 E(BOND)=1304.748 E(ANGL)=856.659 | | E(DIHE)=2893.261 E(IMPR)=187.987 E(VDW )=1283.782 E(ELEC)=-24384.819 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=86.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.627 E(kin)=29.725 temperature=1.729 | | Etotal =139.327 grad(E)=0.400 E(BOND)=28.168 E(ANGL)=29.237 | | E(DIHE)=3.881 E(IMPR)=9.952 E(VDW )=47.051 E(ELEC)=138.152 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15436.983 E(kin)=2604.161 temperature=151.491 | | Etotal =-18041.143 grad(E)=19.294 E(BOND)=1284.841 E(ANGL)=806.940 | | E(DIHE)=2898.658 E(IMPR)=195.145 E(VDW )=1430.089 E(ELEC)=-24750.988 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=89.647 | | 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)=-15394.477 E(kin)=2590.256 temperature=150.682 | | Etotal =-17984.733 grad(E)=19.664 E(BOND)=1289.838 E(ANGL)=817.629 | | E(DIHE)=2892.889 E(IMPR)=176.936 E(VDW )=1411.050 E(ELEC)=-24673.525 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=93.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.139 E(kin)=16.883 temperature=0.982 | | Etotal =31.959 grad(E)=0.241 E(BOND)=21.692 E(ANGL)=18.339 | | E(DIHE)=6.748 E(IMPR)=7.331 E(VDW )=6.996 E(ELEC)=37.372 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15260.102 E(kin)=2614.841 temperature=152.112 | | Etotal =-17874.942 grad(E)=19.902 E(BOND)=1297.293 E(ANGL)=837.144 | | E(DIHE)=2893.075 E(IMPR)=182.462 E(VDW )=1347.416 E(ELEC)=-24529.172 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=89.606 | | 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 100 steps ----------------------- | E(kin)+E(total)=174.017 E(kin)=34.478 temperature=2.006 | | Etotal =149.233 grad(E)=0.407 E(BOND)=26.221 E(ANGL)=31.247 | | E(DIHE)=5.508 E(IMPR)=10.341 E(VDW )=71.977 E(ELEC)=176.293 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15437.662 E(kin)=2593.953 temperature=150.897 | | Etotal =-18031.616 grad(E)=19.454 E(BOND)=1276.098 E(ANGL)=811.331 | | E(DIHE)=2892.548 E(IMPR)=173.573 E(VDW )=1419.844 E(ELEC)=-24691.919 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=80.229 | | 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)=-15440.312 E(kin)=2578.706 temperature=150.010 | | Etotal =-18019.018 grad(E)=19.585 E(BOND)=1280.084 E(ANGL)=812.764 | | E(DIHE)=2888.415 E(IMPR)=179.011 E(VDW )=1424.275 E(ELEC)=-24698.125 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=88.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.744 E(kin)=15.834 temperature=0.921 | | Etotal =17.411 grad(E)=0.171 E(BOND)=22.452 E(ANGL)=17.600 | | E(DIHE)=4.434 E(IMPR)=8.191 E(VDW )=9.947 E(ELEC)=23.659 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=6.215 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15320.172 E(kin)=2602.796 temperature=151.412 | | Etotal =-17922.967 grad(E)=19.796 E(BOND)=1291.557 E(ANGL)=829.017 | | E(DIHE)=2891.522 E(IMPR)=181.311 E(VDW )=1373.036 E(ELEC)=-24585.490 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=89.176 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.621 E(kin)=34.150 temperature=1.987 | | Etotal =139.860 grad(E)=0.378 E(BOND)=26.310 E(ANGL)=29.770 | | E(DIHE)=5.622 E(IMPR)=9.813 E(VDW )=69.278 E(ELEC)=165.074 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15420.957 E(kin)=2580.785 temperature=150.131 | | Etotal =-18001.742 grad(E)=19.610 E(BOND)=1245.104 E(ANGL)=838.421 | | E(DIHE)=2893.759 E(IMPR)=177.988 E(VDW )=1395.208 E(ELEC)=-24652.550 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=90.900 | | 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)=-15426.298 E(kin)=2576.356 temperature=149.874 | | Etotal =-18002.654 grad(E)=19.622 E(BOND)=1284.133 E(ANGL)=810.841 | | E(DIHE)=2895.523 E(IMPR)=174.785 E(VDW )=1421.431 E(ELEC)=-24685.459 | | E(HARM)=0.000 E(CDIH)=8.798 E(NCS )=0.000 E(NOE )=87.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.574 E(kin)=12.046 temperature=0.701 | | Etotal =12.486 grad(E)=0.124 E(BOND)=24.161 E(ANGL)=11.819 | | E(DIHE)=4.791 E(IMPR)=7.360 E(VDW )=10.183 E(ELEC)=20.328 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=3.593 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15346.703 E(kin)=2596.186 temperature=151.027 | | Etotal =-17942.889 grad(E)=19.753 E(BOND)=1289.701 E(ANGL)=824.473 | | E(DIHE)=2892.522 E(IMPR)=179.680 E(VDW )=1385.135 E(ELEC)=-24610.482 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=88.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.649 E(kin)=32.280 temperature=1.878 | | Etotal =126.096 grad(E)=0.341 E(BOND)=25.989 E(ANGL)=27.596 | | E(DIHE)=5.696 E(IMPR)=9.683 E(VDW )=63.755 E(ELEC)=149.714 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00651 -0.02446 -0.00239 ang. mom. [amu A/ps] :-117520.20184 -37412.13678 97924.78952 kin. ener. [Kcal/mol] : 0.22268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15820.132 E(kin)=2146.505 temperature=124.868 | | Etotal =-17966.637 grad(E)=19.804 E(BOND)=1245.104 E(ANGL)=867.803 | | E(DIHE)=2893.759 E(IMPR)=183.710 E(VDW )=1395.208 E(ELEC)=-24652.550 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=90.900 | | 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 755502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16303.666 E(kin)=2172.127 temperature=126.358 | | Etotal =-18475.794 grad(E)=18.048 E(BOND)=1137.646 E(ANGL)=716.419 | | E(DIHE)=2887.381 E(IMPR)=165.224 E(VDW )=1480.512 E(ELEC)=-24951.400 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=81.567 | | 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)=-16130.952 E(kin)=2207.794 temperature=128.433 | | Etotal =-18338.746 grad(E)=18.375 E(BOND)=1194.042 E(ANGL)=739.810 | | E(DIHE)=2891.520 E(IMPR)=166.714 E(VDW )=1446.155 E(ELEC)=-24870.504 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=84.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.865 E(kin)=36.252 temperature=2.109 | | Etotal =122.972 grad(E)=0.393 E(BOND)=24.144 E(ANGL)=29.253 | | E(DIHE)=3.406 E(IMPR)=8.090 E(VDW )=36.993 E(ELEC)=110.488 | | E(HARM)=0.000 E(CDIH)=1.554 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 | ------------------------------------------------------------------------------- NBONDS: found 755764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16431.461 E(kin)=2165.025 temperature=125.945 | | Etotal =-18596.486 grad(E)=17.600 E(BOND)=1143.948 E(ANGL)=697.209 | | E(DIHE)=2896.252 E(IMPR)=172.429 E(VDW )=1485.003 E(ELEC)=-25083.121 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=85.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.505 E(kin)=2164.039 temperature=125.888 | | Etotal =-18525.544 grad(E)=17.900 E(BOND)=1165.110 E(ANGL)=716.439 | | E(DIHE)=2895.280 E(IMPR)=164.863 E(VDW )=1491.982 E(ELEC)=-25051.251 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=86.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.302 E(kin)=23.564 temperature=1.371 | | Etotal =54.542 grad(E)=0.275 E(BOND)=16.250 E(ANGL)=15.601 | | E(DIHE)=4.455 E(IMPR)=4.908 E(VDW )=13.553 E(ELEC)=43.442 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16246.228 E(kin)=2185.917 temperature=127.161 | | Etotal =-18432.145 grad(E)=18.138 E(BOND)=1179.576 E(ANGL)=728.125 | | E(DIHE)=2893.400 E(IMPR)=165.788 E(VDW )=1469.069 E(ELEC)=-24960.877 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=85.452 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.116 E(kin)=37.595 temperature=2.187 | | Etotal =133.311 grad(E)=0.414 E(BOND)=25.154 E(ANGL)=26.194 | | E(DIHE)=4.388 E(IMPR)=6.755 E(VDW )=36.071 E(ELEC)=123.349 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=3.999 | | 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 756170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16399.466 E(kin)=2173.433 temperature=126.434 | | Etotal =-18572.899 grad(E)=17.732 E(BOND)=1142.117 E(ANGL)=710.241 | | E(DIHE)=2883.178 E(IMPR)=174.234 E(VDW )=1475.754 E(ELEC)=-25060.966 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=93.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16424.145 E(kin)=2144.963 temperature=124.778 | | Etotal =-18569.108 grad(E)=17.787 E(BOND)=1163.833 E(ANGL)=709.473 | | E(DIHE)=2887.844 E(IMPR)=168.547 E(VDW )=1470.163 E(ELEC)=-25069.003 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=91.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.334 E(kin)=15.382 temperature=0.895 | | Etotal =19.842 grad(E)=0.176 E(BOND)=16.400 E(ANGL)=13.348 | | E(DIHE)=6.291 E(IMPR)=4.147 E(VDW )=10.916 E(ELEC)=24.385 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16305.534 E(kin)=2172.265 temperature=126.367 | | Etotal =-18477.799 grad(E)=18.021 E(BOND)=1174.328 E(ANGL)=721.907 | | E(DIHE)=2891.548 E(IMPR)=166.708 E(VDW )=1469.434 E(ELEC)=-24996.919 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=87.602 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.462 E(kin)=37.334 temperature=2.172 | | Etotal =127.074 grad(E)=0.390 E(BOND)=23.802 E(ANGL)=24.374 | | E(DIHE)=5.735 E(IMPR)=6.151 E(VDW )=30.123 E(ELEC)=113.752 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16411.436 E(kin)=2142.516 temperature=124.636 | | Etotal =-18553.952 grad(E)=18.036 E(BOND)=1160.574 E(ANGL)=730.758 | | E(DIHE)=2879.075 E(IMPR)=162.201 E(VDW )=1522.604 E(ELEC)=-25105.388 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=87.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16415.287 E(kin)=2150.229 temperature=125.085 | | Etotal =-18565.516 grad(E)=17.809 E(BOND)=1161.928 E(ANGL)=720.590 | | E(DIHE)=2879.435 E(IMPR)=165.240 E(VDW )=1487.569 E(ELEC)=-25076.469 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=88.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.631 E(kin)=13.029 temperature=0.758 | | Etotal =12.679 grad(E)=0.120 E(BOND)=15.360 E(ANGL)=13.504 | | E(DIHE)=5.284 E(IMPR)=5.019 E(VDW )=26.336 E(ELEC)=31.152 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16332.972 E(kin)=2166.756 temperature=126.046 | | Etotal =-18499.729 grad(E)=17.968 E(BOND)=1171.228 E(ANGL)=721.578 | | E(DIHE)=2888.520 E(IMPR)=166.341 E(VDW )=1473.967 E(ELEC)=-25016.807 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=87.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.815 E(kin)=34.335 temperature=1.997 | | Etotal =116.592 grad(E)=0.355 E(BOND)=22.644 E(ANGL)=22.170 | | E(DIHE)=7.691 E(IMPR)=5.923 E(VDW )=30.259 E(ELEC)=105.517 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.539 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.00510 -0.01516 0.00291 ang. mom. [amu A/ps] : 25920.73786 16493.78883 99578.73045 kin. ener. [Kcal/mol] : 0.09113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16839.884 E(kin)=1689.905 temperature=98.306 | | Etotal =-18529.789 grad(E)=18.170 E(BOND)=1160.574 E(ANGL)=754.921 | | E(DIHE)=2879.075 E(IMPR)=162.201 E(VDW )=1522.604 E(ELEC)=-25105.388 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=87.469 | | 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 757008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17282.549 E(kin)=1752.277 temperature=101.935 | | Etotal =-19034.826 grad(E)=15.986 E(BOND)=1054.704 E(ANGL)=625.170 | | E(DIHE)=2884.044 E(IMPR)=140.815 E(VDW )=1487.440 E(ELEC)=-25329.882 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=95.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17117.734 E(kin)=1773.409 temperature=103.164 | | Etotal =-18891.143 grad(E)=16.597 E(BOND)=1087.313 E(ANGL)=641.974 | | E(DIHE)=2880.245 E(IMPR)=147.593 E(VDW )=1485.279 E(ELEC)=-25230.884 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=89.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.361 E(kin)=32.971 temperature=1.918 | | Etotal =113.740 grad(E)=0.411 E(BOND)=20.136 E(ANGL)=25.400 | | E(DIHE)=4.605 E(IMPR)=7.543 E(VDW )=16.394 E(ELEC)=68.217 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=3.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17331.694 E(kin)=1744.865 temperature=101.503 | | Etotal =-19076.559 grad(E)=15.921 E(BOND)=1060.128 E(ANGL)=602.176 | | E(DIHE)=2887.675 E(IMPR)=136.433 E(VDW )=1569.569 E(ELEC)=-25427.560 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=86.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17304.807 E(kin)=1724.865 temperature=100.340 | | Etotal =-19029.672 grad(E)=16.173 E(BOND)=1070.332 E(ANGL)=611.916 | | E(DIHE)=2884.509 E(IMPR)=142.701 E(VDW )=1530.153 E(ELEC)=-25371.076 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=91.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.109 E(kin)=13.173 temperature=0.766 | | Etotal =18.574 grad(E)=0.157 E(BOND)=13.952 E(ANGL)=14.280 | | E(DIHE)=2.581 E(IMPR)=5.621 E(VDW )=21.453 E(ELEC)=33.296 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17211.271 E(kin)=1749.137 temperature=101.752 | | Etotal =-18960.408 grad(E)=16.385 E(BOND)=1078.823 E(ANGL)=626.945 | | E(DIHE)=2882.377 E(IMPR)=145.147 E(VDW )=1507.716 E(ELEC)=-25300.980 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=90.454 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.566 E(kin)=34.920 temperature=2.031 | | Etotal =106.951 grad(E)=0.376 E(BOND)=19.291 E(ANGL)=25.503 | | E(DIHE)=4.299 E(IMPR)=7.087 E(VDW )=29.460 E(ELEC)=88.287 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=3.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17353.282 E(kin)=1741.075 temperature=101.283 | | Etotal =-19094.358 grad(E)=16.034 E(BOND)=1044.923 E(ANGL)=618.417 | | E(DIHE)=2897.080 E(IMPR)=133.359 E(VDW )=1545.754 E(ELEC)=-25419.760 | | E(HARM)=0.000 E(CDIH)=5.241 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17342.710 E(kin)=1721.851 temperature=100.165 | | Etotal =-19064.561 grad(E)=16.077 E(BOND)=1065.564 E(ANGL)=612.114 | | E(DIHE)=2893.191 E(IMPR)=140.010 E(VDW )=1560.853 E(ELEC)=-25428.643 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=85.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.651 E(kin)=11.793 temperature=0.686 | | Etotal =12.801 grad(E)=0.162 E(BOND)=14.301 E(ANGL)=9.141 | | E(DIHE)=4.246 E(IMPR)=4.846 E(VDW )=9.360 E(ELEC)=16.981 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17255.084 E(kin)=1740.041 temperature=101.223 | | Etotal =-18995.125 grad(E)=16.282 E(BOND)=1074.403 E(ANGL)=622.001 | | E(DIHE)=2885.982 E(IMPR)=143.435 E(VDW )=1525.428 E(ELEC)=-25343.534 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=88.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.157 E(kin)=32.012 temperature=1.862 | | Etotal =100.454 grad(E)=0.353 E(BOND)=18.850 E(ANGL)=22.591 | | E(DIHE)=6.657 E(IMPR)=6.869 E(VDW )=35.146 E(ELEC)=94.415 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=4.918 | | 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 760482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17364.039 E(kin)=1715.082 temperature=99.771 | | Etotal =-19079.121 grad(E)=16.121 E(BOND)=1051.429 E(ANGL)=625.984 | | E(DIHE)=2889.746 E(IMPR)=143.378 E(VDW )=1520.421 E(ELEC)=-25400.578 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=81.960 | | 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)=-17360.005 E(kin)=1720.008 temperature=100.058 | | Etotal =-19080.013 grad(E)=16.018 E(BOND)=1065.545 E(ANGL)=611.224 | | E(DIHE)=2890.777 E(IMPR)=137.679 E(VDW )=1531.464 E(ELEC)=-25406.829 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=81.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.723 E(kin)=12.217 temperature=0.711 | | Etotal =13.030 grad(E)=0.145 E(BOND)=10.600 E(ANGL)=10.146 | | E(DIHE)=5.289 E(IMPR)=6.076 E(VDW )=8.565 E(ELEC)=12.490 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=1.972 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17281.314 E(kin)=1735.033 temperature=100.932 | | Etotal =-19016.347 grad(E)=16.216 E(BOND)=1072.189 E(ANGL)=619.307 | | E(DIHE)=2887.180 E(IMPR)=141.996 E(VDW )=1526.937 E(ELEC)=-25359.358 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=86.889 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.359 E(kin)=29.684 temperature=1.727 | | Etotal =94.667 grad(E)=0.334 E(BOND)=17.587 E(ANGL)=20.743 | | E(DIHE)=6.674 E(IMPR)=7.129 E(VDW )=30.848 E(ELEC)=86.463 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=5.405 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.01400 -0.00958 0.00714 ang. mom. [amu A/ps] : 629.74512 31253.01866-123183.64782 kin. ener. [Kcal/mol] : 0.11665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17782.286 E(kin)=1296.836 temperature=75.440 | | Etotal =-19079.121 grad(E)=16.121 E(BOND)=1051.429 E(ANGL)=625.984 | | E(DIHE)=2889.746 E(IMPR)=143.378 E(VDW )=1520.421 E(ELEC)=-25400.578 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=81.960 | | 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 761933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18243.403 E(kin)=1306.410 temperature=75.997 | | Etotal =-19549.813 grad(E)=13.930 E(BOND)=972.031 E(ANGL)=527.194 | | E(DIHE)=2883.288 E(IMPR)=118.762 E(VDW )=1558.190 E(ELEC)=-25695.814 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=79.612 | | 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)=-18069.013 E(kin)=1345.133 temperature=78.250 | | Etotal =-19414.146 grad(E)=14.441 E(BOND)=987.680 E(ANGL)=544.073 | | E(DIHE)=2883.596 E(IMPR)=124.246 E(VDW )=1524.842 E(ELEC)=-25570.440 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=83.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.979 E(kin)=29.919 temperature=1.740 | | Etotal =117.617 grad(E)=0.436 E(BOND)=20.784 E(ANGL)=23.818 | | E(DIHE)=3.476 E(IMPR)=7.220 E(VDW )=19.726 E(ELEC)=88.494 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18291.030 E(kin)=1310.363 temperature=76.227 | | Etotal =-19601.394 grad(E)=13.551 E(BOND)=979.393 E(ANGL)=511.636 | | E(DIHE)=2885.950 E(IMPR)=111.765 E(VDW )=1634.225 E(ELEC)=-25815.498 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=81.851 | | 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)=-18270.553 E(kin)=1294.743 temperature=75.319 | | Etotal =-19565.296 grad(E)=13.943 E(BOND)=969.050 E(ANGL)=518.382 | | E(DIHE)=2888.181 E(IMPR)=120.278 E(VDW )=1599.197 E(ELEC)=-25751.792 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=84.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.418 E(kin)=13.522 temperature=0.787 | | Etotal =19.394 grad(E)=0.244 E(BOND)=11.315 E(ANGL)=12.614 | | E(DIHE)=4.100 E(IMPR)=4.664 E(VDW )=21.652 E(ELEC)=35.913 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18169.783 E(kin)=1319.938 temperature=76.784 | | Etotal =-19489.721 grad(E)=14.192 E(BOND)=978.365 E(ANGL)=531.227 | | E(DIHE)=2885.889 E(IMPR)=122.262 E(VDW )=1562.019 E(ELEC)=-25661.116 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=83.954 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.618 E(kin)=34.261 temperature=1.993 | | Etotal =113.210 grad(E)=0.432 E(BOND)=19.151 E(ANGL)=22.983 | | E(DIHE)=4.439 E(IMPR)=6.393 E(VDW )=42.557 E(ELEC)=113.061 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18307.957 E(kin)=1306.683 temperature=76.013 | | Etotal =-19614.640 grad(E)=13.715 E(BOND)=970.286 E(ANGL)=521.792 | | E(DIHE)=2882.437 E(IMPR)=109.089 E(VDW )=1605.614 E(ELEC)=-25802.135 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=91.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18293.887 E(kin)=1291.533 temperature=75.132 | | Etotal =-19585.420 grad(E)=13.889 E(BOND)=971.995 E(ANGL)=521.742 | | E(DIHE)=2880.607 E(IMPR)=119.826 E(VDW )=1618.338 E(ELEC)=-25794.116 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=87.572 | | 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)=5.579 E(kin)=10.347 temperature=0.602 | | Etotal =12.949 grad(E)=0.185 E(BOND)=9.862 E(ANGL)=9.425 | | E(DIHE)=2.638 E(IMPR)=4.145 E(VDW )=20.666 E(ELEC)=20.371 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=2.617 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18211.151 E(kin)=1310.470 temperature=76.234 | | Etotal =-19521.621 grad(E)=14.091 E(BOND)=976.242 E(ANGL)=528.065 | | E(DIHE)=2884.128 E(IMPR)=121.450 E(VDW )=1580.792 E(ELEC)=-25705.449 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=85.160 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.628 E(kin)=31.584 temperature=1.837 | | Etotal =103.128 grad(E)=0.395 E(BOND)=16.910 E(ANGL)=20.044 | | E(DIHE)=4.654 E(IMPR)=5.856 E(VDW )=45.328 E(ELEC)=112.210 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=3.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18298.385 E(kin)=1269.138 temperature=73.829 | | Etotal =-19567.523 grad(E)=14.050 E(BOND)=978.611 E(ANGL)=554.415 | | E(DIHE)=2880.251 E(IMPR)=121.976 E(VDW )=1614.396 E(ELEC)=-25810.287 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=86.344 | | 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)=-18312.726 E(kin)=1287.534 temperature=74.899 | | Etotal =-19600.260 grad(E)=13.844 E(BOND)=967.695 E(ANGL)=524.852 | | E(DIHE)=2879.217 E(IMPR)=118.284 E(VDW )=1608.240 E(ELEC)=-25793.411 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=87.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.628 E(kin)=10.261 temperature=0.597 | | Etotal =13.351 grad(E)=0.156 E(BOND)=13.056 E(ANGL)=11.385 | | E(DIHE)=3.716 E(IMPR)=4.558 E(VDW )=9.391 E(ELEC)=13.413 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=2.731 | | 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)=-18236.545 E(kin)=1304.736 temperature=75.900 | | Etotal =-19541.281 grad(E)=14.029 E(BOND)=974.105 E(ANGL)=527.262 | | E(DIHE)=2882.900 E(IMPR)=120.658 E(VDW )=1587.654 E(ELEC)=-25727.440 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=85.688 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.615 E(kin)=29.548 temperature=1.719 | | Etotal =95.815 grad(E)=0.367 E(BOND)=16.455 E(ANGL)=18.321 | | E(DIHE)=4.921 E(IMPR)=5.727 E(VDW )=41.283 E(ELEC)=104.589 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.428 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.00707 0.00699 0.00432 ang. mom. [amu A/ps] : 57629.69902 -54554.06332 72017.47800 kin. ener. [Kcal/mol] : 0.04050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18711.824 E(kin)=855.699 temperature=49.778 | | Etotal =-19567.523 grad(E)=14.050 E(BOND)=978.611 E(ANGL)=554.415 | | E(DIHE)=2880.251 E(IMPR)=121.976 E(VDW )=1614.396 E(ELEC)=-25810.287 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=86.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19173.571 E(kin)=876.576 temperature=50.993 | | Etotal =-20050.147 grad(E)=11.454 E(BOND)=878.029 E(ANGL)=441.179 | | E(DIHE)=2878.145 E(IMPR)=96.047 E(VDW )=1638.895 E(ELEC)=-26070.573 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=81.282 | | 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)=-19006.694 E(kin)=915.980 temperature=53.285 | | Etotal =-19922.674 grad(E)=11.850 E(BOND)=885.937 E(ANGL)=455.227 | | E(DIHE)=2880.481 E(IMPR)=103.119 E(VDW )=1611.995 E(ELEC)=-25951.141 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=84.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.367 E(kin)=34.049 temperature=1.981 | | Etotal =115.564 grad(E)=0.607 E(BOND)=18.366 E(ANGL)=24.445 | | E(DIHE)=2.554 E(IMPR)=5.511 E(VDW )=10.802 E(ELEC)=84.470 | | E(HARM)=0.000 E(CDIH)=0.650 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 | ------------------------------------------------------------------------------- NBONDS: found 765891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19238.070 E(kin)=870.895 temperature=50.662 | | Etotal =-20108.965 grad(E)=10.876 E(BOND)=880.471 E(ANGL)=408.368 | | E(DIHE)=2878.049 E(IMPR)=97.649 E(VDW )=1691.110 E(ELEC)=-26156.807 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=84.897 | | 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)=-19215.174 E(kin)=866.811 temperature=50.425 | | Etotal =-20081.985 grad(E)=11.199 E(BOND)=867.693 E(ANGL)=430.065 | | E(DIHE)=2876.251 E(IMPR)=96.609 E(VDW )=1686.164 E(ELEC)=-26131.113 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=85.520 | | 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)=16.081 E(kin)=13.706 temperature=0.797 | | Etotal =18.891 grad(E)=0.337 E(BOND)=13.095 E(ANGL)=11.413 | | E(DIHE)=2.306 E(IMPR)=2.129 E(VDW )=20.002 E(ELEC)=30.201 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19110.934 E(kin)=891.396 temperature=51.855 | | Etotal =-20002.330 grad(E)=11.525 E(BOND)=876.815 E(ANGL)=442.646 | | E(DIHE)=2878.366 E(IMPR)=99.864 E(VDW )=1649.080 E(ELEC)=-26041.127 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=85.217 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.384 E(kin)=35.749 temperature=2.080 | | Etotal =114.895 grad(E)=0.589 E(BOND)=18.374 E(ANGL)=22.852 | | E(DIHE)=3.224 E(IMPR)=5.296 E(VDW )=40.418 E(ELEC)=110.096 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=2.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19243.928 E(kin)=882.433 temperature=51.333 | | Etotal =-20126.360 grad(E)=10.852 E(BOND)=865.767 E(ANGL)=411.591 | | E(DIHE)=2877.173 E(IMPR)=97.928 E(VDW )=1655.638 E(ELEC)=-26118.655 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=78.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19244.318 E(kin)=860.571 temperature=50.062 | | Etotal =-20104.889 grad(E)=11.114 E(BOND)=863.216 E(ANGL)=421.183 | | E(DIHE)=2879.753 E(IMPR)=98.119 E(VDW )=1687.913 E(ELEC)=-26143.943 | | E(HARM)=0.000 E(CDIH)=6.276 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.696 E(kin)=9.642 temperature=0.561 | | Etotal =10.165 grad(E)=0.239 E(BOND)=10.982 E(ANGL)=9.025 | | E(DIHE)=1.749 E(IMPR)=2.482 E(VDW )=13.935 E(ELEC)=17.172 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=3.234 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19155.395 E(kin)=881.121 temperature=51.257 | | Etotal =-20036.516 grad(E)=11.388 E(BOND)=872.282 E(ANGL)=435.492 | | E(DIHE)=2878.828 E(IMPR)=99.282 E(VDW )=1662.024 E(ELEC)=-26075.399 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=84.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.618 E(kin)=33.078 temperature=1.924 | | Etotal =105.700 grad(E)=0.537 E(BOND)=17.503 E(ANGL)=21.855 | | E(DIHE)=2.894 E(IMPR)=4.629 E(VDW )=38.587 E(ELEC)=102.607 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=3.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19221.116 E(kin)=851.511 temperature=49.535 | | Etotal =-20072.628 grad(E)=11.399 E(BOND)=866.980 E(ANGL)=430.540 | | E(DIHE)=2877.958 E(IMPR)=102.531 E(VDW )=1644.287 E(ELEC)=-26082.292 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=79.259 | | 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)=-19240.014 E(kin)=856.476 temperature=49.824 | | Etotal =-20096.490 grad(E)=11.121 E(BOND)=859.480 E(ANGL)=423.095 | | E(DIHE)=2877.391 E(IMPR)=97.980 E(VDW )=1656.291 E(ELEC)=-26099.350 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=81.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.870 E(kin)=6.366 temperature=0.370 | | Etotal =12.413 grad(E)=0.137 E(BOND)=10.142 E(ANGL)=7.648 | | E(DIHE)=1.522 E(IMPR)=3.025 E(VDW )=12.439 E(ELEC)=18.219 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19176.550 E(kin)=874.960 temperature=50.899 | | Etotal =-20051.510 grad(E)=11.321 E(BOND)=869.082 E(ANGL)=432.393 | | E(DIHE)=2878.469 E(IMPR)=98.957 E(VDW )=1660.591 E(ELEC)=-26081.387 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=83.511 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.460 E(kin)=30.734 temperature=1.788 | | Etotal =95.354 grad(E)=0.484 E(BOND)=16.918 E(ANGL)=20.042 | | E(DIHE)=2.692 E(IMPR)=4.322 E(VDW )=34.081 E(ELEC)=89.926 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : -0.00383 -0.01170 0.00086 ang. mom. [amu A/ps] : 17084.03079 40497.84950 -83805.53035 kin. ener. [Kcal/mol] : 0.05251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19642.033 E(kin)=430.595 temperature=25.049 | | Etotal =-20072.628 grad(E)=11.399 E(BOND)=866.980 E(ANGL)=430.540 | | E(DIHE)=2877.958 E(IMPR)=102.531 E(VDW )=1644.287 E(ELEC)=-26082.292 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=79.259 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20105.013 E(kin)=449.647 temperature=26.157 | | Etotal =-20554.660 grad(E)=7.870 E(BOND)=765.981 E(ANGL)=333.616 | | E(DIHE)=2869.395 E(IMPR)=76.404 E(VDW )=1707.281 E(ELEC)=-26390.466 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=77.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19936.825 E(kin)=486.270 temperature=28.288 | | Etotal =-20423.095 grad(E)=8.614 E(BOND)=774.694 E(ANGL)=348.994 | | E(DIHE)=2872.487 E(IMPR)=83.756 E(VDW )=1666.190 E(ELEC)=-26255.966 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=80.036 | | 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)=139.653 E(kin)=32.130 temperature=1.869 | | Etotal =114.361 grad(E)=0.753 E(BOND)=18.449 E(ANGL)=20.236 | | E(DIHE)=2.166 E(IMPR)=5.392 E(VDW )=18.268 E(ELEC)=93.126 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20162.630 E(kin)=436.058 temperature=25.367 | | Etotal =-20598.688 grad(E)=7.401 E(BOND)=776.009 E(ANGL)=313.065 | | E(DIHE)=2871.896 E(IMPR)=78.447 E(VDW )=1788.616 E(ELEC)=-26515.385 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=82.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20139.588 E(kin)=436.288 temperature=25.380 | | Etotal =-20575.876 grad(E)=7.771 E(BOND)=760.649 E(ANGL)=328.542 | | E(DIHE)=2871.997 E(IMPR)=76.747 E(VDW )=1760.100 E(ELEC)=-26459.850 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=80.260 | | 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)=15.531 E(kin)=9.926 temperature=0.577 | | Etotal =16.956 grad(E)=0.343 E(BOND)=11.136 E(ANGL)=8.135 | | E(DIHE)=1.349 E(IMPR)=1.581 E(VDW )=23.541 E(ELEC)=38.842 | | E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20038.207 E(kin)=461.279 temperature=26.834 | | Etotal =-20499.486 grad(E)=8.192 E(BOND)=767.671 E(ANGL)=338.768 | | E(DIHE)=2872.242 E(IMPR)=80.251 E(VDW )=1713.145 E(ELEC)=-26357.908 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=80.148 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.952 E(kin)=34.496 temperature=2.007 | | Etotal =111.886 grad(E)=0.721 E(BOND)=16.778 E(ANGL)=18.504 | | E(DIHE)=1.821 E(IMPR)=5.298 E(VDW )=51.466 E(ELEC)=124.429 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=1.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20162.405 E(kin)=435.390 temperature=25.328 | | Etotal =-20597.795 grad(E)=7.504 E(BOND)=761.388 E(ANGL)=322.016 | | E(DIHE)=2869.574 E(IMPR)=72.390 E(VDW )=1741.357 E(ELEC)=-26452.671 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=81.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20165.136 E(kin)=429.859 temperature=25.006 | | Etotal =-20594.995 grad(E)=7.667 E(BOND)=759.970 E(ANGL)=328.854 | | E(DIHE)=2871.158 E(IMPR)=77.215 E(VDW )=1779.783 E(ELEC)=-26500.450 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=82.512 | | 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)=2.117 E(kin)=7.430 temperature=0.432 | | Etotal =7.801 grad(E)=0.234 E(BOND)=9.206 E(ANGL)=5.616 | | E(DIHE)=1.473 E(IMPR)=2.374 E(VDW )=15.065 E(ELEC)=21.054 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20080.517 E(kin)=450.806 temperature=26.225 | | Etotal =-20531.322 grad(E)=8.017 E(BOND)=765.104 E(ANGL)=335.463 | | E(DIHE)=2871.881 E(IMPR)=79.239 E(VDW )=1735.358 E(ELEC)=-26405.422 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=80.936 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.443 E(kin)=32.111 temperature=1.868 | | Etotal =101.946 grad(E)=0.653 E(BOND)=15.136 E(ANGL)=16.144 | | E(DIHE)=1.787 E(IMPR)=4.758 E(VDW )=53.182 E(ELEC)=122.412 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20121.575 E(kin)=415.390 temperature=24.164 | | Etotal =-20536.965 grad(E)=8.159 E(BOND)=775.301 E(ANGL)=346.710 | | E(DIHE)=2870.178 E(IMPR)=77.565 E(VDW )=1678.248 E(ELEC)=-26372.607 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=82.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20145.905 E(kin)=424.657 temperature=24.703 | | Etotal =-20570.562 grad(E)=7.756 E(BOND)=759.541 E(ANGL)=332.629 | | E(DIHE)=2869.763 E(IMPR)=76.458 E(VDW )=1701.564 E(ELEC)=-26398.267 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=82.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.755 E(kin)=5.364 temperature=0.312 | | Etotal =15.216 grad(E)=0.162 E(BOND)=9.474 E(ANGL)=5.655 | | E(DIHE)=1.507 E(IMPR)=1.788 E(VDW )=16.439 E(ELEC)=26.524 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=1.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20096.864 E(kin)=444.268 temperature=25.844 | | Etotal =-20541.132 grad(E)=7.952 E(BOND)=763.713 E(ANGL)=334.755 | | E(DIHE)=2871.351 E(IMPR)=78.544 E(VDW )=1726.909 E(ELEC)=-26403.633 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=81.231 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.636 E(kin)=30.145 temperature=1.754 | | Etotal =90.230 grad(E)=0.582 E(BOND)=14.145 E(ANGL)=14.317 | | E(DIHE)=1.950 E(IMPR)=4.385 E(VDW )=49.019 E(ELEC)=106.883 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26003 13.48364 16.38554 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20536.965 grad(E)=8.159 E(BOND)=775.301 E(ANGL)=346.710 | | E(DIHE)=2870.178 E(IMPR)=77.565 E(VDW )=1678.248 E(ELEC)=-26372.607 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=82.404 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20544.998 grad(E)=7.908 E(BOND)=771.606 E(ANGL)=343.142 | | E(DIHE)=2870.157 E(IMPR)=76.852 E(VDW )=1678.164 E(ELEC)=-26372.549 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=82.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20605.929 grad(E)=5.832 E(BOND)=742.419 E(ANGL)=316.391 | | E(DIHE)=2870.006 E(IMPR)=72.237 E(VDW )=1677.487 E(ELEC)=-26372.027 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=82.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20668.771 grad(E)=4.871 E(BOND)=701.647 E(ANGL)=291.647 | | E(DIHE)=2869.914 E(IMPR)=74.746 E(VDW )=1676.418 E(ELEC)=-26370.744 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=82.227 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20678.304 grad(E)=8.288 E(BOND)=678.194 E(ANGL)=285.961 | | E(DIHE)=2869.194 E(IMPR)=96.490 E(VDW )=1674.956 E(ELEC)=-26370.391 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=81.777 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20694.904 grad(E)=4.081 E(BOND)=685.792 E(ANGL)=287.420 | | E(DIHE)=2869.486 E(IMPR)=69.991 E(VDW )=1675.543 E(ELEC)=-26370.547 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=81.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20722.786 grad(E)=2.548 E(BOND)=672.195 E(ANGL)=279.939 | | E(DIHE)=2868.958 E(IMPR)=65.353 E(VDW )=1674.698 E(ELEC)=-26371.032 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=81.626 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20733.149 grad(E)=2.935 E(BOND)=666.724 E(ANGL)=275.801 | | E(DIHE)=2868.464 E(IMPR)=66.617 E(VDW )=1673.975 E(ELEC)=-26371.565 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=81.271 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20739.075 grad(E)=4.918 E(BOND)=662.082 E(ANGL)=272.623 | | E(DIHE)=2868.310 E(IMPR)=72.443 E(VDW )=1672.828 E(ELEC)=-26373.853 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=80.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-20744.784 grad(E)=2.629 E(BOND)=662.948 E(ANGL)=273.233 | | E(DIHE)=2868.350 E(IMPR)=63.710 E(VDW )=1673.259 E(ELEC)=-26372.908 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=81.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20757.125 grad(E)=2.028 E(BOND)=658.418 E(ANGL)=270.298 | | E(DIHE)=2868.539 E(IMPR)=61.979 E(VDW )=1672.388 E(ELEC)=-26375.210 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=81.001 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-20758.562 grad(E)=2.720 E(BOND)=657.230 E(ANGL)=269.473 | | E(DIHE)=2868.650 E(IMPR)=63.968 E(VDW )=1672.018 E(ELEC)=-26376.308 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=80.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20776.428 grad(E)=1.810 E(BOND)=653.594 E(ANGL)=266.382 | | E(DIHE)=2868.824 E(IMPR)=59.616 E(VDW )=1670.569 E(ELEC)=-26381.630 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=80.908 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20778.151 grad(E)=2.303 E(BOND)=653.787 E(ANGL)=266.231 | | E(DIHE)=2868.929 E(IMPR)=60.519 E(VDW )=1670.087 E(ELEC)=-26383.863 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=80.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20790.545 grad(E)=2.894 E(BOND)=653.308 E(ANGL)=262.823 | | E(DIHE)=2868.269 E(IMPR)=62.895 E(VDW )=1667.940 E(ELEC)=-26391.819 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=80.910 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20790.717 grad(E)=2.580 E(BOND)=653.000 E(ANGL)=262.969 | | E(DIHE)=2868.331 E(IMPR)=61.795 E(VDW )=1668.136 E(ELEC)=-26390.988 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=80.906 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20805.336 grad(E)=2.187 E(BOND)=655.363 E(ANGL)=260.173 | | E(DIHE)=2867.900 E(IMPR)=59.926 E(VDW )=1665.750 E(ELEC)=-26400.585 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=80.993 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20805.737 grad(E)=2.566 E(BOND)=656.450 E(ANGL)=260.023 | | E(DIHE)=2867.831 E(IMPR)=60.889 E(VDW )=1665.353 E(ELEC)=-26402.450 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=81.016 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-20821.789 grad(E)=2.732 E(BOND)=658.136 E(ANGL)=257.869 | | E(DIHE)=2868.234 E(IMPR)=61.622 E(VDW )=1662.474 E(ELEC)=-26416.476 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=81.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20821.894 grad(E)=2.962 E(BOND)=658.591 E(ANGL)=257.921 | | E(DIHE)=2868.275 E(IMPR)=62.374 E(VDW )=1662.267 E(ELEC)=-26417.700 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=81.233 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20831.701 grad(E)=3.486 E(BOND)=663.523 E(ANGL)=258.565 | | E(DIHE)=2868.756 E(IMPR)=64.473 E(VDW )=1659.620 E(ELEC)=-26433.222 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=81.404 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20833.492 grad(E)=2.359 E(BOND)=661.192 E(ANGL)=257.893 | | E(DIHE)=2868.605 E(IMPR)=60.917 E(VDW )=1660.244 E(ELEC)=-26428.852 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=81.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20843.847 grad(E)=1.495 E(BOND)=661.602 E(ANGL)=256.581 | | E(DIHE)=2868.400 E(IMPR)=59.261 E(VDW )=1658.969 E(ELEC)=-26435.048 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=81.293 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20845.913 grad(E)=1.932 E(BOND)=663.542 E(ANGL)=256.437 | | E(DIHE)=2868.276 E(IMPR)=60.547 E(VDW )=1658.255 E(ELEC)=-26439.303 | | E(HARM)=0.000 E(CDIH)=5.073 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-20851.773 grad(E)=2.611 E(BOND)=664.985 E(ANGL)=255.305 | | E(DIHE)=2867.879 E(IMPR)=61.527 E(VDW )=1656.870 E(ELEC)=-26444.396 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=81.015 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-20852.338 grad(E)=1.965 E(BOND)=664.264 E(ANGL)=255.342 | | E(DIHE)=2867.963 E(IMPR)=60.061 E(VDW )=1657.151 E(ELEC)=-26443.234 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=81.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20859.207 grad(E)=1.689 E(BOND)=664.146 E(ANGL)=254.206 | | E(DIHE)=2867.677 E(IMPR)=59.249 E(VDW )=1656.196 E(ELEC)=-26446.551 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=80.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20859.240 grad(E)=1.809 E(BOND)=664.234 E(ANGL)=254.177 | | E(DIHE)=2867.658 E(IMPR)=59.498 E(VDW )=1656.136 E(ELEC)=-26446.796 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=80.808 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20867.954 grad(E)=1.242 E(BOND)=662.191 E(ANGL)=252.928 | | E(DIHE)=2867.482 E(IMPR)=58.395 E(VDW )=1655.684 E(ELEC)=-26450.360 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=80.622 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-20870.728 grad(E)=1.704 E(BOND)=662.021 E(ANGL)=253.061 | | E(DIHE)=2867.361 E(IMPR)=59.471 E(VDW )=1655.479 E(ELEC)=-26453.784 | | E(HARM)=0.000 E(CDIH)=5.201 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-20879.802 grad(E)=1.878 E(BOND)=659.228 E(ANGL)=253.485 | | E(DIHE)=2867.187 E(IMPR)=60.477 E(VDW )=1655.691 E(ELEC)=-26461.401 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=80.271 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20879.914 grad(E)=1.683 E(BOND)=659.151 E(ANGL)=253.246 | | E(DIHE)=2867.199 E(IMPR)=59.973 E(VDW )=1655.633 E(ELEC)=-26460.648 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=80.287 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-20875.882 grad(E)=4.486 E(BOND)=658.918 E(ANGL)=254.728 | | E(DIHE)=2866.662 E(IMPR)=68.211 E(VDW )=1656.850 E(ELEC)=-26466.747 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=80.244 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20883.565 grad(E)=1.538 E(BOND)=658.230 E(ANGL)=253.406 | | E(DIHE)=2866.965 E(IMPR)=59.426 E(VDW )=1656.051 E(ELEC)=-26463.146 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=80.264 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-20887.893 grad(E)=1.071 E(BOND)=656.926 E(ANGL)=252.979 | | E(DIHE)=2866.727 E(IMPR)=58.545 E(VDW )=1656.522 E(ELEC)=-26465.099 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=80.310 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-20888.790 grad(E)=1.471 E(BOND)=656.535 E(ANGL)=253.057 | | E(DIHE)=2866.572 E(IMPR)=59.088 E(VDW )=1656.905 E(ELEC)=-26466.474 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=80.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-20893.995 grad(E)=1.710 E(BOND)=655.342 E(ANGL)=251.977 | | E(DIHE)=2866.409 E(IMPR)=59.507 E(VDW )=1658.235 E(ELEC)=-26471.185 | | E(HARM)=0.000 E(CDIH)=5.139 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20894.038 grad(E)=1.876 E(BOND)=655.317 E(ANGL)=251.929 | | E(DIHE)=2866.395 E(IMPR)=59.854 E(VDW )=1658.380 E(ELEC)=-26471.655 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=80.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20900.021 grad(E)=1.308 E(BOND)=655.771 E(ANGL)=251.177 | | E(DIHE)=2866.318 E(IMPR)=59.105 E(VDW )=1660.339 E(ELEC)=-26478.741 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=80.910 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-20900.140 grad(E)=1.489 E(BOND)=656.021 E(ANGL)=251.203 | | E(DIHE)=2866.310 E(IMPR)=59.471 E(VDW )=1660.684 E(ELEC)=-26479.887 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=80.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20905.244 grad(E)=1.150 E(BOND)=656.839 E(ANGL)=250.630 | | E(DIHE)=2866.254 E(IMPR)=58.904 E(VDW )=1662.519 E(ELEC)=-26486.594 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=81.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-20905.839 grad(E)=1.544 E(BOND)=657.681 E(ANGL)=250.644 | | E(DIHE)=2866.242 E(IMPR)=59.638 E(VDW )=1663.452 E(ELEC)=-26489.781 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=81.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-20910.432 grad(E)=1.777 E(BOND)=659.644 E(ANGL)=250.582 | | E(DIHE)=2865.627 E(IMPR)=60.048 E(VDW )=1666.470 E(ELEC)=-26499.159 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=81.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20910.611 grad(E)=1.467 E(BOND)=659.113 E(ANGL)=250.471 | | E(DIHE)=2865.722 E(IMPR)=59.429 E(VDW )=1665.954 E(ELEC)=-26497.641 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=81.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20914.891 grad(E)=1.395 E(BOND)=659.416 E(ANGL)=250.186 | | E(DIHE)=2865.129 E(IMPR)=59.343 E(VDW )=1668.256 E(ELEC)=-26503.486 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=81.026 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20914.891 grad(E)=1.382 E(BOND)=659.404 E(ANGL)=250.184 | | E(DIHE)=2865.134 E(IMPR)=59.319 E(VDW )=1668.234 E(ELEC)=-26503.432 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=81.027 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20918.871 grad(E)=1.348 E(BOND)=659.365 E(ANGL)=249.784 | | E(DIHE)=2864.735 E(IMPR)=59.224 E(VDW )=1670.200 E(ELEC)=-26508.307 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20918.881 grad(E)=1.416 E(BOND)=659.411 E(ANGL)=249.792 | | E(DIHE)=2864.715 E(IMPR)=59.333 E(VDW )=1670.308 E(ELEC)=-26508.560 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=80.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20921.560 grad(E)=1.679 E(BOND)=660.274 E(ANGL)=249.920 | | E(DIHE)=2864.463 E(IMPR)=59.822 E(VDW )=1672.506 E(ELEC)=-26514.505 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=80.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-20921.884 grad(E)=1.215 E(BOND)=659.896 E(ANGL)=249.779 | | E(DIHE)=2864.520 E(IMPR)=59.022 E(VDW )=1671.942 E(ELEC)=-26513.039 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=80.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20925.089 grad(E)=0.911 E(BOND)=660.212 E(ANGL)=249.580 | | E(DIHE)=2864.360 E(IMPR)=58.560 E(VDW )=1673.100 E(ELEC)=-26516.834 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=80.767 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-20925.901 grad(E)=1.325 E(BOND)=661.002 E(ANGL)=249.772 | | E(DIHE)=2864.240 E(IMPR)=59.014 E(VDW )=1674.100 E(ELEC)=-26519.928 | | E(HARM)=0.000 E(CDIH)=5.153 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-20928.474 grad(E)=2.006 E(BOND)=661.124 E(ANGL)=249.356 | | E(DIHE)=2863.877 E(IMPR)=60.491 E(VDW )=1676.054 E(ELEC)=-26525.315 | | E(HARM)=0.000 E(CDIH)=5.188 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-20928.856 grad(E)=1.433 E(BOND)=660.937 E(ANGL)=249.345 | | E(DIHE)=2863.967 E(IMPR)=59.354 E(VDW )=1675.513 E(ELEC)=-26523.895 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=80.746 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-20932.862 grad(E)=0.866 E(BOND)=659.911 E(ANGL)=248.646 | | E(DIHE)=2863.869 E(IMPR)=58.428 E(VDW )=1676.911 E(ELEC)=-26526.653 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=80.791 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-20933.443 grad(E)=1.084 E(BOND)=659.855 E(ANGL)=248.606 | | E(DIHE)=2863.832 E(IMPR)=58.592 E(VDW )=1677.742 E(ELEC)=-26528.167 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=80.820 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-20936.751 grad(E)=0.814 E(BOND)=658.173 E(ANGL)=247.738 | | E(DIHE)=2863.906 E(IMPR)=57.975 E(VDW )=1679.231 E(ELEC)=-26529.974 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=80.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-20936.980 grad(E)=1.028 E(BOND)=657.890 E(ANGL)=247.627 | | E(DIHE)=2863.943 E(IMPR)=58.138 E(VDW )=1679.766 E(ELEC)=-26530.588 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=81.008 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-20938.517 grad(E)=1.901 E(BOND)=658.051 E(ANGL)=247.666 | | E(DIHE)=2863.756 E(IMPR)=59.033 E(VDW )=1681.806 E(ELEC)=-26535.273 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=81.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-20939.075 grad(E)=1.205 E(BOND)=657.787 E(ANGL)=247.526 | | E(DIHE)=2863.811 E(IMPR)=58.019 E(VDW )=1681.092 E(ELEC)=-26533.680 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=81.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20941.183 grad(E)=0.993 E(BOND)=658.523 E(ANGL)=247.693 | | E(DIHE)=2863.709 E(IMPR)=57.789 E(VDW )=1682.477 E(ELEC)=-26537.866 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=81.228 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20941.183 grad(E)=0.999 E(BOND)=658.531 E(ANGL)=247.696 | | E(DIHE)=2863.708 E(IMPR)=57.797 E(VDW )=1682.487 E(ELEC)=-26537.894 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=81.228 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20943.459 grad(E)=0.699 E(BOND)=658.974 E(ANGL)=247.517 | | E(DIHE)=2863.763 E(IMPR)=57.369 E(VDW )=1683.444 E(ELEC)=-26541.072 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=81.261 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-20944.524 grad(E)=0.948 E(BOND)=660.175 E(ANGL)=247.709 | | E(DIHE)=2863.859 E(IMPR)=57.532 E(VDW )=1684.748 E(ELEC)=-26545.188 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=81.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-20947.201 grad(E)=1.274 E(BOND)=660.387 E(ANGL)=246.624 | | E(DIHE)=2864.083 E(IMPR)=57.789 E(VDW )=1687.161 E(ELEC)=-26549.871 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-20947.232 grad(E)=1.149 E(BOND)=660.282 E(ANGL)=246.669 | | E(DIHE)=2864.059 E(IMPR)=57.635 E(VDW )=1686.921 E(ELEC)=-26549.422 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=81.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.595 grad(E)=1.481 E(BOND)=660.893 E(ANGL)=246.025 | | E(DIHE)=2864.247 E(IMPR)=58.144 E(VDW )=1689.312 E(ELEC)=-26553.857 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=81.366 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20949.041 grad(E)=0.912 E(BOND)=660.531 E(ANGL)=246.123 | | E(DIHE)=2864.181 E(IMPR)=57.380 E(VDW )=1688.500 E(ELEC)=-26552.387 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=81.359 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20950.835 grad(E)=0.659 E(BOND)=660.909 E(ANGL)=245.873 | | E(DIHE)=2864.156 E(IMPR)=57.120 E(VDW )=1689.605 E(ELEC)=-26555.112 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=81.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-20951.764 grad(E)=0.931 E(BOND)=661.997 E(ANGL)=245.883 | | E(DIHE)=2864.143 E(IMPR)=57.319 E(VDW )=1691.209 E(ELEC)=-26558.932 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=81.299 | | 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= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-20953.447 grad(E)=1.623 E(BOND)=663.871 E(ANGL)=245.896 | | E(DIHE)=2864.013 E(IMPR)=58.216 E(VDW )=1694.206 E(ELEC)=-26566.198 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=81.246 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-20953.735 grad(E)=1.146 E(BOND)=663.217 E(ANGL)=245.792 | | E(DIHE)=2864.043 E(IMPR)=57.484 E(VDW )=1693.358 E(ELEC)=-26564.192 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=81.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.624 grad(E)=0.958 E(BOND)=664.101 E(ANGL)=245.681 | | E(DIHE)=2863.928 E(IMPR)=57.516 E(VDW )=1695.599 E(ELEC)=-26568.947 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=81.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20955.627 grad(E)=0.919 E(BOND)=664.050 E(ANGL)=245.674 | | E(DIHE)=2863.932 E(IMPR)=57.467 E(VDW )=1695.508 E(ELEC)=-26568.759 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=81.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20957.366 grad(E)=0.651 E(BOND)=663.543 E(ANGL)=245.438 | | E(DIHE)=2863.847 E(IMPR)=57.148 E(VDW )=1696.982 E(ELEC)=-26570.793 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=81.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-20957.761 grad(E)=0.907 E(BOND)=663.397 E(ANGL)=245.409 | | E(DIHE)=2863.796 E(IMPR)=57.387 E(VDW )=1698.121 E(ELEC)=-26572.324 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=81.227 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-20959.410 grad(E)=1.296 E(BOND)=661.869 E(ANGL)=245.377 | | E(DIHE)=2863.791 E(IMPR)=57.706 E(VDW )=1700.902 E(ELEC)=-26575.486 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=81.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.483 grad(E)=1.064 E(BOND)=662.060 E(ANGL)=245.334 | | E(DIHE)=2863.789 E(IMPR)=57.431 E(VDW )=1700.420 E(ELEC)=-26574.949 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=81.212 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20961.305 grad(E)=0.736 E(BOND)=661.075 E(ANGL)=245.561 | | E(DIHE)=2863.772 E(IMPR)=57.156 E(VDW )=1702.833 E(ELEC)=-26578.123 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=81.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20961.312 grad(E)=0.779 E(BOND)=661.040 E(ANGL)=245.591 | | E(DIHE)=2863.772 E(IMPR)=57.199 E(VDW )=1702.986 E(ELEC)=-26578.319 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=81.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20962.766 grad(E)=0.559 E(BOND)=660.889 E(ANGL)=245.726 | | E(DIHE)=2863.718 E(IMPR)=57.076 E(VDW )=1704.449 E(ELEC)=-26581.020 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=81.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-20963.220 grad(E)=0.801 E(BOND)=661.042 E(ANGL)=246.059 | | E(DIHE)=2863.677 E(IMPR)=57.336 E(VDW )=1705.870 E(ELEC)=-26583.586 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=81.187 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-20963.826 grad(E)=1.624 E(BOND)=661.363 E(ANGL)=245.939 | | E(DIHE)=2863.601 E(IMPR)=58.471 E(VDW )=1708.716 E(ELEC)=-26588.371 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=81.226 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-20964.355 grad(E)=0.909 E(BOND)=661.105 E(ANGL)=245.908 | | E(DIHE)=2863.628 E(IMPR)=57.467 E(VDW )=1707.548 E(ELEC)=-26586.433 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=81.209 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20965.768 grad(E)=0.648 E(BOND)=661.000 E(ANGL)=245.489 | | E(DIHE)=2863.535 E(IMPR)=57.394 E(VDW )=1709.180 E(ELEC)=-26588.864 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=81.255 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20965.858 grad(E)=0.807 E(BOND)=661.053 E(ANGL)=245.413 | | E(DIHE)=2863.507 E(IMPR)=57.576 E(VDW )=1709.720 E(ELEC)=-26589.654 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=81.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20967.393 grad(E)=0.648 E(BOND)=660.982 E(ANGL)=245.038 | | E(DIHE)=2863.366 E(IMPR)=57.451 E(VDW )=1711.488 E(ELEC)=-26592.297 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=81.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-20967.545 grad(E)=0.858 E(BOND)=661.071 E(ANGL)=244.957 | | E(DIHE)=2863.311 E(IMPR)=57.676 E(VDW )=1712.260 E(ELEC)=-26593.428 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=81.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-20969.036 grad(E)=0.914 E(BOND)=661.757 E(ANGL)=245.158 | | E(DIHE)=2863.241 E(IMPR)=57.717 E(VDW )=1714.957 E(ELEC)=-26598.501 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=81.432 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-20969.056 grad(E)=0.814 E(BOND)=661.649 E(ANGL)=245.113 | | E(DIHE)=2863.247 E(IMPR)=57.604 E(VDW )=1714.672 E(ELEC)=-26597.974 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=81.424 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20970.577 grad(E)=0.648 E(BOND)=662.610 E(ANGL)=245.674 | | E(DIHE)=2863.261 E(IMPR)=57.213 E(VDW )=1717.130 E(ELEC)=-26603.081 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=81.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-20970.599 grad(E)=0.728 E(BOND)=662.788 E(ANGL)=245.784 | | E(DIHE)=2863.264 E(IMPR)=57.256 E(VDW )=1717.471 E(ELEC)=-26603.779 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=81.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-20971.901 grad(E)=0.793 E(BOND)=663.294 E(ANGL)=245.895 | | E(DIHE)=2863.216 E(IMPR)=57.025 E(VDW )=1720.002 E(ELEC)=-26607.922 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=81.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20971.905 grad(E)=0.835 E(BOND)=663.339 E(ANGL)=245.912 | | E(DIHE)=2863.214 E(IMPR)=57.050 E(VDW )=1720.142 E(ELEC)=-26608.149 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=81.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20972.886 grad(E)=0.961 E(BOND)=663.639 E(ANGL)=245.846 | | E(DIHE)=2863.084 E(IMPR)=56.984 E(VDW )=1722.888 E(ELEC)=-26611.854 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=81.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20972.950 grad(E)=0.753 E(BOND)=663.532 E(ANGL)=245.829 | | E(DIHE)=2863.109 E(IMPR)=56.825 E(VDW )=1722.338 E(ELEC)=-26611.119 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=81.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.189 grad(E)=0.557 E(BOND)=663.241 E(ANGL)=245.578 | | E(DIHE)=2863.078 E(IMPR)=56.629 E(VDW )=1724.061 E(ELEC)=-26613.248 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=81.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-20974.502 grad(E)=0.803 E(BOND)=663.194 E(ANGL)=245.506 | | E(DIHE)=2863.059 E(IMPR)=56.803 E(VDW )=1725.485 E(ELEC)=-26614.976 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=81.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-20975.253 grad(E)=1.346 E(BOND)=663.278 E(ANGL)=245.393 | | E(DIHE)=2863.165 E(IMPR)=57.654 E(VDW )=1728.525 E(ELEC)=-26619.623 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=81.208 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-20975.525 grad(E)=0.844 E(BOND)=663.165 E(ANGL)=245.377 | | E(DIHE)=2863.126 E(IMPR)=56.993 E(VDW )=1727.481 E(ELEC)=-26618.045 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=81.233 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-20976.891 grad(E)=0.530 E(BOND)=663.412 E(ANGL)=245.388 | | E(DIHE)=2863.221 E(IMPR)=56.863 E(VDW )=1729.522 E(ELEC)=-26621.621 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=81.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.062 grad(E)=0.671 E(BOND)=663.685 E(ANGL)=245.498 | | E(DIHE)=2863.273 E(IMPR)=57.027 E(VDW )=1730.561 E(ELEC)=-26623.410 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=81.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20978.266 grad(E)=0.592 E(BOND)=663.634 E(ANGL)=245.222 | | E(DIHE)=2863.475 E(IMPR)=57.039 E(VDW )=1732.499 E(ELEC)=-26626.339 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=81.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-20978.336 grad(E)=0.745 E(BOND)=663.701 E(ANGL)=245.187 | | E(DIHE)=2863.542 E(IMPR)=57.191 E(VDW )=1733.098 E(ELEC)=-26627.231 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=81.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-20979.043 grad(E)=1.077 E(BOND)=663.522 E(ANGL)=244.638 | | E(DIHE)=2863.789 E(IMPR)=57.648 E(VDW )=1735.568 E(ELEC)=-26630.248 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=80.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-20979.217 grad(E)=0.709 E(BOND)=663.505 E(ANGL)=244.761 | | E(DIHE)=2863.711 E(IMPR)=57.246 E(VDW )=1734.802 E(ELEC)=-26629.323 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=80.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20980.234 grad(E)=0.514 E(BOND)=663.200 E(ANGL)=244.446 | | E(DIHE)=2863.855 E(IMPR)=56.991 E(VDW )=1736.317 E(ELEC)=-26631.061 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=80.936 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-20980.323 grad(E)=0.657 E(BOND)=663.152 E(ANGL)=244.374 | | E(DIHE)=2863.915 E(IMPR)=57.064 E(VDW )=1736.922 E(ELEC)=-26631.745 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=80.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-20981.500 grad(E)=0.585 E(BOND)=663.157 E(ANGL)=244.440 | | E(DIHE)=2863.975 E(IMPR)=56.795 E(VDW )=1738.709 E(ELEC)=-26634.607 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=80.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-20981.569 grad(E)=0.737 E(BOND)=663.240 E(ANGL)=244.517 | | E(DIHE)=2863.997 E(IMPR)=56.851 E(VDW )=1739.267 E(ELEC)=-26635.487 | | E(HARM)=0.000 E(CDIH)=5.088 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-20981.960 grad(E)=1.303 E(BOND)=663.930 E(ANGL)=244.839 | | E(DIHE)=2863.947 E(IMPR)=57.496 E(VDW )=1741.630 E(ELEC)=-26639.998 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=81.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-20982.308 grad(E)=0.710 E(BOND)=663.577 E(ANGL)=244.659 | | E(DIHE)=2863.965 E(IMPR)=56.861 E(VDW )=1740.661 E(ELEC)=-26638.164 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=81.005 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20983.310 grad(E)=0.466 E(BOND)=663.985 E(ANGL)=244.619 | | E(DIHE)=2863.916 E(IMPR)=56.784 E(VDW )=1741.967 E(ELEC)=-26640.822 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=81.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.615 grad(E)=0.603 E(BOND)=664.581 E(ANGL)=244.716 | | E(DIHE)=2863.877 E(IMPR)=56.952 E(VDW )=1743.204 E(ELEC)=-26643.294 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=81.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-20984.824 grad(E)=0.497 E(BOND)=664.406 E(ANGL)=244.074 | | E(DIHE)=2863.840 E(IMPR)=57.004 E(VDW )=1745.034 E(ELEC)=-26645.649 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=81.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-20984.921 grad(E)=0.643 E(BOND)=664.460 E(ANGL)=243.920 | | E(DIHE)=2863.831 E(IMPR)=57.151 E(VDW )=1745.725 E(ELEC)=-26646.523 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=81.295 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-20985.436 grad(E)=1.221 E(BOND)=664.553 E(ANGL)=243.359 | | E(DIHE)=2863.768 E(IMPR)=57.696 E(VDW )=1748.123 E(ELEC)=-26649.574 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=81.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-20985.734 grad(E)=0.722 E(BOND)=664.429 E(ANGL)=243.515 | | E(DIHE)=2863.788 E(IMPR)=57.160 E(VDW )=1747.210 E(ELEC)=-26648.427 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=81.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20986.613 grad(E)=0.621 E(BOND)=664.645 E(ANGL)=243.362 | | E(DIHE)=2863.745 E(IMPR)=57.048 E(VDW )=1748.649 E(ELEC)=-26650.721 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=81.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-20986.619 grad(E)=0.673 E(BOND)=664.680 E(ANGL)=243.358 | | E(DIHE)=2863.742 E(IMPR)=57.081 E(VDW )=1748.775 E(ELEC)=-26650.920 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=81.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20987.546 grad(E)=0.561 E(BOND)=665.040 E(ANGL)=243.521 | | E(DIHE)=2863.656 E(IMPR)=57.037 E(VDW )=1750.030 E(ELEC)=-26653.564 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=81.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20987.588 grad(E)=0.685 E(BOND)=665.179 E(ANGL)=243.595 | | E(DIHE)=2863.636 E(IMPR)=57.140 E(VDW )=1750.364 E(ELEC)=-26654.256 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=81.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20988.458 grad(E)=0.751 E(BOND)=665.381 E(ANGL)=243.899 | | E(DIHE)=2863.568 E(IMPR)=57.288 E(VDW )=1751.934 E(ELEC)=-26657.343 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=81.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-20988.467 grad(E)=0.679 E(BOND)=665.344 E(ANGL)=243.860 | | E(DIHE)=2863.573 E(IMPR)=57.218 E(VDW )=1751.787 E(ELEC)=-26657.059 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=81.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20989.495 grad(E)=0.544 E(BOND)=664.939 E(ANGL)=243.818 | | E(DIHE)=2863.573 E(IMPR)=57.132 E(VDW )=1753.148 E(ELEC)=-26658.948 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=81.589 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-20989.528 grad(E)=0.643 E(BOND)=664.904 E(ANGL)=243.843 | | E(DIHE)=2863.576 E(IMPR)=57.204 E(VDW )=1753.440 E(ELEC)=-26659.346 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=81.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-20990.208 grad(E)=0.854 E(BOND)=664.358 E(ANGL)=243.518 | | E(DIHE)=2863.442 E(IMPR)=57.474 E(VDW )=1754.961 E(ELEC)=-26660.830 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=81.622 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-20990.264 grad(E)=0.654 E(BOND)=664.441 E(ANGL)=243.564 | | E(DIHE)=2863.470 E(IMPR)=57.279 E(VDW )=1754.627 E(ELEC)=-26660.509 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=81.616 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20991.157 grad(E)=0.451 E(BOND)=664.236 E(ANGL)=243.360 | | E(DIHE)=2863.392 E(IMPR)=57.097 E(VDW )=1755.798 E(ELEC)=-26661.919 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=81.618 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-20991.198 grad(E)=0.544 E(BOND)=664.241 E(ANGL)=243.342 | | E(DIHE)=2863.373 E(IMPR)=57.138 E(VDW )=1756.116 E(ELEC)=-26662.294 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=81.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20992.057 grad(E)=0.455 E(BOND)=664.501 E(ANGL)=243.533 | | E(DIHE)=2863.400 E(IMPR)=57.079 E(VDW )=1757.138 E(ELEC)=-26664.567 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=81.589 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-20992.159 grad(E)=0.622 E(BOND)=664.724 E(ANGL)=243.691 | | E(DIHE)=2863.417 E(IMPR)=57.181 E(VDW )=1757.640 E(ELEC)=-26665.665 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=81.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-20992.573 grad(E)=1.042 E(BOND)=665.367 E(ANGL)=244.200 | | E(DIHE)=2863.296 E(IMPR)=57.407 E(VDW )=1759.319 E(ELEC)=-26668.912 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=81.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-20992.771 grad(E)=0.626 E(BOND)=665.074 E(ANGL)=243.976 | | E(DIHE)=2863.338 E(IMPR)=57.085 E(VDW )=1758.705 E(ELEC)=-26667.736 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=81.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20993.543 grad(E)=0.454 E(BOND)=665.166 E(ANGL)=243.935 | | E(DIHE)=2863.216 E(IMPR)=57.012 E(VDW )=1759.772 E(ELEC)=-26669.354 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=81.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-20993.599 grad(E)=0.573 E(BOND)=665.255 E(ANGL)=243.957 | | E(DIHE)=2863.175 E(IMPR)=57.097 E(VDW )=1760.153 E(ELEC)=-26669.922 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=81.433 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-20994.316 grad(E)=0.646 E(BOND)=665.149 E(ANGL)=243.651 | | E(DIHE)=2863.221 E(IMPR)=57.085 E(VDW )=1761.398 E(ELEC)=-26671.497 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=81.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-20994.317 grad(E)=0.669 E(BOND)=665.150 E(ANGL)=243.644 | | E(DIHE)=2863.222 E(IMPR)=57.098 E(VDW )=1761.442 E(ELEC)=-26671.552 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=81.366 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20994.976 grad(E)=0.602 E(BOND)=665.274 E(ANGL)=243.451 | | E(DIHE)=2863.363 E(IMPR)=56.967 E(VDW )=1762.776 E(ELEC)=-26673.474 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=81.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20994.980 grad(E)=0.555 E(BOND)=665.255 E(ANGL)=243.458 | | E(DIHE)=2863.352 E(IMPR)=56.943 E(VDW )=1762.675 E(ELEC)=-26673.330 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=81.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20995.683 grad(E)=0.374 E(BOND)=665.460 E(ANGL)=243.447 | | E(DIHE)=2863.382 E(IMPR)=56.817 E(VDW )=1763.559 E(ELEC)=-26674.952 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=81.267 | | 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= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-20995.940 grad(E)=0.499 E(BOND)=665.848 E(ANGL)=243.548 | | E(DIHE)=2863.420 E(IMPR)=56.864 E(VDW )=1764.520 E(ELEC)=-26676.686 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=81.225 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-20996.700 grad(E)=0.664 E(BOND)=666.242 E(ANGL)=243.662 | | E(DIHE)=2863.532 E(IMPR)=56.971 E(VDW )=1765.964 E(ELEC)=-26679.477 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=81.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20996.701 grad(E)=0.653 E(BOND)=666.232 E(ANGL)=243.658 | | E(DIHE)=2863.530 E(IMPR)=56.964 E(VDW )=1765.941 E(ELEC)=-26679.433 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=81.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20997.137 grad(E)=0.811 E(BOND)=666.511 E(ANGL)=243.570 | | E(DIHE)=2863.625 E(IMPR)=57.029 E(VDW )=1767.404 E(ELEC)=-26681.632 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=81.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-20997.234 grad(E)=0.536 E(BOND)=666.388 E(ANGL)=243.571 | | E(DIHE)=2863.596 E(IMPR)=56.854 E(VDW )=1766.963 E(ELEC)=-26680.976 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=81.105 | | 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= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-20997.809 grad(E)=0.385 E(BOND)=666.091 E(ANGL)=243.218 | | E(DIHE)=2863.558 E(IMPR)=56.832 E(VDW )=1767.638 E(ELEC)=-26681.541 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=81.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-20998.113 grad(E)=0.541 E(BOND)=665.838 E(ANGL)=242.833 | | E(DIHE)=2863.510 E(IMPR)=56.992 E(VDW )=1768.613 E(ELEC)=-26682.340 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=81.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20998.558 grad(E)=0.958 E(BOND)=665.543 E(ANGL)=242.770 | | E(DIHE)=2863.307 E(IMPR)=57.366 E(VDW )=1770.343 E(ELEC)=-26684.246 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=81.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-20998.701 grad(E)=0.617 E(BOND)=665.590 E(ANGL)=242.754 | | E(DIHE)=2863.372 E(IMPR)=57.050 E(VDW )=1769.767 E(ELEC)=-26683.619 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=81.016 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20999.330 grad(E)=0.476 E(BOND)=665.550 E(ANGL)=243.120 | | E(DIHE)=2863.240 E(IMPR)=56.897 E(VDW )=1770.915 E(ELEC)=-26685.353 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=80.988 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-20999.333 grad(E)=0.509 E(BOND)=665.556 E(ANGL)=243.154 | | E(DIHE)=2863.230 E(IMPR)=56.911 E(VDW )=1771.002 E(ELEC)=-26685.483 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=80.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-20999.940 grad(E)=0.359 E(BOND)=665.602 E(ANGL)=243.461 | | E(DIHE)=2863.142 E(IMPR)=56.792 E(VDW )=1771.779 E(ELEC)=-26687.011 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=80.982 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21000.063 grad(E)=0.493 E(BOND)=665.720 E(ANGL)=243.731 | | E(DIHE)=2863.083 E(IMPR)=56.852 E(VDW )=1772.328 E(ELEC)=-26688.077 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=80.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21000.692 grad(E)=0.616 E(BOND)=665.683 E(ANGL)=243.673 | | E(DIHE)=2863.072 E(IMPR)=56.903 E(VDW )=1773.522 E(ELEC)=-26689.915 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=81.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21000.697 grad(E)=0.568 E(BOND)=665.673 E(ANGL)=243.669 | | E(DIHE)=2863.072 E(IMPR)=56.871 E(VDW )=1773.430 E(ELEC)=-26689.776 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=81.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21001.197 grad(E)=0.659 E(BOND)=665.610 E(ANGL)=243.401 | | E(DIHE)=2863.145 E(IMPR)=56.921 E(VDW )=1774.544 E(ELEC)=-26691.182 | | E(HARM)=0.000 E(CDIH)=5.313 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21001.220 grad(E)=0.535 E(BOND)=665.601 E(ANGL)=243.434 | | E(DIHE)=2863.131 E(IMPR)=56.839 E(VDW )=1774.349 E(ELEC)=-26690.939 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=81.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21001.773 grad(E)=0.469 E(BOND)=665.578 E(ANGL)=243.252 | | E(DIHE)=2863.169 E(IMPR)=56.750 E(VDW )=1775.252 E(ELEC)=-26692.088 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=81.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21001.793 grad(E)=0.565 E(BOND)=665.597 E(ANGL)=243.225 | | E(DIHE)=2863.178 E(IMPR)=56.793 E(VDW )=1775.466 E(ELEC)=-26692.357 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=81.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21002.324 grad(E)=0.519 E(BOND)=665.884 E(ANGL)=243.202 | | E(DIHE)=2863.132 E(IMPR)=56.704 E(VDW )=1776.611 E(ELEC)=-26694.157 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=81.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21002.327 grad(E)=0.481 E(BOND)=665.855 E(ANGL)=243.198 | | E(DIHE)=2863.135 E(IMPR)=56.685 E(VDW )=1776.530 E(ELEC)=-26694.031 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=81.081 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21002.869 grad(E)=0.344 E(BOND)=666.155 E(ANGL)=243.194 | | E(DIHE)=2863.054 E(IMPR)=56.592 E(VDW )=1777.251 E(ELEC)=-26695.464 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=81.060 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21002.978 grad(E)=0.477 E(BOND)=666.443 E(ANGL)=243.240 | | E(DIHE)=2863.000 E(IMPR)=56.645 E(VDW )=1777.755 E(ELEC)=-26696.451 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=81.046 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21003.512 grad(E)=0.634 E(BOND)=666.726 E(ANGL)=243.291 | | E(DIHE)=2863.105 E(IMPR)=56.567 E(VDW )=1778.787 E(ELEC)=-26698.271 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=80.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21003.526 grad(E)=0.542 E(BOND)=666.666 E(ANGL)=243.270 | | E(DIHE)=2863.090 E(IMPR)=56.528 E(VDW )=1778.642 E(ELEC)=-26698.018 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=80.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21004.010 grad(E)=0.554 E(BOND)=666.512 E(ANGL)=243.177 | | E(DIHE)=2863.235 E(IMPR)=56.548 E(VDW )=1779.402 E(ELEC)=-26699.002 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=80.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21004.016 grad(E)=0.491 E(BOND)=666.517 E(ANGL)=243.179 | | E(DIHE)=2863.219 E(IMPR)=56.510 E(VDW )=1779.320 E(ELEC)=-26698.898 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=80.895 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21004.566 grad(E)=0.347 E(BOND)=666.236 E(ANGL)=243.045 | | E(DIHE)=2863.220 E(IMPR)=56.489 E(VDW )=1779.820 E(ELEC)=-26699.408 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=80.821 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21004.662 grad(E)=0.470 E(BOND)=666.135 E(ANGL)=243.008 | | E(DIHE)=2863.224 E(IMPR)=56.588 E(VDW )=1780.137 E(ELEC)=-26699.723 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=80.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21005.029 grad(E)=0.777 E(BOND)=666.319 E(ANGL)=242.863 | | E(DIHE)=2863.103 E(IMPR)=56.824 E(VDW )=1780.896 E(ELEC)=-26701.039 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=80.715 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21005.090 grad(E)=0.550 E(BOND)=666.237 E(ANGL)=242.880 | | E(DIHE)=2863.135 E(IMPR)=56.660 E(VDW )=1780.686 E(ELEC)=-26700.679 | | E(HARM)=0.000 E(CDIH)=5.260 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21005.570 grad(E)=0.392 E(BOND)=666.460 E(ANGL)=242.747 | | E(DIHE)=2863.030 E(IMPR)=56.662 E(VDW )=1781.188 E(ELEC)=-26701.709 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=80.725 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21005.576 grad(E)=0.439 E(BOND)=666.502 E(ANGL)=242.739 | | E(DIHE)=2863.017 E(IMPR)=56.695 E(VDW )=1781.256 E(ELEC)=-26701.846 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=80.725 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21006.028 grad(E)=0.326 E(BOND)=666.470 E(ANGL)=242.595 | | E(DIHE)=2862.966 E(IMPR)=56.669 E(VDW )=1781.558 E(ELEC)=-26702.308 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=80.748 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21006.172 grad(E)=0.477 E(BOND)=666.535 E(ANGL)=242.517 | | E(DIHE)=2862.919 E(IMPR)=56.754 E(VDW )=1781.855 E(ELEC)=-26702.751 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=80.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21006.353 grad(E)=0.884 E(BOND)=666.227 E(ANGL)=242.222 | | E(DIHE)=2862.935 E(IMPR)=56.998 E(VDW )=1782.403 E(ELEC)=-26703.134 | | E(HARM)=0.000 E(CDIH)=5.190 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21006.523 grad(E)=0.485 E(BOND)=666.315 E(ANGL)=242.318 | | E(DIHE)=2862.928 E(IMPR)=56.724 E(VDW )=1782.175 E(ELEC)=-26702.979 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=80.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21006.992 grad(E)=0.308 E(BOND)=666.013 E(ANGL)=242.096 | | E(DIHE)=2862.970 E(IMPR)=56.624 E(VDW )=1782.455 E(ELEC)=-26703.186 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=80.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21007.052 grad(E)=0.393 E(BOND)=665.923 E(ANGL)=242.020 | | E(DIHE)=2862.993 E(IMPR)=56.639 E(VDW )=1782.600 E(ELEC)=-26703.289 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=80.802 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21007.497 grad(E)=0.369 E(BOND)=666.020 E(ANGL)=242.186 | | E(DIHE)=2862.969 E(IMPR)=56.625 E(VDW )=1782.880 E(ELEC)=-26704.212 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=80.803 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21007.540 grad(E)=0.496 E(BOND)=666.104 E(ANGL)=242.283 | | E(DIHE)=2862.960 E(IMPR)=56.685 E(VDW )=1782.999 E(ELEC)=-26704.596 | | E(HARM)=0.000 E(CDIH)=5.222 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21007.796 grad(E)=0.698 E(BOND)=666.430 E(ANGL)=242.643 | | E(DIHE)=2862.931 E(IMPR)=56.819 E(VDW )=1783.381 E(ELEC)=-26705.981 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=80.805 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21007.870 grad(E)=0.445 E(BOND)=666.300 E(ANGL)=242.510 | | E(DIHE)=2862.940 E(IMPR)=56.668 E(VDW )=1783.256 E(ELEC)=-26705.537 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=80.805 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21008.243 grad(E)=0.304 E(BOND)=666.365 E(ANGL)=242.497 | | E(DIHE)=2862.954 E(IMPR)=56.640 E(VDW )=1783.441 E(ELEC)=-26706.114 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=80.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21008.320 grad(E)=0.409 E(BOND)=666.462 E(ANGL)=242.521 | | E(DIHE)=2862.965 E(IMPR)=56.717 E(VDW )=1783.577 E(ELEC)=-26706.524 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=80.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21008.755 grad(E)=0.368 E(BOND)=666.579 E(ANGL)=242.171 | | E(DIHE)=2863.022 E(IMPR)=56.680 E(VDW )=1783.786 E(ELEC)=-26706.945 | | E(HARM)=0.000 E(CDIH)=5.200 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21008.763 grad(E)=0.422 E(BOND)=666.615 E(ANGL)=242.126 | | E(DIHE)=2863.031 E(IMPR)=56.705 E(VDW )=1783.821 E(ELEC)=-26707.012 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=80.746 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21009.133 grad(E)=0.532 E(BOND)=666.831 E(ANGL)=241.853 | | E(DIHE)=2863.029 E(IMPR)=56.813 E(VDW )=1784.062 E(ELEC)=-26707.602 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=80.694 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21009.143 grad(E)=0.453 E(BOND)=666.787 E(ANGL)=241.882 | | E(DIHE)=2863.029 E(IMPR)=56.760 E(VDW )=1784.027 E(ELEC)=-26707.519 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=80.701 | | 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 771755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21009.571 grad(E)=0.367 E(BOND)=667.025 E(ANGL)=242.007 | | E(DIHE)=2862.952 E(IMPR)=56.709 E(VDW )=1784.259 E(ELEC)=-26708.329 | | E(HARM)=0.000 E(CDIH)=5.134 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21009.577 grad(E)=0.412 E(BOND)=667.073 E(ANGL)=242.035 | | E(DIHE)=2862.942 E(IMPR)=56.728 E(VDW )=1784.293 E(ELEC)=-26708.443 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=80.669 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21009.940 grad(E)=0.468 E(BOND)=667.108 E(ANGL)=242.229 | | E(DIHE)=2862.956 E(IMPR)=56.788 E(VDW )=1784.507 E(ELEC)=-26709.306 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=80.679 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21009.941 grad(E)=0.466 E(BOND)=667.108 E(ANGL)=242.228 | | E(DIHE)=2862.955 E(IMPR)=56.787 E(VDW )=1784.505 E(ELEC)=-26709.301 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=80.679 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.303 grad(E)=0.383 E(BOND)=667.051 E(ANGL)=242.322 | | E(DIHE)=2863.001 E(IMPR)=56.756 E(VDW )=1784.665 E(ELEC)=-26709.906 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=80.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21010.303 grad(E)=0.382 E(BOND)=667.051 E(ANGL)=242.322 | | E(DIHE)=2863.001 E(IMPR)=56.756 E(VDW )=1784.665 E(ELEC)=-26709.904 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=80.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.613 grad(E)=0.336 E(BOND)=666.877 E(ANGL)=242.129 | | E(DIHE)=2863.003 E(IMPR)=56.718 E(VDW )=1784.712 E(ELEC)=-26709.870 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=80.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21010.643 grad(E)=0.447 E(BOND)=666.829 E(ANGL)=242.065 | | E(DIHE)=2863.004 E(IMPR)=56.755 E(VDW )=1784.733 E(ELEC)=-26709.855 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=80.707 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.935 grad(E)=0.448 E(BOND)=666.570 E(ANGL)=241.827 | | E(DIHE)=2862.943 E(IMPR)=56.775 E(VDW )=1784.758 E(ELEC)=-26709.647 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=80.713 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21010.941 grad(E)=0.388 E(BOND)=666.594 E(ANGL)=241.851 | | E(DIHE)=2862.951 E(IMPR)=56.746 E(VDW )=1784.754 E(ELEC)=-26709.673 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.183 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.220 E(NOE)= 2.422 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.429 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.259 E(NOE)= 3.353 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.339 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.323 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.243 E(NOE)= 2.945 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.347 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.207 E(NOE)= 2.151 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.781 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.681 E(NOE)= 23.207 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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= 2.917 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.917 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.970 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.802 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.270 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.183 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.217 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.164 E(NOE)= 1.352 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.823 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.220 E(NOE)= 2.422 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.694 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.144 E(NOE)= 1.039 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.429 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.259 E(NOE)= 3.353 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.187 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.465 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.295 E(NOE)= 4.339 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 4.000 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.570 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.484 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.878 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.163 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.998 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.584 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.348 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.176 E(NOE)= 1.545 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.785 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.323 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.243 E(NOE)= 2.945 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.347 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.207 E(NOE)= 2.151 ========== 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= 3.241 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.141 E(NOE)= 0.990 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.331605E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.674 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.674267 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.396 1.458 -0.062 0.951 250.000 ( 39 C | 40 N ) 1.253 1.329 -0.076 1.436 250.000 ( 45 N | 45 CA ) 1.406 1.458 -0.052 0.686 250.000 ( 95 C | 96 N ) 1.278 1.329 -0.051 0.651 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.666 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186624E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 104.293 111.140 -6.846 3.570 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.989 109.283 -5.294 0.427 50.000 ( 31 HN | 31 N | 31 CA ) 113.649 119.237 -5.588 0.476 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.816 109.283 -5.467 0.455 50.000 ( 30 C | 31 N | 31 HN ) 125.292 119.249 6.043 0.556 50.000 ( 33 HA | 33 CA | 33 C ) 103.295 108.991 -5.696 0.494 50.000 ( 37 CB | 37 OG | 37 HG ) 104.248 109.497 -5.249 0.420 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.018 108.693 5.325 0.432 50.000 ( 40 N | 40 CA | 40 HA ) 102.544 108.051 -5.507 0.462 50.000 ( 40 N | 40 CA | 40 C ) 105.579 111.140 -5.561 2.355 250.000 ( 40 HA | 40 CA | 40 C ) 114.554 108.991 5.562 0.471 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.420 120.002 -5.581 0.474 50.000 ( 74 N | 74 CA | 74 C ) 104.967 111.140 -6.173 2.902 250.000 ( 74 CA | 74 CB | 74 CG ) 121.031 114.059 6.972 3.702 250.000 ( 97 HN | 97 N | 97 CA ) 113.598 119.237 -5.639 0.484 50.000 ( 100 N | 100 CA | 100 HA ) 99.218 108.051 -8.833 1.188 50.000 ( 100 HA | 100 CA | 100 C ) 115.518 108.991 6.527 0.649 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.239 109.283 -5.044 0.388 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.058 109.283 -7.225 0.795 50.000 ( 123 HN | 123 N | 123 CA ) 111.872 119.237 -7.364 0.826 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.176 109.283 -5.107 0.397 50.000 ( 122 C | 123 N | 123 HN ) 126.255 119.249 7.006 0.748 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.067 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06720 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.748 180.000 5.252 0.840 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -173.940 180.000 -6.060 1.119 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -173.659 180.000 -6.341 1.225 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.673 180.000 -5.327 0.865 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.864 180.000 5.136 0.804 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.569 180.000 -5.431 0.898 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.799 180.000 -6.201 1.171 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.469 180.000 6.531 1.299 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 173.447 180.000 6.553 1.308 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -171.787 180.000 -8.213 2.055 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.702 180.000 5.298 0.855 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.322 180.000 -5.678 0.982 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.407 180.000 6.593 1.324 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 173.675 180.000 6.325 1.219 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.175 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17456 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5767 SELRPN: 1960 atoms have been selected out of 5767 SELRPN: 1960 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11421 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21178.374 grad(E)=2.647 E(BOND)=666.594 E(ANGL)=128.996 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1784.754 E(ELEC)=-26709.673 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 2 ------ stepsize= 0.3912 ----------------------- | Etotal =3130.156 grad(E)=105.715 E(BOND)=10549.528 E(ANGL)=14452.091 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=2357.729 E(ELEC)=-27180.148 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21178.476 grad(E)=2.651 E(BOND)=667.210 E(ANGL)=129.484 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1784.661 E(ELEC)=-26710.786 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21178.644 grad(E)=2.648 E(BOND)=666.997 E(ANGL)=129.289 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1784.503 E(ELEC)=-26710.388 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-21178.762 grad(E)=2.654 E(BOND)=666.725 E(ANGL)=128.998 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1784.233 E(ELEC)=-26709.673 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21179.234 grad(E)=2.650 E(BOND)=666.488 E(ANGL)=128.932 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1784.011 E(ELEC)=-26709.619 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-21179.587 grad(E)=2.652 E(BOND)=666.374 E(ANGL)=128.871 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.710 E(ELEC)=-26709.497 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-21179.486 grad(E)=2.704 E(BOND)=669.481 E(ANGL)=131.441 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.360 E(ELEC)=-26714.722 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-21179.866 grad(E)=2.655 E(BOND)=667.656 E(ANGL)=129.907 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.525 E(ELEC)=-26711.909 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21180.008 grad(E)=2.652 E(BOND)=666.263 E(ANGL)=128.597 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.064 E(ELEC)=-26708.887 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-21180.053 grad(E)=2.647 E(BOND)=666.681 E(ANGL)=128.984 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.212 E(ELEC)=-26709.885 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21180.132 grad(E)=2.647 E(BOND)=666.611 E(ANGL)=128.955 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1783.113 E(ELEC)=-26709.767 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 13 ------ stepsize= 0.0035 ----------------------- | Etotal =-21180.641 grad(E)=2.650 E(BOND)=666.102 E(ANGL)=128.726 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1782.258 E(ELEC)=-26708.683 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 14 ------ stepsize= 0.0032 ----------------------- | Etotal =-21180.795 grad(E)=2.662 E(BOND)=665.816 E(ANGL)=128.557 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1781.527 E(ELEC)=-26707.650 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-21180.796 grad(E)=2.703 E(BOND)=668.701 E(ANGL)=131.310 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.280 E(ELEC)=-26712.042 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-21181.166 grad(E)=2.655 E(BOND)=667.150 E(ANGL)=129.727 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.867 E(ELEC)=-26709.866 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21181.370 grad(E)=2.646 E(BOND)=666.292 E(ANGL)=129.018 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.441 E(ELEC)=-26708.075 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21181.370 grad(E)=2.646 E(BOND)=666.322 E(ANGL)=129.045 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.459 E(ELEC)=-26708.151 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21181.436 grad(E)=2.646 E(BOND)=666.377 E(ANGL)=129.005 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.411 E(ELEC)=-26708.184 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-21181.770 grad(E)=2.655 E(BOND)=667.017 E(ANGL)=128.724 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1780.009 E(ELEC)=-26708.475 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21182.057 grad(E)=2.658 E(BOND)=668.743 E(ANGL)=129.578 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1779.676 E(ELEC)=-26711.010 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21182.066 grad(E)=2.653 E(BOND)=668.482 E(ANGL)=129.425 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1779.720 E(ELEC)=-26710.649 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-21182.380 grad(E)=2.648 E(BOND)=667.563 E(ANGL)=129.027 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1779.352 E(ELEC)=-26709.277 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21182.486 grad(E)=2.651 E(BOND)=666.742 E(ANGL)=128.683 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1779.013 E(ELEC)=-26707.879 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-21182.355 grad(E)=2.681 E(BOND)=666.962 E(ANGL)=130.134 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1778.595 E(ELEC)=-26709.002 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-21182.607 grad(E)=2.648 E(BOND)=666.768 E(ANGL)=129.172 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1778.837 E(ELEC)=-26708.340 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21182.707 grad(E)=2.646 E(BOND)=666.217 E(ANGL)=129.155 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1778.645 E(ELEC)=-26707.679 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21182.721 grad(E)=2.647 E(BOND)=665.944 E(ANGL)=129.158 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1778.541 E(ELEC)=-26707.319 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-21182.869 grad(E)=2.647 E(BOND)=665.757 E(ANGL)=129.113 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1778.199 E(ELEC)=-26706.893 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 30 ------ stepsize= 0.0047 ----------------------- | Etotal =-21183.385 grad(E)=2.656 E(BOND)=664.683 E(ANGL)=128.875 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1775.768 E(ELEC)=-26703.666 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 31 ------ stepsize= 0.0013 ----------------------- | Etotal =-21182.325 grad(E)=2.780 E(BOND)=669.054 E(ANGL)=132.146 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1773.611 E(ELEC)=-26708.092 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-21183.570 grad(E)=2.650 E(BOND)=665.767 E(ANGL)=129.473 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1775.144 E(ELEC)=-26704.910 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21183.679 grad(E)=2.647 E(BOND)=665.893 E(ANGL)=129.175 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1774.839 E(ELEC)=-26704.542 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21183.698 grad(E)=2.647 E(BOND)=666.008 E(ANGL)=129.001 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1774.654 E(ELEC)=-26704.315 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-21183.780 grad(E)=2.647 E(BOND)=666.366 E(ANGL)=128.985 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1774.452 E(ELEC)=-26704.538 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-21183.964 grad(E)=2.655 E(BOND)=668.294 E(ANGL)=128.951 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1773.461 E(ELEC)=-26705.625 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-21184.246 grad(E)=2.656 E(BOND)=668.145 E(ANGL)=128.540 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1772.416 E(ELEC)=-26704.302 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21184.247 grad(E)=2.658 E(BOND)=668.140 E(ANGL)=128.523 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1772.347 E(ELEC)=-26704.213 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21184.612 grad(E)=2.648 E(BOND)=667.286 E(ANGL)=128.820 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1771.442 E(ELEC)=-26703.116 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21184.644 grad(E)=2.648 E(BOND)=667.007 E(ANGL)=128.970 | | E(DIHE)=2862.951 E(IMPR)=2.168 E(VDW )=1771.096 E(ELEC)=-26702.673 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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 | ------------------------------------------------------------------------------- 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 5767 X-PLOR> vector do (refx=x) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 771934 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 =-23475.005 grad(E)=2.376 E(BOND)=667.007 E(ANGL)=128.970 | | E(DIHE)=572.590 E(IMPR)=2.168 E(VDW )=1771.096 E(ELEC)=-26702.673 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=80.712 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23484.175 grad(E)=2.022 E(BOND)=663.186 E(ANGL)=129.342 | | E(DIHE)=572.932 E(IMPR)=2.252 E(VDW )=1769.599 E(ELEC)=-26706.376 | | E(HARM)=0.010 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=80.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23505.453 grad(E)=2.410 E(BOND)=659.710 E(ANGL)=137.409 | | E(DIHE)=574.826 E(IMPR)=2.826 E(VDW )=1762.446 E(ELEC)=-26724.982 | | E(HARM)=0.351 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=79.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23536.681 grad(E)=1.795 E(BOND)=651.951 E(ANGL)=156.556 | | E(DIHE)=575.324 E(IMPR)=4.555 E(VDW )=1754.070 E(ELEC)=-26756.447 | | E(HARM)=1.554 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=73.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23536.713 grad(E)=1.857 E(BOND)=652.376 E(ANGL)=157.412 | | E(DIHE)=575.344 E(IMPR)=4.628 E(VDW )=1753.818 E(ELEC)=-26757.490 | | E(HARM)=1.612 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=73.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23561.288 grad(E)=1.517 E(BOND)=647.987 E(ANGL)=162.926 | | E(DIHE)=576.709 E(IMPR)=6.853 E(VDW )=1744.239 E(ELEC)=-26774.518 | | E(HARM)=2.986 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=69.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23564.825 grad(E)=2.086 E(BOND)=651.113 E(ANGL)=168.360 | | E(DIHE)=577.565 E(IMPR)=8.405 E(VDW )=1739.384 E(ELEC)=-26783.970 | | E(HARM)=4.063 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=66.903 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23577.533 grad(E)=2.475 E(BOND)=660.137 E(ANGL)=178.761 | | E(DIHE)=579.200 E(IMPR)=13.750 E(VDW )=1724.563 E(ELEC)=-26808.996 | | E(HARM)=7.983 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=61.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23583.191 grad(E)=1.466 E(BOND)=650.069 E(ANGL)=173.619 | | E(DIHE)=578.583 E(IMPR)=11.655 E(VDW )=1729.481 E(ELEC)=-26800.178 | | E(HARM)=6.367 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=63.487 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23595.730 grad(E)=1.146 E(BOND)=649.576 E(ANGL)=172.547 | | E(DIHE)=578.843 E(IMPR)=13.138 E(VDW )=1725.931 E(ELEC)=-26807.122 | | E(HARM)=7.462 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=61.877 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23597.873 grad(E)=1.584 E(BOND)=652.508 E(ANGL)=173.050 | | E(DIHE)=579.020 E(IMPR)=14.142 E(VDW )=1723.907 E(ELEC)=-26811.371 | | E(HARM)=8.256 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=60.926 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23608.450 grad(E)=1.640 E(BOND)=653.081 E(ANGL)=174.832 | | E(DIHE)=579.619 E(IMPR)=17.206 E(VDW )=1721.499 E(ELEC)=-26825.762 | | E(HARM)=10.763 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=58.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23609.298 grad(E)=1.252 E(BOND)=650.960 E(ANGL)=173.751 | | E(DIHE)=579.478 E(IMPR)=16.498 E(VDW )=1721.940 E(ELEC)=-26822.661 | | E(HARM)=10.155 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=58.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23618.862 grad(E)=1.031 E(BOND)=649.140 E(ANGL)=174.702 | | E(DIHE)=579.572 E(IMPR)=18.140 E(VDW )=1721.734 E(ELEC)=-26833.693 | | E(HARM)=11.654 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=58.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23620.126 grad(E)=1.384 E(BOND)=650.292 E(ANGL)=175.968 | | E(DIHE)=579.636 E(IMPR)=19.039 E(VDW )=1721.743 E(ELEC)=-26839.352 | | E(HARM)=12.524 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=58.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23629.516 grad(E)=1.286 E(BOND)=646.912 E(ANGL)=177.188 | | E(DIHE)=579.708 E(IMPR)=21.623 E(VDW )=1723.283 E(ELEC)=-26854.481 | | E(HARM)=15.393 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=58.470 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23629.684 grad(E)=1.129 E(BOND)=646.481 E(ANGL)=176.795 | | E(DIHE)=579.695 E(IMPR)=21.305 E(VDW )=1723.066 E(ELEC)=-26852.720 | | E(HARM)=15.025 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=58.417 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23637.974 grad(E)=0.916 E(BOND)=644.338 E(ANGL)=175.947 | | E(DIHE)=580.007 E(IMPR)=22.712 E(VDW )=1723.668 E(ELEC)=-26862.111 | | E(HARM)=16.924 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=58.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23638.897 grad(E)=1.226 E(BOND)=645.089 E(ANGL)=176.183 | | E(DIHE)=580.161 E(IMPR)=23.403 E(VDW )=1724.034 E(ELEC)=-26866.462 | | E(HARM)=17.893 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=58.676 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23645.902 grad(E)=1.377 E(BOND)=647.137 E(ANGL)=179.270 | | E(DIHE)=580.644 E(IMPR)=25.405 E(VDW )=1722.403 E(ELEC)=-26882.359 | | E(HARM)=21.386 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=58.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23646.305 grad(E)=1.103 E(BOND)=645.610 E(ANGL)=178.347 | | E(DIHE)=580.546 E(IMPR)=25.008 E(VDW )=1722.669 E(ELEC)=-26879.351 | | E(HARM)=20.676 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=58.405 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23653.846 grad(E)=0.879 E(BOND)=643.758 E(ANGL)=180.844 | | E(DIHE)=580.957 E(IMPR)=26.180 E(VDW )=1719.673 E(ELEC)=-26888.320 | | E(HARM)=23.153 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=58.061 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23654.387 grad(E)=1.116 E(BOND)=644.355 E(ANGL)=182.184 | | E(DIHE)=581.107 E(IMPR)=26.612 E(VDW )=1718.697 E(ELEC)=-26891.439 | | E(HARM)=24.086 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=57.957 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23661.261 grad(E)=1.248 E(BOND)=644.454 E(ANGL)=185.477 | | E(DIHE)=581.896 E(IMPR)=27.644 E(VDW )=1713.091 E(ELEC)=-26901.086 | | E(HARM)=27.553 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=57.674 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23661.405 grad(E)=1.088 E(BOND)=643.794 E(ANGL)=184.861 | | E(DIHE)=581.794 E(IMPR)=27.505 E(VDW )=1713.760 E(ELEC)=-26899.879 | | E(HARM)=27.087 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=57.703 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23667.905 grad(E)=0.994 E(BOND)=643.302 E(ANGL)=187.493 | | E(DIHE)=582.579 E(IMPR)=28.234 E(VDW )=1709.232 E(ELEC)=-26907.889 | | E(HARM)=30.193 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=57.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23667.911 grad(E)=0.965 E(BOND)=643.197 E(ANGL)=187.379 | | E(DIHE)=582.556 E(IMPR)=28.212 E(VDW )=1709.354 E(ELEC)=-26907.661 | | E(HARM)=30.099 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=57.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23673.250 grad(E)=0.863 E(BOND)=641.534 E(ANGL)=190.911 | | E(DIHE)=583.217 E(IMPR)=28.846 E(VDW )=1706.604 E(ELEC)=-26915.670 | | E(HARM)=32.734 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=57.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23673.256 grad(E)=0.891 E(BOND)=641.590 E(ANGL)=191.065 | | E(DIHE)=583.240 E(IMPR)=28.870 E(VDW )=1706.515 E(ELEC)=-26915.942 | | E(HARM)=32.828 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=57.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23677.233 grad(E)=0.936 E(BOND)=640.895 E(ANGL)=193.720 | | E(DIHE)=583.869 E(IMPR)=29.379 E(VDW )=1705.140 E(ELEC)=-26923.894 | | E(HARM)=35.133 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=57.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23677.289 grad(E)=0.837 E(BOND)=640.665 E(ANGL)=193.348 | | E(DIHE)=583.801 E(IMPR)=29.321 E(VDW )=1705.274 E(ELEC)=-26923.060 | | E(HARM)=34.880 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=57.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23681.341 grad(E)=0.719 E(BOND)=640.252 E(ANGL)=193.758 | | E(DIHE)=584.255 E(IMPR)=29.620 E(VDW )=1704.904 E(ELEC)=-26929.004 | | E(HARM)=36.572 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=56.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23681.429 grad(E)=0.822 E(BOND)=640.517 E(ANGL)=193.967 | | E(DIHE)=584.334 E(IMPR)=29.677 E(VDW )=1704.857 E(ELEC)=-26930.004 | | E(HARM)=36.874 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=56.789 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23685.033 grad(E)=0.896 E(BOND)=641.293 E(ANGL)=194.086 | | E(DIHE)=584.847 E(IMPR)=29.993 E(VDW )=1704.522 E(ELEC)=-26936.770 | | E(HARM)=38.785 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=56.642 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-23685.079 grad(E)=0.803 E(BOND)=640.955 E(ANGL)=193.993 | | E(DIHE)=584.794 E(IMPR)=29.957 E(VDW )=1704.545 E(ELEC)=-26936.092 | | E(HARM)=38.583 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=56.654 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23688.858 grad(E)=0.647 E(BOND)=640.422 E(ANGL)=194.836 | | E(DIHE)=585.281 E(IMPR)=30.418 E(VDW )=1704.316 E(ELEC)=-26942.131 | | E(HARM)=40.274 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=56.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23688.886 grad(E)=0.703 E(BOND)=640.576 E(ANGL)=194.986 | | E(DIHE)=585.329 E(IMPR)=30.466 E(VDW )=1704.303 E(ELEC)=-26942.705 | | E(HARM)=40.445 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=56.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23691.966 grad(E)=0.720 E(BOND)=639.700 E(ANGL)=195.876 | | E(DIHE)=585.778 E(IMPR)=31.012 E(VDW )=1703.866 E(ELEC)=-26947.079 | | E(HARM)=41.902 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=55.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23691.975 grad(E)=0.760 E(BOND)=639.761 E(ANGL)=195.960 | | E(DIHE)=585.804 E(IMPR)=31.045 E(VDW )=1703.845 E(ELEC)=-26947.328 | | E(HARM)=41.990 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=55.432 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23695.191 grad(E)=0.658 E(BOND)=638.743 E(ANGL)=195.880 | | E(DIHE)=586.387 E(IMPR)=31.599 E(VDW )=1702.816 E(ELEC)=-26950.582 | | E(HARM)=43.460 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=54.952 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23738.651 grad(E)=0.707 E(BOND)=638.743 E(ANGL)=195.880 | | E(DIHE)=586.387 E(IMPR)=31.599 E(VDW )=1702.816 E(ELEC)=-26950.582 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=54.952 | | 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= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-23734.296 grad(E)=2.103 E(BOND)=644.624 E(ANGL)=199.059 | | E(DIHE)=586.635 E(IMPR)=32.471 E(VDW )=1700.621 E(ELEC)=-26955.059 | | E(HARM)=0.086 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=54.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23740.359 grad(E)=0.601 E(BOND)=638.356 E(ANGL)=196.568 | | E(DIHE)=586.466 E(IMPR)=31.891 E(VDW )=1702.045 E(ELEC)=-26952.114 | | E(HARM)=0.010 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=54.958 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23742.159 grad(E)=0.418 E(BOND)=638.391 E(ANGL)=197.171 | | E(DIHE)=586.507 E(IMPR)=32.359 E(VDW )=1701.243 E(ELEC)=-26954.327 | | E(HARM)=0.037 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=54.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-23742.630 grad(E)=0.581 E(BOND)=638.965 E(ANGL)=197.938 | | E(DIHE)=586.545 E(IMPR)=32.758 E(VDW )=1700.590 E(ELEC)=-26956.178 | | E(HARM)=0.080 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=55.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23744.929 grad(E)=0.649 E(BOND)=638.904 E(ANGL)=200.156 | | E(DIHE)=586.833 E(IMPR)=33.970 E(VDW )=1699.285 E(ELEC)=-26960.664 | | E(HARM)=0.228 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=54.944 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-23744.946 grad(E)=0.705 E(BOND)=639.010 E(ANGL)=200.405 | | E(DIHE)=586.861 E(IMPR)=34.085 E(VDW )=1699.170 E(ELEC)=-26961.081 | | E(HARM)=0.247 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=54.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-23747.895 grad(E)=0.526 E(BOND)=637.960 E(ANGL)=204.520 | | E(DIHE)=587.225 E(IMPR)=35.633 E(VDW )=1697.180 E(ELEC)=-26967.241 | | E(HARM)=0.544 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=54.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-23748.126 grad(E)=0.662 E(BOND)=638.035 E(ANGL)=206.266 | | E(DIHE)=587.363 E(IMPR)=36.220 E(VDW )=1696.485 E(ELEC)=-26969.513 | | E(HARM)=0.693 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=54.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23750.682 grad(E)=0.715 E(BOND)=638.369 E(ANGL)=210.992 | | E(DIHE)=587.818 E(IMPR)=38.242 E(VDW )=1694.410 E(ELEC)=-26978.152 | | E(HARM)=1.308 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-23750.702 grad(E)=0.655 E(BOND)=638.191 E(ANGL)=210.565 | | E(DIHE)=587.780 E(IMPR)=38.074 E(VDW )=1694.570 E(ELEC)=-26977.451 | | E(HARM)=1.249 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=54.864 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23753.282 grad(E)=0.598 E(BOND)=638.444 E(ANGL)=212.890 | | E(DIHE)=588.144 E(IMPR)=39.744 E(VDW )=1693.735 E(ELEC)=-26984.201 | | E(HARM)=1.980 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=54.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-23753.284 grad(E)=0.615 E(BOND)=638.493 E(ANGL)=212.972 | | E(DIHE)=588.154 E(IMPR)=39.793 E(VDW )=1693.713 E(ELEC)=-26984.396 | | E(HARM)=2.004 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=54.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-23755.777 grad(E)=0.614 E(BOND)=639.338 E(ANGL)=214.111 | | E(DIHE)=588.570 E(IMPR)=41.039 E(VDW )=1693.776 E(ELEC)=-26990.787 | | E(HARM)=2.837 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=53.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-23755.802 grad(E)=0.678 E(BOND)=639.581 E(ANGL)=214.289 | | E(DIHE)=588.617 E(IMPR)=41.180 E(VDW )=1693.791 E(ELEC)=-26991.494 | | E(HARM)=2.941 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=53.823 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23758.508 grad(E)=0.606 E(BOND)=639.483 E(ANGL)=215.424 | | E(DIHE)=588.904 E(IMPR)=42.361 E(VDW )=1694.684 E(ELEC)=-26998.399 | | E(HARM)=4.085 E(CDIH)=1.360 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23758.522 grad(E)=0.651 E(BOND)=639.591 E(ANGL)=215.558 | | E(DIHE)=588.927 E(IMPR)=42.454 E(VDW )=1694.760 E(ELEC)=-26998.937 | | E(HARM)=4.185 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=53.574 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23761.153 grad(E)=0.682 E(BOND)=639.420 E(ANGL)=216.130 | | E(DIHE)=589.377 E(IMPR)=43.375 E(VDW )=1695.817 E(ELEC)=-27005.677 | | E(HARM)=5.536 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=53.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-23761.160 grad(E)=0.718 E(BOND)=639.491 E(ANGL)=216.186 | | E(DIHE)=589.402 E(IMPR)=43.425 E(VDW )=1695.878 E(ELEC)=-27006.035 | | E(HARM)=5.615 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=53.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-23764.084 grad(E)=0.615 E(BOND)=639.324 E(ANGL)=216.813 | | E(DIHE)=590.009 E(IMPR)=44.236 E(VDW )=1696.575 E(ELEC)=-27013.252 | | E(HARM)=7.251 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=53.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23764.116 grad(E)=0.681 E(BOND)=639.471 E(ANGL)=216.945 | | E(DIHE)=590.080 E(IMPR)=44.334 E(VDW )=1696.665 E(ELEC)=-27014.088 | | E(HARM)=7.459 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=53.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23767.229 grad(E)=0.630 E(BOND)=638.557 E(ANGL)=217.678 | | E(DIHE)=590.573 E(IMPR)=44.757 E(VDW )=1696.657 E(ELEC)=-27019.605 | | E(HARM)=9.309 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=53.265 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-23767.323 grad(E)=0.747 E(BOND)=638.695 E(ANGL)=217.940 | | E(DIHE)=590.677 E(IMPR)=44.852 E(VDW )=1696.674 E(ELEC)=-27020.757 | | E(HARM)=9.730 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=53.256 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23770.318 grad(E)=0.719 E(BOND)=638.834 E(ANGL)=219.626 | | E(DIHE)=591.560 E(IMPR)=45.201 E(VDW )=1695.558 E(ELEC)=-27027.782 | | E(HARM)=12.328 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=53.049 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23770.331 grad(E)=0.678 E(BOND)=638.720 E(ANGL)=219.488 | | E(DIHE)=591.506 E(IMPR)=45.178 E(VDW )=1695.617 E(ELEC)=-27027.366 | | E(HARM)=12.162 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=53.060 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23772.716 grad(E)=0.585 E(BOND)=639.405 E(ANGL)=220.280 | | E(DIHE)=592.228 E(IMPR)=45.423 E(VDW )=1694.092 E(ELEC)=-27032.513 | | E(HARM)=14.282 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=52.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23772.720 grad(E)=0.563 E(BOND)=639.323 E(ANGL)=220.232 | | E(DIHE)=592.201 E(IMPR)=45.413 E(VDW )=1694.145 E(ELEC)=-27032.324 | | E(HARM)=14.200 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=52.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23774.396 grad(E)=0.445 E(BOND)=638.504 E(ANGL)=221.088 | | E(DIHE)=592.590 E(IMPR)=45.561 E(VDW )=1692.755 E(ELEC)=-27034.614 | | E(HARM)=15.619 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=52.839 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23774.396 grad(E)=0.452 E(BOND)=638.508 E(ANGL)=221.107 | | E(DIHE)=592.596 E(IMPR)=45.563 E(VDW )=1692.734 E(ELEC)=-27034.650 | | E(HARM)=15.642 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23775.482 grad(E)=0.450 E(BOND)=638.058 E(ANGL)=221.840 | | E(DIHE)=592.909 E(IMPR)=45.652 E(VDW )=1691.554 E(ELEC)=-27036.492 | | E(HARM)=16.502 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=52.997 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23775.482 grad(E)=0.452 E(BOND)=638.059 E(ANGL)=221.843 | | E(DIHE)=592.910 E(IMPR)=45.653 E(VDW )=1691.551 E(ELEC)=-27036.498 | | E(HARM)=16.505 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=52.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23776.682 grad(E)=0.367 E(BOND)=637.999 E(ANGL)=223.173 | | E(DIHE)=593.082 E(IMPR)=45.699 E(VDW )=1690.327 E(ELEC)=-27038.638 | | E(HARM)=17.267 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=53.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23776.696 grad(E)=0.408 E(BOND)=638.061 E(ANGL)=223.362 | | E(DIHE)=593.102 E(IMPR)=45.706 E(VDW )=1690.185 E(ELEC)=-27038.892 | | E(HARM)=17.362 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=53.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23777.600 grad(E)=0.439 E(BOND)=637.415 E(ANGL)=224.119 | | E(DIHE)=593.251 E(IMPR)=45.879 E(VDW )=1689.258 E(ELEC)=-27040.413 | | E(HARM)=17.966 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=53.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-23777.606 grad(E)=0.405 E(BOND)=637.415 E(ANGL)=224.048 | | E(DIHE)=593.239 E(IMPR)=45.865 E(VDW )=1689.325 E(ELEC)=-27040.298 | | E(HARM)=17.919 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=53.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23778.612 grad(E)=0.345 E(BOND)=636.877 E(ANGL)=224.138 | | E(DIHE)=593.342 E(IMPR)=46.057 E(VDW )=1688.906 E(ELEC)=-27041.307 | | E(HARM)=18.368 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=53.749 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23778.625 grad(E)=0.386 E(BOND)=636.872 E(ANGL)=224.179 | | E(DIHE)=593.357 E(IMPR)=46.084 E(VDW )=1688.854 E(ELEC)=-27041.440 | | E(HARM)=18.431 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=53.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23779.410 grad(E)=0.425 E(BOND)=637.747 E(ANGL)=222.882 | | E(DIHE)=593.515 E(IMPR)=46.480 E(VDW )=1688.656 E(ELEC)=-27042.651 | | E(HARM)=18.818 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=53.727 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23779.429 grad(E)=0.366 E(BOND)=637.558 E(ANGL)=223.027 | | E(DIHE)=593.494 E(IMPR)=46.425 E(VDW )=1688.678 E(ELEC)=-27042.490 | | E(HARM)=18.763 E(CDIH)=1.384 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23780.146 grad(E)=0.322 E(BOND)=638.437 E(ANGL)=221.845 | | E(DIHE)=593.584 E(IMPR)=46.716 E(VDW )=1688.561 E(ELEC)=-27043.337 | | E(HARM)=19.005 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=53.660 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26006 13.48338 16.38511 velocity [A/ps] : 0.01504 -0.01192 -0.01235 ang. mom. [amu A/ps] : 86397.19778 -72099.42688 26875.35622 kin. ener. [Kcal/mol] : 0.17941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26006 13.48338 16.38511 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22062.187 E(kin)=1736.963 temperature=101.044 | | Etotal =-23799.151 grad(E)=0.361 E(BOND)=638.437 E(ANGL)=221.845 | | E(DIHE)=593.584 E(IMPR)=46.716 E(VDW )=1688.561 E(ELEC)=-27043.337 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=53.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20056.730 E(kin)=1427.189 temperature=83.023 | | Etotal =-21483.919 grad(E)=16.518 E(BOND)=1287.534 E(ANGL)=678.745 | | E(DIHE)=611.780 E(IMPR)=74.481 E(VDW )=1677.546 E(ELEC)=-26293.494 | | E(HARM)=419.902 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=55.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20896.782 E(kin)=1391.361 temperature=80.939 | | Etotal =-22288.143 grad(E)=12.996 E(BOND)=975.886 E(ANGL)=524.417 | | E(DIHE)=602.744 E(IMPR)=60.955 E(VDW )=1728.947 E(ELEC)=-26602.247 | | E(HARM)=358.879 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=58.263 | | 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)=645.851 E(kin)=176.190 temperature=10.249 | | Etotal =565.794 grad(E)=2.550 E(BOND)=105.346 E(ANGL)=104.676 | | E(DIHE)=4.924 E(IMPR)=7.039 E(VDW )=36.465 E(ELEC)=290.202 | | E(HARM)=147.644 E(CDIH)=1.358 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 | ------------------------------------------------------------------------------- NBONDS: found 772149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20362.300 E(kin)=1743.254 temperature=101.410 | | Etotal =-22105.553 grad(E)=15.397 E(BOND)=990.836 E(ANGL)=634.024 | | E(DIHE)=626.300 E(IMPR)=65.473 E(VDW )=1782.016 E(ELEC)=-26641.832 | | E(HARM)=382.058 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=52.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20134.853 E(kin)=1781.689 temperature=103.646 | | Etotal =-21916.541 grad(E)=14.774 E(BOND)=1046.887 E(ANGL)=617.825 | | E(DIHE)=622.289 E(IMPR)=76.021 E(VDW )=1722.457 E(ELEC)=-26474.347 | | E(HARM)=412.354 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=55.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.554 E(kin)=144.955 temperature=8.432 | | Etotal =208.917 grad(E)=1.810 E(BOND)=102.645 E(ANGL)=79.520 | | E(DIHE)=3.694 E(IMPR)=4.463 E(VDW )=26.856 E(ELEC)=131.637 | | E(HARM)=22.719 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20515.817 E(kin)=1586.525 temperature=92.292 | | Etotal =-22102.342 grad(E)=13.885 E(BOND)=1011.386 E(ANGL)=571.121 | | E(DIHE)=612.517 E(IMPR)=68.488 E(VDW )=1725.702 E(ELEC)=-26538.297 | | E(HARM)=385.617 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=56.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=602.624 E(kin)=253.212 temperature=14.730 | | Etotal =465.195 grad(E)=2.383 E(BOND)=109.896 E(ANGL)=104.027 | | E(DIHE)=10.698 E(IMPR)=9.565 E(VDW )=32.187 E(ELEC)=234.227 | | E(HARM)=108.960 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20226.089 E(kin)=1748.317 temperature=101.704 | | Etotal =-21974.406 grad(E)=14.172 E(BOND)=1010.204 E(ANGL)=593.361 | | E(DIHE)=622.158 E(IMPR)=67.222 E(VDW )=1738.073 E(ELEC)=-26466.630 | | E(HARM)=400.256 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=57.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20292.745 E(kin)=1696.526 temperature=98.692 | | Etotal =-21989.272 grad(E)=14.443 E(BOND)=1036.024 E(ANGL)=590.415 | | E(DIHE)=625.617 E(IMPR)=63.653 E(VDW )=1776.133 E(ELEC)=-26537.064 | | E(HARM)=394.476 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=56.882 | | 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)=48.382 E(kin)=100.798 temperature=5.864 | | Etotal =105.415 grad(E)=1.333 E(BOND)=79.646 E(ANGL)=47.031 | | E(DIHE)=2.210 E(IMPR)=1.349 E(VDW )=20.134 E(ELEC)=54.798 | | E(HARM)=6.870 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20441.460 E(kin)=1623.192 temperature=94.425 | | Etotal =-22064.652 grad(E)=14.071 E(BOND)=1019.599 E(ANGL)=577.553 | | E(DIHE)=616.883 E(IMPR)=66.876 E(VDW )=1742.512 E(ELEC)=-26537.886 | | E(HARM)=388.570 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=56.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=503.927 E(kin)=220.952 temperature=12.853 | | Etotal =388.350 grad(E)=2.109 E(BOND)=101.493 E(ANGL)=89.635 | | E(DIHE)=10.773 E(IMPR)=8.173 E(VDW )=37.296 E(ELEC)=193.845 | | E(HARM)=89.152 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20352.124 E(kin)=1709.696 temperature=99.458 | | Etotal =-22061.820 grad(E)=14.348 E(BOND)=1022.059 E(ANGL)=610.843 | | E(DIHE)=610.578 E(IMPR)=62.892 E(VDW )=1731.098 E(ELEC)=-26564.932 | | E(HARM)=396.006 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=62.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20286.984 E(kin)=1740.991 temperature=101.278 | | Etotal =-22027.976 grad(E)=14.448 E(BOND)=1015.310 E(ANGL)=591.955 | | E(DIHE)=616.442 E(IMPR)=68.686 E(VDW )=1726.835 E(ELEC)=-26513.992 | | E(HARM)=400.538 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=61.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.362 E(kin)=68.489 temperature=3.984 | | Etotal =69.455 grad(E)=0.693 E(BOND)=73.623 E(ANGL)=24.496 | | E(DIHE)=3.968 E(IMPR)=2.050 E(VDW )=7.104 E(ELEC)=42.097 | | E(HARM)=5.893 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=1.253 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20402.841 E(kin)=1652.642 temperature=96.139 | | Etotal =-22055.483 grad(E)=14.165 E(BOND)=1018.527 E(ANGL)=581.153 | | E(DIHE)=616.773 E(IMPR)=67.329 E(VDW )=1738.593 E(ELEC)=-26531.912 | | E(HARM)=391.562 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=58.054 | | 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 200 steps ----------------------- | E(kin)+E(total)=441.754 E(kin)=200.971 temperature=11.691 | | Etotal =338.482 grad(E)=1.866 E(BOND)=95.311 E(ANGL)=78.833 | | E(DIHE)=9.541 E(IMPR)=7.194 E(VDW )=33.195 E(ELEC)=169.506 | | E(HARM)=77.438 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=2.997 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26007 13.48049 16.38496 velocity [A/ps] : -0.01623 0.01173 0.00660 ang. mom. [amu A/ps] : -15368.74648 -26332.05216 -68574.91818 kin. ener. [Kcal/mol] : 0.15320 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26007 13.48049 16.38496 velocity [A/ps] : -0.03407 -0.02454 -0.00458 ang. mom. [amu A/ps] : -77222.46083 60293.92366 -11075.53880 kin. ener. [Kcal/mol] : 0.61469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26007 13.48049 16.38496 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18974.668 E(kin)=3483.158 temperature=202.625 | | Etotal =-22457.827 grad(E)=13.991 E(BOND)=1022.059 E(ANGL)=610.843 | | E(DIHE)=610.578 E(IMPR)=62.892 E(VDW )=1731.098 E(ELEC)=-26564.932 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=62.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16458.826 E(kin)=3189.225 temperature=185.526 | | Etotal =-19648.051 grad(E)=23.007 E(BOND)=1787.721 E(ANGL)=1051.530 | | E(DIHE)=622.800 E(IMPR)=79.166 E(VDW )=1703.496 E(ELEC)=-25780.194 | | E(HARM)=807.037 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=72.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17498.656 E(kin)=3022.795 temperature=175.844 | | Etotal =-20521.451 grad(E)=20.401 E(BOND)=1475.637 E(ANGL)=906.611 | | E(DIHE)=618.017 E(IMPR)=71.379 E(VDW )=1762.903 E(ELEC)=-26108.173 | | E(HARM)=679.748 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=66.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=825.632 E(kin)=212.012 temperature=12.333 | | Etotal =713.707 grad(E)=1.780 E(BOND)=128.917 E(ANGL)=104.046 | | E(DIHE)=4.275 E(IMPR)=5.394 E(VDW )=67.058 E(ELEC)=316.637 | | E(HARM)=269.308 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16743.270 E(kin)=3506.612 temperature=203.989 | | Etotal =-20249.881 grad(E)=22.323 E(BOND)=1572.820 E(ANGL)=1025.660 | | E(DIHE)=636.834 E(IMPR)=80.321 E(VDW )=1839.476 E(ELEC)=-26203.283 | | E(HARM)=729.777 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=64.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16541.196 E(kin)=3494.652 temperature=203.293 | | Etotal =-20035.848 grad(E)=22.026 E(BOND)=1606.757 E(ANGL)=999.390 | | E(DIHE)=631.963 E(IMPR)=81.263 E(VDW )=1763.600 E(ELEC)=-25940.173 | | E(HARM)=752.534 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=62.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.908 E(kin)=118.776 temperature=6.910 | | Etotal =180.502 grad(E)=0.959 E(BOND)=95.570 E(ANGL)=64.076 | | E(DIHE)=3.999 E(IMPR)=1.433 E(VDW )=40.893 E(ELEC)=140.811 | | E(HARM)=15.153 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=3.068 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17019.926 E(kin)=3258.723 temperature=189.569 | | Etotal =-20278.649 grad(E)=21.214 E(BOND)=1541.197 E(ANGL)=953.000 | | E(DIHE)=624.990 E(IMPR)=76.321 E(VDW )=1763.251 E(ELEC)=-26024.173 | | E(HARM)=716.141 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=64.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=759.980 E(kin)=291.874 temperature=16.979 | | Etotal =574.397 grad(E)=1.644 E(BOND)=131.052 E(ANGL)=98.069 | | E(DIHE)=8.109 E(IMPR)=6.324 E(VDW )=55.539 E(ELEC)=259.035 | | E(HARM)=194.172 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=4.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16582.214 E(kin)=3418.327 temperature=198.853 | | Etotal =-20000.541 grad(E)=22.168 E(BOND)=1632.827 E(ANGL)=1007.386 | | E(DIHE)=631.212 E(IMPR)=79.624 E(VDW )=1740.067 E(ELEC)=-25915.205 | | E(HARM)=755.102 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=62.759 | | 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)=-16704.264 E(kin)=3408.598 temperature=198.287 | | Etotal =-20112.862 grad(E)=21.755 E(BOND)=1588.704 E(ANGL)=995.684 | | E(DIHE)=633.712 E(IMPR)=80.134 E(VDW )=1779.696 E(ELEC)=-26025.165 | | E(HARM)=764.837 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=62.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.016 E(kin)=98.940 temperature=5.756 | | Etotal =129.925 grad(E)=0.931 E(BOND)=83.129 E(ANGL)=48.905 | | E(DIHE)=1.588 E(IMPR)=1.042 E(VDW )=23.263 E(ELEC)=76.531 | | E(HARM)=24.119 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=0.993 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16914.705 E(kin)=3308.682 temperature=192.475 | | Etotal =-20223.387 grad(E)=21.394 E(BOND)=1557.033 E(ANGL)=967.228 | | E(DIHE)=627.897 E(IMPR)=77.592 E(VDW )=1768.733 E(ELEC)=-26024.504 | | E(HARM)=732.373 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=63.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=639.661 E(kin)=255.046 temperature=14.837 | | Etotal =481.341 grad(E)=1.469 E(BOND)=119.394 E(ANGL)=87.257 | | E(DIHE)=7.847 E(IMPR)=5.500 E(VDW )=47.926 E(ELEC)=216.068 | | E(HARM)=160.798 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16840.815 E(kin)=3658.566 temperature=212.829 | | Etotal =-20499.381 grad(E)=20.292 E(BOND)=1459.140 E(ANGL)=901.246 | | E(DIHE)=620.663 E(IMPR)=76.836 E(VDW )=1812.422 E(ELEC)=-26157.235 | | E(HARM)=722.805 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=56.207 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16656.233 E(kin)=3487.022 temperature=202.849 | | Etotal =-20143.256 grad(E)=21.795 E(BOND)=1585.445 E(ANGL)=985.751 | | E(DIHE)=626.776 E(IMPR)=78.400 E(VDW )=1796.093 E(ELEC)=-26040.088 | | E(HARM)=753.140 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=64.822 | | 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)=77.380 E(kin)=85.479 temperature=4.973 | | Etotal =135.205 grad(E)=0.694 E(BOND)=76.768 E(ANGL)=41.262 | | E(DIHE)=2.916 E(IMPR)=1.501 E(VDW )=26.301 E(ELEC)=107.460 | | E(HARM)=12.402 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.849 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16850.087 E(kin)=3353.267 temperature=195.069 | | Etotal =-20203.354 grad(E)=21.494 E(BOND)=1564.136 E(ANGL)=971.859 | | E(DIHE)=627.617 E(IMPR)=77.794 E(VDW )=1775.573 E(ELEC)=-26028.400 | | E(HARM)=737.565 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=64.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=566.479 E(kin)=237.858 temperature=13.837 | | Etotal =423.723 grad(E)=1.330 E(BOND)=110.977 E(ANGL)=78.742 | | E(DIHE)=6.968 E(IMPR)=4.835 E(VDW )=45.121 E(ELEC)=194.799 | | E(HARM)=139.683 E(CDIH)=1.711 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.25780 13.48046 16.38229 velocity [A/ps] : 0.00612 -0.00140 -0.02859 ang. mom. [amu A/ps] : 18110.76347 -7288.04857 -16643.20614 kin. ener. [Kcal/mol] : 0.29525 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.25780 13.48046 16.38229 velocity [A/ps] : -0.01882 -0.00339 -0.00268 ang. mom. [amu A/ps] :-133612.81699-194916.44753 12986.37991 kin. ener. [Kcal/mol] : 0.12847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.25780 13.48046 16.38229 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15987.945 E(kin)=5234.241 temperature=304.490 | | Etotal =-21222.186 grad(E)=19.823 E(BOND)=1459.140 E(ANGL)=901.246 | | E(DIHE)=620.663 E(IMPR)=76.836 E(VDW )=1812.422 E(ELEC)=-26157.235 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=56.207 | | 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 771665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12800.387 E(kin)=4922.812 temperature=286.373 | | Etotal =-17723.199 grad(E)=27.919 E(BOND)=2314.320 E(ANGL)=1479.335 | | E(DIHE)=640.640 E(IMPR)=93.091 E(VDW )=1710.151 E(ELEC)=-25225.407 | | E(HARM)=1202.159 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=55.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14134.109 E(kin)=4630.988 temperature=269.397 | | Etotal =-18765.097 grad(E)=25.564 E(BOND)=1972.809 E(ANGL)=1299.917 | | E(DIHE)=630.718 E(IMPR)=84.488 E(VDW )=1832.748 E(ELEC)=-25665.204 | | E(HARM)=1003.194 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=67.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1059.374 E(kin)=270.635 temperature=15.744 | | Etotal =924.607 grad(E)=1.767 E(BOND)=154.091 E(ANGL)=136.949 | | E(DIHE)=4.404 E(IMPR)=7.496 E(VDW )=90.912 E(ELEC)=381.110 | | E(HARM)=396.457 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=8.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13083.416 E(kin)=5198.017 temperature=302.383 | | Etotal =-18281.433 grad(E)=27.901 E(BOND)=2151.335 E(ANGL)=1477.542 | | E(DIHE)=652.990 E(IMPR)=97.858 E(VDW )=1863.085 E(ELEC)=-25693.016 | | E(HARM)=1099.013 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=64.322 | | 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)=-12849.482 E(kin)=5213.248 temperature=303.269 | | Etotal =-18062.729 grad(E)=27.302 E(BOND)=2151.122 E(ANGL)=1425.449 | | E(DIHE)=645.922 E(IMPR)=94.940 E(VDW )=1757.455 E(ELEC)=-25339.445 | | E(HARM)=1127.128 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=65.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.281 E(kin)=131.436 temperature=7.646 | | Etotal =196.641 grad(E)=1.010 E(BOND)=99.689 E(ANGL)=78.502 | | E(DIHE)=3.054 E(IMPR)=3.752 E(VDW )=49.874 E(ELEC)=175.878 | | E(HARM)=34.333 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=4.975 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13491.795 E(kin)=4922.118 temperature=286.333 | | Etotal =-18413.913 grad(E)=26.433 E(BOND)=2061.965 E(ANGL)=1362.683 | | E(DIHE)=638.320 E(IMPR)=89.714 E(VDW )=1795.101 E(ELEC)=-25502.324 | | E(HARM)=1065.161 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=66.535 | | 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)=990.302 E(kin)=360.578 temperature=20.976 | | Etotal =755.058 grad(E)=1.681 E(BOND)=157.448 E(ANGL)=128.056 | | E(DIHE)=8.494 E(IMPR)=7.902 E(VDW )=82.423 E(ELEC)=338.554 | | E(HARM)=288.129 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12994.462 E(kin)=5074.185 temperature=295.179 | | Etotal =-18068.647 grad(E)=27.499 E(BOND)=2168.415 E(ANGL)=1443.449 | | E(DIHE)=655.998 E(IMPR)=98.718 E(VDW )=1889.126 E(ELEC)=-25515.710 | | E(HARM)=1104.619 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=76.319 | | 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)=-13082.481 E(kin)=5137.641 temperature=298.870 | | Etotal =-18220.122 grad(E)=27.031 E(BOND)=2121.683 E(ANGL)=1405.713 | | E(DIHE)=655.914 E(IMPR)=95.242 E(VDW )=1884.281 E(ELEC)=-25567.827 | | E(HARM)=1110.690 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=65.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.123 E(kin)=102.565 temperature=5.966 | | Etotal =119.828 grad(E)=0.833 E(BOND)=91.811 E(ANGL)=65.398 | | E(DIHE)=1.811 E(IMPR)=1.699 E(VDW )=20.870 E(ELEC)=64.968 | | E(HARM)=22.880 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=4.638 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13355.357 E(kin)=4993.959 temperature=290.512 | | Etotal =-18349.316 grad(E)=26.632 E(BOND)=2081.871 E(ANGL)=1377.026 | | E(DIHE)=644.185 E(IMPR)=91.557 E(VDW )=1824.828 E(ELEC)=-25524.158 | | E(HARM)=1080.337 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=66.058 | | 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 150 steps ----------------------- | E(kin)+E(total)=831.869 E(kin)=317.027 temperature=18.442 | | Etotal =627.062 grad(E)=1.482 E(BOND)=141.876 E(ANGL)=113.001 | | E(DIHE)=10.862 E(IMPR)=7.027 E(VDW )=80.259 E(ELEC)=280.665 | | E(HARM)=236.603 E(CDIH)=2.217 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 771686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13132.459 E(kin)=5461.914 temperature=317.734 | | Etotal =-18594.374 grad(E)=25.270 E(BOND)=1924.813 E(ANGL)=1325.512 | | E(DIHE)=650.447 E(IMPR)=92.741 E(VDW )=1819.151 E(ELEC)=-25526.686 | | E(HARM)=1048.279 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=64.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13029.068 E(kin)=5188.126 temperature=301.807 | | Etotal =-18217.194 grad(E)=27.044 E(BOND)=2114.202 E(ANGL)=1407.330 | | E(DIHE)=653.236 E(IMPR)=92.306 E(VDW )=1802.999 E(ELEC)=-25472.433 | | E(HARM)=1103.489 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=72.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.000 E(kin)=92.240 temperature=5.366 | | Etotal =110.820 grad(E)=0.811 E(BOND)=96.937 E(ANGL)=52.329 | | E(DIHE)=3.866 E(IMPR)=3.573 E(VDW )=40.629 E(ELEC)=76.420 | | E(HARM)=22.903 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13273.785 E(kin)=5042.500 temperature=293.336 | | Etotal =-18316.285 grad(E)=26.735 E(BOND)=2089.954 E(ANGL)=1384.602 | | E(DIHE)=646.448 E(IMPR)=91.744 E(VDW )=1819.371 E(ELEC)=-25511.227 | | E(HARM)=1086.125 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=67.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=734.430 E(kin)=290.819 temperature=16.918 | | Etotal =548.861 grad(E)=1.358 E(BOND)=132.822 E(ANGL)=102.146 | | E(DIHE)=10.373 E(IMPR)=6.351 E(VDW )=73.029 E(ELEC)=247.065 | | E(HARM)=205.468 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26221 13.48320 16.37942 velocity [A/ps] : 0.00883 0.01783 0.05843 ang. mom. [amu A/ps] : -53913.01797-109160.30645-105030.46620 kin. ener. [Kcal/mol] : 1.31279 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26221 13.48320 16.37942 velocity [A/ps] : 0.00806 -0.03376 0.05361 ang. mom. [amu A/ps] :-286303.15134 -51193.10261 111619.22828 kin. ener. [Kcal/mol] : 1.40557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26221 13.48320 16.37942 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12850.489 E(kin)=6792.164 temperature=395.118 | | Etotal =-19642.653 grad(E)=24.729 E(BOND)=1924.813 E(ANGL)=1325.512 | | E(DIHE)=650.447 E(IMPR)=92.741 E(VDW )=1819.151 E(ELEC)=-25526.686 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=64.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9067.152 E(kin)=6562.403 temperature=381.753 | | Etotal =-15629.555 grad(E)=32.456 E(BOND)=2856.134 E(ANGL)=1879.029 | | E(DIHE)=660.941 E(IMPR)=118.361 E(VDW )=1701.172 E(ELEC)=-24598.432 | | E(HARM)=1652.689 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=82.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10657.490 E(kin)=6252.651 temperature=363.734 | | Etotal =-16910.140 grad(E)=29.814 E(BOND)=2437.511 E(ANGL)=1706.014 | | E(DIHE)=656.073 E(IMPR)=103.979 E(VDW )=1811.953 E(ELEC)=-25039.265 | | E(HARM)=1328.908 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=74.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1245.835 E(kin)=288.726 temperature=16.796 | | Etotal =1088.499 grad(E)=1.711 E(BOND)=184.993 E(ANGL)=150.759 | | E(DIHE)=4.902 E(IMPR)=9.901 E(VDW )=91.329 E(ELEC)=339.364 | | E(HARM)=557.826 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=6.775 | | 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 771320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9377.547 E(kin)=6976.581 temperature=405.847 | | Etotal =-16354.128 grad(E)=32.015 E(BOND)=2656.594 E(ANGL)=1918.889 | | E(DIHE)=651.323 E(IMPR)=108.776 E(VDW )=1911.713 E(ELEC)=-25120.353 | | E(HARM)=1447.187 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=63.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9100.780 E(kin)=6938.697 temperature=403.643 | | Etotal =-16039.476 grad(E)=31.667 E(BOND)=2650.718 E(ANGL)=1869.001 | | E(DIHE)=660.266 E(IMPR)=112.208 E(VDW )=1754.233 E(ELEC)=-24691.461 | | E(HARM)=1521.373 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=73.473 | | 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)=152.228 E(kin)=139.278 temperature=8.102 | | Etotal =230.878 grad(E)=0.830 E(BOND)=111.613 E(ANGL)=76.155 | | E(DIHE)=6.458 E(IMPR)=2.984 E(VDW )=82.280 E(ELEC)=205.399 | | E(HARM)=51.960 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=3.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9879.135 E(kin)=6595.674 temperature=383.688 | | Etotal =-16474.808 grad(E)=30.741 E(BOND)=2544.115 E(ANGL)=1787.507 | | E(DIHE)=658.170 E(IMPR)=108.093 E(VDW )=1783.093 E(ELEC)=-24865.363 | | E(HARM)=1425.140 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=73.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1180.456 E(kin)=411.151 temperature=23.918 | | Etotal =899.211 grad(E)=1.633 E(BOND)=186.291 E(ANGL)=144.586 | | E(DIHE)=6.104 E(IMPR)=8.391 E(VDW )=91.589 E(ELEC)=330.031 | | E(HARM)=407.671 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9341.648 E(kin)=6725.067 temperature=391.215 | | Etotal =-16066.715 grad(E)=31.463 E(BOND)=2673.525 E(ANGL)=1860.995 | | E(DIHE)=654.387 E(IMPR)=99.062 E(VDW )=1853.652 E(ELEC)=-24779.772 | | E(HARM)=1496.682 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=67.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9447.032 E(kin)=6862.272 temperature=399.197 | | Etotal =-16309.304 grad(E)=31.278 E(BOND)=2616.418 E(ANGL)=1812.591 | | E(DIHE)=650.536 E(IMPR)=100.845 E(VDW )=1830.534 E(ELEC)=-24880.812 | | E(HARM)=1476.199 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=72.044 | | 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)=61.749 E(kin)=134.404 temperature=7.819 | | Etotal =151.168 grad(E)=0.850 E(BOND)=109.979 E(ANGL)=70.275 | | E(DIHE)=3.708 E(IMPR)=4.041 E(VDW )=31.277 E(ELEC)=100.130 | | E(HARM)=26.178 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9735.100 E(kin)=6684.540 temperature=388.858 | | Etotal =-16419.640 grad(E)=30.920 E(BOND)=2568.216 E(ANGL)=1795.869 | | E(DIHE)=655.625 E(IMPR)=105.677 E(VDW )=1798.907 E(ELEC)=-24870.512 | | E(HARM)=1442.160 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=73.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=985.772 E(kin)=366.760 temperature=21.335 | | Etotal =743.477 grad(E)=1.443 E(BOND)=168.314 E(ANGL)=125.390 | | E(DIHE)=6.509 E(IMPR)=8.003 E(VDW )=80.116 E(ELEC)=275.697 | | E(HARM)=334.073 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=6.483 | | 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 770914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9517.999 E(kin)=7180.785 temperature=417.726 | | Etotal =-16698.784 grad(E)=29.448 E(BOND)=2391.534 E(ANGL)=1727.968 | | E(DIHE)=652.259 E(IMPR)=111.836 E(VDW )=1848.719 E(ELEC)=-24922.535 | | E(HARM)=1410.015 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=65.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9351.764 E(kin)=6916.034 temperature=402.324 | | Etotal =-16267.797 grad(E)=31.286 E(BOND)=2608.865 E(ANGL)=1831.267 | | E(DIHE)=652.311 E(IMPR)=106.209 E(VDW )=1838.909 E(ELEC)=-24892.004 | | E(HARM)=1502.424 E(CDIH)=13.197 E(NCS )=0.000 E(NOE )=71.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.264 E(kin)=128.596 temperature=7.481 | | Etotal =158.355 grad(E)=0.869 E(BOND)=128.066 E(ANGL)=64.887 | | E(DIHE)=2.948 E(IMPR)=4.708 E(VDW )=13.719 E(ELEC)=93.465 | | E(HARM)=42.580 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9639.266 E(kin)=6742.413 temperature=392.224 | | Etotal =-16381.679 grad(E)=31.011 E(BOND)=2578.378 E(ANGL)=1804.718 | | E(DIHE)=654.797 E(IMPR)=105.810 E(VDW )=1808.907 E(ELEC)=-24875.885 | | E(HARM)=1457.226 E(CDIH)=11.673 E(NCS )=0.000 E(NOE )=72.697 | | 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 200 steps ----------------------- | E(kin)+E(total)=870.266 E(kin)=339.215 temperature=19.733 | | Etotal =652.044 grad(E)=1.333 E(BOND)=160.179 E(ANGL)=114.366 | | E(DIHE)=6.001 E(IMPR)=7.323 E(VDW )=71.840 E(ELEC)=243.469 | | E(HARM)=291.269 E(CDIH)=3.634 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] : 13.26301 13.48105 16.38362 velocity [A/ps] : -0.01433 0.02459 0.02674 ang. mom. [amu A/ps] : -92426.82539 247365.35414-210410.31551 kin. ener. [Kcal/mol] : 0.52550 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26301 13.48105 16.38362 velocity [A/ps] : -0.03726 -0.04018 0.03098 ang. mom. [amu A/ps] :-219733.94254 405429.91656 73426.82777 kin. ener. [Kcal/mol] : 1.36541 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26301 13.48105 16.38362 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9470.920 E(kin)=8637.879 temperature=502.489 | | Etotal =-18108.799 grad(E)=28.880 E(BOND)=2391.534 E(ANGL)=1727.968 | | E(DIHE)=652.259 E(IMPR)=111.836 E(VDW )=1848.719 E(ELEC)=-24922.535 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=65.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5259.243 E(kin)=8263.002 temperature=480.681 | | Etotal =-13522.245 grad(E)=36.299 E(BOND)=3277.327 E(ANGL)=2341.208 | | E(DIHE)=660.636 E(IMPR)=129.202 E(VDW )=1660.354 E(ELEC)=-23812.236 | | E(HARM)=2133.976 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=75.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7133.513 E(kin)=7897.889 temperature=459.441 | | Etotal =-15031.402 grad(E)=33.776 E(BOND)=2969.070 E(ANGL)=2092.560 | | E(DIHE)=656.058 E(IMPR)=111.782 E(VDW )=1784.689 E(ELEC)=-24388.699 | | E(HARM)=1651.778 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=78.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1405.043 E(kin)=302.601 temperature=17.603 | | Etotal =1281.539 grad(E)=1.664 E(BOND)=201.724 E(ANGL)=163.738 | | E(DIHE)=2.534 E(IMPR)=10.301 E(VDW )=133.619 E(ELEC)=397.554 | | E(HARM)=716.053 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5586.760 E(kin)=8639.107 temperature=502.560 | | Etotal =-14225.866 grad(E)=35.813 E(BOND)=3217.929 E(ANGL)=2301.974 | | E(DIHE)=668.097 E(IMPR)=121.243 E(VDW )=1865.585 E(ELEC)=-24288.477 | | E(HARM)=1791.435 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=85.229 | | 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)=-5326.047 E(kin)=8659.473 temperature=503.745 | | Etotal =-13985.521 grad(E)=35.616 E(BOND)=3216.665 E(ANGL)=2275.276 | | E(DIHE)=663.404 E(IMPR)=128.961 E(VDW )=1707.318 E(ELEC)=-23908.666 | | E(HARM)=1838.236 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=79.138 | | 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 50 steps ----------------------- | E(kin)+E(total)=150.541 E(kin)=121.728 temperature=7.081 | | Etotal =212.015 grad(E)=0.662 E(BOND)=127.699 E(ANGL)=80.729 | | E(DIHE)=3.676 E(IMPR)=6.749 E(VDW )=58.741 E(ELEC)=153.041 | | E(HARM)=106.793 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=4.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6229.780 E(kin)=8278.681 temperature=481.593 | | Etotal =-14508.461 grad(E)=34.696 E(BOND)=3092.868 E(ANGL)=2183.918 | | E(DIHE)=659.731 E(IMPR)=120.371 E(VDW )=1746.003 E(ELEC)=-24148.683 | | E(HARM)=1745.007 E(CDIH)=13.573 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1347.270 E(kin)=445.191 temperature=25.898 | | Etotal =1056.936 grad(E)=1.565 E(BOND)=209.346 E(ANGL)=158.145 | | E(DIHE)=4.843 E(IMPR)=12.231 E(VDW )=110.221 E(ELEC)=385.154 | | E(HARM)=520.346 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=5.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5429.416 E(kin)=8527.435 temperature=496.064 | | Etotal =-13956.851 grad(E)=35.412 E(BOND)=3241.870 E(ANGL)=2253.378 | | E(DIHE)=676.378 E(IMPR)=129.726 E(VDW )=1774.120 E(ELEC)=-24021.801 | | E(HARM)=1888.349 E(CDIH)=15.317 E(NCS )=0.000 E(NOE )=85.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5603.840 E(kin)=8564.341 temperature=498.211 | | Etotal =-14168.180 grad(E)=35.281 E(BOND)=3173.347 E(ANGL)=2234.066 | | E(DIHE)=671.490 E(IMPR)=118.492 E(VDW )=1794.777 E(ELEC)=-24087.452 | | E(HARM)=1835.125 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=76.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.075 E(kin)=110.580 temperature=6.433 | | Etotal =143.750 grad(E)=0.614 E(BOND)=98.775 E(ANGL)=65.652 | | E(DIHE)=3.954 E(IMPR)=4.741 E(VDW )=43.985 E(ELEC)=90.077 | | E(HARM)=29.701 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6021.133 E(kin)=8373.901 temperature=487.132 | | Etotal =-14395.034 grad(E)=34.891 E(BOND)=3119.694 E(ANGL)=2200.634 | | E(DIHE)=663.651 E(IMPR)=119.745 E(VDW )=1762.261 E(ELEC)=-24128.272 | | E(HARM)=1775.046 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=77.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1139.474 E(kin)=392.861 temperature=22.854 | | Etotal =881.681 grad(E)=1.355 E(BOND)=184.143 E(ANGL)=136.634 | | E(DIHE)=7.181 E(IMPR)=10.393 E(VDW )=96.295 E(ELEC)=320.052 | | E(HARM)=427.323 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5694.578 E(kin)=8821.169 temperature=513.151 | | Etotal =-14515.747 grad(E)=34.320 E(BOND)=2958.575 E(ANGL)=2213.083 | | E(DIHE)=665.963 E(IMPR)=125.256 E(VDW )=1840.664 E(ELEC)=-24097.996 | | E(HARM)=1673.140 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=87.924 | | 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)=-5494.502 E(kin)=8646.881 temperature=503.012 | | Etotal =-14141.383 grad(E)=35.404 E(BOND)=3183.481 E(ANGL)=2263.606 | | E(DIHE)=667.665 E(IMPR)=128.701 E(VDW )=1810.452 E(ELEC)=-24130.577 | | E(HARM)=1839.695 E(CDIH)=17.009 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.115 E(kin)=90.929 temperature=5.290 | | Etotal =139.552 grad(E)=0.544 E(BOND)=119.293 E(ANGL)=54.950 | | E(DIHE)=3.158 E(IMPR)=2.064 E(VDW )=26.188 E(ELEC)=113.561 | | E(HARM)=75.806 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=8.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5889.475 E(kin)=8442.146 temperature=491.102 | | Etotal =-14331.621 grad(E)=35.019 E(BOND)=3135.641 E(ANGL)=2216.377 | | E(DIHE)=664.654 E(IMPR)=121.984 E(VDW )=1774.309 E(ELEC)=-24128.849 | | E(HARM)=1791.208 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=78.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1013.461 E(kin)=363.034 temperature=21.119 | | Etotal =774.567 grad(E)=1.225 E(BOND)=172.488 E(ANGL)=124.499 | | E(DIHE)=6.648 E(IMPR)=9.855 E(VDW )=86.956 E(ELEC)=282.931 | | E(HARM)=373.061 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.05553 0.01461 -0.00978 ang. mom. [amu A/ps] : 36235.04018 219647.50943-279451.44621 kin. ener. [Kcal/mol] : 1.16916 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00100 0.01448 -0.02453 ang. mom. [amu A/ps] : 191681.49766 326600.55578 -85478.43453 kin. ener. [Kcal/mol] : 0.28007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 769765 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)=-6330.278 E(kin)=8526.684 temperature=496.020 | | Etotal =-14856.962 grad(E)=33.867 E(BOND)=2958.575 E(ANGL)=2213.083 | | E(DIHE)=1997.889 E(IMPR)=125.256 E(VDW )=1840.664 E(ELEC)=-24097.996 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=87.924 | | 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 769404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5098.825 E(kin)=8543.958 temperature=497.025 | | Etotal =-13642.783 grad(E)=34.683 E(BOND)=3081.520 E(ANGL)=2436.257 | | E(DIHE)=1833.971 E(IMPR)=151.532 E(VDW )=1408.973 E(ELEC)=-22670.115 | | E(HARM)=0.000 E(CDIH)=17.926 E(NCS )=0.000 E(NOE )=97.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5740.943 E(kin)=8443.139 temperature=491.160 | | Etotal =-14184.081 grad(E)=34.258 E(BOND)=3116.294 E(ANGL)=2306.521 | | E(DIHE)=1892.753 E(IMPR)=135.986 E(VDW )=1791.895 E(ELEC)=-23531.598 | | E(HARM)=0.000 E(CDIH)=17.982 E(NCS )=0.000 E(NOE )=86.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.487 E(kin)=89.960 temperature=5.233 | | Etotal =426.989 grad(E)=0.426 E(BOND)=121.758 E(ANGL)=83.670 | | E(DIHE)=38.578 E(IMPR)=6.546 E(VDW )=166.017 E(ELEC)=487.033 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4309.618 E(kin)=8516.990 temperature=495.456 | | Etotal =-12826.608 grad(E)=36.138 E(BOND)=3213.260 E(ANGL)=2578.634 | | E(DIHE)=1848.937 E(IMPR)=176.832 E(VDW )=733.610 E(ELEC)=-21480.867 | | E(HARM)=0.000 E(CDIH)=15.666 E(NCS )=0.000 E(NOE )=87.319 | | 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)=-4681.175 E(kin)=8500.196 temperature=494.479 | | Etotal =-13181.372 grad(E)=35.224 E(BOND)=3213.020 E(ANGL)=2512.852 | | E(DIHE)=1827.086 E(IMPR)=167.389 E(VDW )=1063.834 E(ELEC)=-22078.981 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=97.380 | | 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)=240.910 E(kin)=63.967 temperature=3.721 | | Etotal =238.222 grad(E)=0.405 E(BOND)=90.301 E(ANGL)=56.261 | | E(DIHE)=8.063 E(IMPR)=7.155 E(VDW )=186.650 E(ELEC)=362.263 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5211.059 E(kin)=8471.668 temperature=492.820 | | Etotal =-13682.727 grad(E)=34.741 E(BOND)=3164.657 E(ANGL)=2409.687 | | E(DIHE)=1859.920 E(IMPR)=151.687 E(VDW )=1427.865 E(ELEC)=-22805.289 | | E(HARM)=0.000 E(CDIH)=17.015 E(NCS )=0.000 E(NOE )=91.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=629.043 E(kin)=83.103 temperature=4.834 | | Etotal =609.008 grad(E)=0.637 E(BOND)=117.595 E(ANGL)=125.404 | | E(DIHE)=43.066 E(IMPR)=17.134 E(VDW )=404.621 E(ELEC)=843.648 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=8.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3969.050 E(kin)=8600.207 temperature=500.297 | | Etotal =-12569.257 grad(E)=36.228 E(BOND)=3117.383 E(ANGL)=2622.055 | | E(DIHE)=1861.579 E(IMPR)=189.339 E(VDW )=532.605 E(ELEC)=-21012.627 | | E(HARM)=0.000 E(CDIH)=22.911 E(NCS )=0.000 E(NOE )=97.498 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4107.869 E(kin)=8557.268 temperature=497.799 | | Etotal =-12665.137 grad(E)=35.744 E(BOND)=3248.502 E(ANGL)=2600.001 | | E(DIHE)=1862.799 E(IMPR)=174.347 E(VDW )=603.532 E(ELEC)=-21265.747 | | E(HARM)=0.000 E(CDIH)=19.693 E(NCS )=0.000 E(NOE )=91.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.062 E(kin)=82.412 temperature=4.794 | | Etotal =135.212 grad(E)=0.415 E(BOND)=90.956 E(ANGL)=71.123 | | E(DIHE)=5.294 E(IMPR)=7.896 E(VDW )=39.339 E(ELEC)=130.940 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4843.329 E(kin)=8500.201 temperature=494.480 | | Etotal =-13343.530 grad(E)=35.075 E(BOND)=3192.605 E(ANGL)=2473.125 | | E(DIHE)=1860.879 E(IMPR)=159.241 E(VDW )=1153.087 E(ELEC)=-22292.109 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=91.734 | | 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 150 steps ----------------------- | E(kin)+E(total)=734.480 E(kin)=92.175 temperature=5.362 | | Etotal =695.315 grad(E)=0.743 E(BOND)=116.357 E(ANGL)=142.194 | | E(DIHE)=35.322 E(IMPR)=18.182 E(VDW )=510.555 E(ELEC)=1003.453 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3825.043 E(kin)=8583.116 temperature=499.303 | | Etotal =-12408.159 grad(E)=36.143 E(BOND)=3318.797 E(ANGL)=2574.055 | | E(DIHE)=1879.011 E(IMPR)=175.229 E(VDW )=703.859 E(ELEC)=-21155.349 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=77.094 | | 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)=-3805.329 E(kin)=8576.275 temperature=498.905 | | Etotal =-12381.605 grad(E)=36.055 E(BOND)=3282.413 E(ANGL)=2639.992 | | E(DIHE)=1865.915 E(IMPR)=178.819 E(VDW )=612.051 E(ELEC)=-21073.775 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=94.160 | | 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)=72.716 E(kin)=98.249 temperature=5.715 | | Etotal =96.070 grad(E)=0.440 E(BOND)=87.592 E(ANGL)=62.277 | | E(DIHE)=11.696 E(IMPR)=4.428 E(VDW )=63.839 E(ELEC)=72.840 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=13.106 | | 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)=-4583.829 E(kin)=8519.220 temperature=495.586 | | Etotal =-13103.049 grad(E)=35.320 E(BOND)=3215.057 E(ANGL)=2514.842 | | E(DIHE)=1862.138 E(IMPR)=164.135 E(VDW )=1017.828 E(ELEC)=-21987.525 | | E(HARM)=0.000 E(CDIH)=18.136 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=779.704 E(kin)=99.351 temperature=5.779 | | Etotal =733.757 grad(E)=0.801 E(BOND)=116.553 E(ANGL)=146.132 | | E(DIHE)=31.220 E(IMPR)=18.020 E(VDW )=501.402 E(ELEC)=1017.265 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3778.411 E(kin)=8668.842 temperature=504.290 | | Etotal =-12447.253 grad(E)=35.721 E(BOND)=3262.827 E(ANGL)=2604.227 | | E(DIHE)=1853.202 E(IMPR)=178.683 E(VDW )=662.492 E(ELEC)=-21104.559 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=79.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3781.908 E(kin)=8590.560 temperature=499.736 | | Etotal =-12372.468 grad(E)=36.077 E(BOND)=3285.534 E(ANGL)=2623.882 | | E(DIHE)=1860.907 E(IMPR)=177.833 E(VDW )=664.990 E(ELEC)=-21096.350 | | E(HARM)=0.000 E(CDIH)=19.673 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 50 steps ----------------------- | E(kin)+E(total)=28.204 E(kin)=74.456 temperature=4.331 | | Etotal =74.844 grad(E)=0.398 E(BOND)=78.800 E(ANGL)=53.412 | | E(DIHE)=11.907 E(IMPR)=5.226 E(VDW )=33.691 E(ELEC)=64.518 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=10.529 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4423.445 E(kin)=8533.488 temperature=496.416 | | Etotal =-12956.932 grad(E)=35.472 E(BOND)=3229.153 E(ANGL)=2536.650 | | E(DIHE)=1861.892 E(IMPR)=166.875 E(VDW )=947.261 E(ELEC)=-21809.290 | | E(HARM)=0.000 E(CDIH)=18.443 E(NCS )=0.000 E(NOE )=92.085 | | 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 250 steps ----------------------- | E(kin)+E(total)=767.725 E(kin)=99.093 temperature=5.765 | | Etotal =719.193 grad(E)=0.798 E(BOND)=113.597 E(ANGL)=139.845 | | E(DIHE)=28.431 E(IMPR)=17.183 E(VDW )=470.393 E(ELEC)=977.633 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=10.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3644.712 E(kin)=8555.747 temperature=497.711 | | Etotal =-12200.459 grad(E)=35.713 E(BOND)=3404.633 E(ANGL)=2564.840 | | E(DIHE)=1873.834 E(IMPR)=175.862 E(VDW )=685.982 E(ELEC)=-21013.708 | | E(HARM)=0.000 E(CDIH)=23.465 E(NCS )=0.000 E(NOE )=84.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3643.065 E(kin)=8575.274 temperature=498.847 | | Etotal =-12218.339 grad(E)=36.105 E(BOND)=3295.396 E(ANGL)=2662.931 | | E(DIHE)=1855.177 E(IMPR)=179.647 E(VDW )=719.623 E(ELEC)=-21049.691 | | E(HARM)=0.000 E(CDIH)=21.177 E(NCS )=0.000 E(NOE )=97.401 | | 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)=72.567 E(kin)=76.750 temperature=4.465 | | Etotal =88.842 grad(E)=0.436 E(BOND)=82.382 E(ANGL)=54.182 | | E(DIHE)=11.767 E(IMPR)=6.699 E(VDW )=29.825 E(ELEC)=86.753 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=7.588 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4293.382 E(kin)=8540.452 temperature=496.821 | | Etotal =-12833.834 grad(E)=35.577 E(BOND)=3240.193 E(ANGL)=2557.697 | | E(DIHE)=1860.773 E(IMPR)=169.003 E(VDW )=909.321 E(ELEC)=-21682.690 | | E(HARM)=0.000 E(CDIH)=18.899 E(NCS )=0.000 E(NOE )=92.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=759.360 E(kin)=96.991 temperature=5.642 | | Etotal =712.822 grad(E)=0.786 E(BOND)=111.777 E(ANGL)=137.846 | | E(DIHE)=26.513 E(IMPR)=16.619 E(VDW )=437.877 E(ELEC)=936.944 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=9.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3448.145 E(kin)=8618.355 temperature=501.353 | | Etotal =-12066.500 grad(E)=36.021 E(BOND)=3353.302 E(ANGL)=2608.967 | | E(DIHE)=1845.422 E(IMPR)=176.980 E(VDW )=560.504 E(ELEC)=-20722.458 | | E(HARM)=0.000 E(CDIH)=25.615 E(NCS )=0.000 E(NOE )=85.167 | | 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)=-3530.534 E(kin)=8572.649 temperature=498.694 | | Etotal =-12103.183 grad(E)=36.170 E(BOND)=3302.155 E(ANGL)=2657.977 | | E(DIHE)=1866.533 E(IMPR)=184.397 E(VDW )=615.423 E(ELEC)=-20842.991 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=92.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.505 E(kin)=59.905 temperature=3.485 | | Etotal =69.207 grad(E)=0.346 E(BOND)=73.941 E(ANGL)=49.377 | | E(DIHE)=8.041 E(IMPR)=5.702 E(VDW )=35.194 E(ELEC)=94.801 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4184.403 E(kin)=8545.052 temperature=497.089 | | Etotal =-12729.455 grad(E)=35.662 E(BOND)=3249.045 E(ANGL)=2572.022 | | E(DIHE)=1861.596 E(IMPR)=171.202 E(VDW )=867.336 E(ELEC)=-21562.733 | | E(HARM)=0.000 E(CDIH)=19.153 E(NCS )=0.000 E(NOE )=92.924 | | 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 350 steps ----------------------- | E(kin)+E(total)=752.160 E(kin)=93.289 temperature=5.427 | | Etotal =708.224 grad(E)=0.768 E(BOND)=109.364 E(ANGL)=133.666 | | E(DIHE)=24.816 E(IMPR)=16.444 E(VDW )=418.448 E(ELEC)=916.557 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=9.617 | | 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 718945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3551.549 E(kin)=8542.208 temperature=496.923 | | Etotal =-12093.757 grad(E)=35.931 E(BOND)=3371.909 E(ANGL)=2661.607 | | E(DIHE)=1884.692 E(IMPR)=187.318 E(VDW )=530.258 E(ELEC)=-20833.295 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=90.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.919 E(kin)=8607.752 temperature=500.736 | | Etotal =-12090.671 grad(E)=36.215 E(BOND)=3294.151 E(ANGL)=2651.689 | | E(DIHE)=1860.711 E(IMPR)=185.441 E(VDW )=496.891 E(ELEC)=-20691.513 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=93.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.418 E(kin)=61.460 temperature=3.575 | | Etotal =70.221 grad(E)=0.250 E(BOND)=79.316 E(ANGL)=43.075 | | E(DIHE)=18.214 E(IMPR)=6.513 E(VDW )=22.287 E(ELEC)=75.841 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=8.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4096.718 E(kin)=8552.889 temperature=497.545 | | Etotal =-12649.607 grad(E)=35.731 E(BOND)=3254.683 E(ANGL)=2581.981 | | E(DIHE)=1861.485 E(IMPR)=172.982 E(VDW )=821.030 E(ELEC)=-21453.831 | | E(HARM)=0.000 E(CDIH)=19.125 E(NCS )=0.000 E(NOE )=92.938 | | 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 400 steps ----------------------- | E(kin)+E(total)=740.967 E(kin)=92.289 temperature=5.369 | | Etotal =695.794 grad(E)=0.747 E(BOND)=107.118 E(ANGL)=128.683 | | E(DIHE)=24.092 E(IMPR)=16.250 E(VDW )=410.223 E(ELEC)=904.878 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=9.459 | | 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 717014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3546.581 E(kin)=8673.438 temperature=504.557 | | Etotal =-12220.018 grad(E)=35.696 E(BOND)=3319.254 E(ANGL)=2595.341 | | E(DIHE)=1853.129 E(IMPR)=188.738 E(VDW )=669.084 E(ELEC)=-20955.552 | | E(HARM)=0.000 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=97.841 | | 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)=-3531.657 E(kin)=8596.850 temperature=500.102 | | Etotal =-12128.507 grad(E)=36.110 E(BOND)=3290.026 E(ANGL)=2647.211 | | E(DIHE)=1862.037 E(IMPR)=180.172 E(VDW )=630.500 E(ELEC)=-20853.631 | | E(HARM)=0.000 E(CDIH)=21.063 E(NCS )=0.000 E(NOE )=94.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.111 E(kin)=59.152 temperature=3.441 | | Etotal =63.828 grad(E)=0.278 E(BOND)=79.112 E(ANGL)=41.393 | | E(DIHE)=11.748 E(IMPR)=5.451 E(VDW )=47.919 E(ELEC)=72.634 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=8.160 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4033.933 E(kin)=8557.774 temperature=497.829 | | Etotal =-12591.707 grad(E)=35.773 E(BOND)=3258.610 E(ANGL)=2589.229 | | E(DIHE)=1861.547 E(IMPR)=173.781 E(VDW )=799.860 E(ELEC)=-21387.142 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=93.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=720.878 E(kin)=90.280 temperature=5.252 | | Etotal =676.468 grad(E)=0.720 E(BOND)=104.967 E(ANGL)=123.815 | | E(DIHE)=23.050 E(IMPR)=15.593 E(VDW )=391.696 E(ELEC)=874.066 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=9.331 | | 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 715645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3448.968 E(kin)=8584.329 temperature=499.374 | | Etotal =-12033.297 grad(E)=35.751 E(BOND)=3355.506 E(ANGL)=2717.871 | | E(DIHE)=1843.892 E(IMPR)=179.522 E(VDW )=602.039 E(ELEC)=-20838.009 | | E(HARM)=0.000 E(CDIH)=21.980 E(NCS )=0.000 E(NOE )=83.901 | | 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)=-3483.816 E(kin)=8580.538 temperature=499.153 | | Etotal =-12064.354 grad(E)=36.121 E(BOND)=3289.839 E(ANGL)=2677.190 | | E(DIHE)=1843.445 E(IMPR)=190.025 E(VDW )=658.724 E(ELEC)=-20843.587 | | E(HARM)=0.000 E(CDIH)=20.929 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.545 E(kin)=56.899 temperature=3.310 | | Etotal =66.454 grad(E)=0.393 E(BOND)=75.435 E(ANGL)=63.021 | | E(DIHE)=11.031 E(IMPR)=4.033 E(VDW )=56.764 E(ELEC)=90.042 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=15.665 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3978.922 E(kin)=8560.050 temperature=497.961 | | Etotal =-12538.972 grad(E)=35.808 E(BOND)=3261.733 E(ANGL)=2598.025 | | E(DIHE)=1859.736 E(IMPR)=175.406 E(VDW )=785.746 E(ELEC)=-21332.786 | | E(HARM)=0.000 E(CDIH)=19.499 E(NCS )=0.000 E(NOE )=93.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=703.622 E(kin)=87.783 temperature=5.107 | | Etotal =661.301 grad(E)=0.702 E(BOND)=102.826 E(ANGL)=122.027 | | E(DIHE)=22.799 E(IMPR)=15.627 E(VDW )=374.430 E(ELEC)=845.573 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=10.303 | | 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 714914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3547.515 E(kin)=8574.727 temperature=498.815 | | Etotal =-12122.241 grad(E)=36.024 E(BOND)=3416.208 E(ANGL)=2596.373 | | E(DIHE)=1853.993 E(IMPR)=174.015 E(VDW )=728.169 E(ELEC)=-20990.304 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=82.420 | | 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)=-3500.709 E(kin)=8608.821 temperature=500.798 | | Etotal =-12109.530 grad(E)=36.110 E(BOND)=3293.366 E(ANGL)=2655.009 | | E(DIHE)=1853.382 E(IMPR)=176.526 E(VDW )=663.545 E(ELEC)=-20867.726 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=95.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.264 E(kin)=64.114 temperature=3.730 | | Etotal =72.817 grad(E)=0.431 E(BOND)=76.800 E(ANGL)=65.973 | | E(DIHE)=7.714 E(IMPR)=2.867 E(VDW )=47.500 E(ELEC)=72.643 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3935.448 E(kin)=8564.484 temperature=498.219 | | Etotal =-12499.931 grad(E)=35.835 E(BOND)=3264.609 E(ANGL)=2603.205 | | E(DIHE)=1859.159 E(IMPR)=175.507 E(VDW )=774.637 E(ELEC)=-21290.508 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=93.839 | | 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 550 steps ----------------------- | E(kin)+E(total)=684.926 E(kin)=87.038 temperature=5.063 | | Etotal =642.873 grad(E)=0.687 E(BOND)=101.148 E(ANGL)=119.168 | | E(DIHE)=21.939 E(IMPR)=14.928 E(VDW )=359.015 E(ELEC)=817.526 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=10.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3506.945 E(kin)=8633.773 temperature=502.250 | | Etotal =-12140.717 grad(E)=36.093 E(BOND)=3307.481 E(ANGL)=2700.644 | | E(DIHE)=1827.262 E(IMPR)=188.244 E(VDW )=707.822 E(ELEC)=-20990.254 | | E(HARM)=0.000 E(CDIH)=25.974 E(NCS )=0.000 E(NOE )=92.110 | | 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)=-3506.712 E(kin)=8591.942 temperature=499.816 | | Etotal =-12098.654 grad(E)=35.996 E(BOND)=3279.630 E(ANGL)=2640.691 | | E(DIHE)=1840.899 E(IMPR)=181.016 E(VDW )=663.098 E(ELEC)=-20822.296 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=97.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.288 E(kin)=50.839 temperature=2.957 | | Etotal =57.317 grad(E)=0.340 E(BOND)=72.799 E(ANGL)=60.264 | | E(DIHE)=15.757 E(IMPR)=7.808 E(VDW )=32.149 E(ELEC)=66.346 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=10.900 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3899.720 E(kin)=8566.772 temperature=498.352 | | Etotal =-12466.492 grad(E)=35.849 E(BOND)=3265.861 E(ANGL)=2606.329 | | E(DIHE)=1857.637 E(IMPR)=175.966 E(VDW )=765.342 E(ELEC)=-21251.491 | | E(HARM)=0.000 E(CDIH)=19.760 E(NCS )=0.000 E(NOE )=94.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=666.440 E(kin)=84.954 temperature=4.942 | | Etotal =625.635 grad(E)=0.667 E(BOND)=99.182 E(ANGL)=115.877 | | E(DIHE)=22.076 E(IMPR)=14.549 E(VDW )=345.235 E(ELEC)=793.578 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=10.567 | | 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 716641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3522.420 E(kin)=8568.183 temperature=498.434 | | Etotal =-12090.603 grad(E)=36.273 E(BOND)=3331.771 E(ANGL)=2644.535 | | E(DIHE)=1831.378 E(IMPR)=197.230 E(VDW )=702.479 E(ELEC)=-20903.804 | | E(HARM)=0.000 E(CDIH)=18.960 E(NCS )=0.000 E(NOE )=86.848 | | 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)=-3578.695 E(kin)=8596.995 temperature=500.110 | | Etotal =-12175.689 grad(E)=35.859 E(BOND)=3260.026 E(ANGL)=2652.678 | | E(DIHE)=1839.438 E(IMPR)=184.423 E(VDW )=672.420 E(ELEC)=-20907.220 | | E(HARM)=0.000 E(CDIH)=19.406 E(NCS )=0.000 E(NOE )=103.139 | | 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)=47.275 E(kin)=64.311 temperature=3.741 | | Etotal =75.087 grad(E)=0.323 E(BOND)=82.896 E(ANGL)=45.859 | | E(DIHE)=13.892 E(IMPR)=8.198 E(VDW )=43.688 E(ELEC)=75.629 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=12.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3875.026 E(kin)=8569.097 temperature=498.487 | | Etotal =-12444.122 grad(E)=35.850 E(BOND)=3265.412 E(ANGL)=2609.894 | | E(DIHE)=1856.237 E(IMPR)=176.617 E(VDW )=758.194 E(ELEC)=-21225.008 | | E(HARM)=0.000 E(CDIH)=19.733 E(NCS )=0.000 E(NOE )=94.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=646.117 E(kin)=83.935 temperature=4.883 | | Etotal =606.423 grad(E)=0.647 E(BOND)=98.038 E(ANGL)=112.734 | | E(DIHE)=22.096 E(IMPR)=14.340 E(VDW )=332.835 E(ELEC)=768.230 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3486.160 E(kin)=8593.893 temperature=499.930 | | Etotal =-12080.053 grad(E)=36.375 E(BOND)=3324.578 E(ANGL)=2667.567 | | E(DIHE)=1826.015 E(IMPR)=183.482 E(VDW )=669.798 E(ELEC)=-20886.897 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=118.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3495.805 E(kin)=8591.551 temperature=499.794 | | Etotal =-12087.357 grad(E)=35.968 E(BOND)=3257.377 E(ANGL)=2629.138 | | E(DIHE)=1834.147 E(IMPR)=175.886 E(VDW )=694.008 E(ELEC)=-20796.614 | | E(HARM)=0.000 E(CDIH)=21.014 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 50 steps ----------------------- | E(kin)+E(total)=38.676 E(kin)=64.265 temperature=3.738 | | Etotal =71.822 grad(E)=0.350 E(BOND)=79.025 E(ANGL)=44.666 | | E(DIHE)=10.255 E(IMPR)=10.065 E(VDW )=17.494 E(ELEC)=72.449 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=8.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3847.938 E(kin)=8570.701 temperature=498.581 | | Etotal =-12418.639 grad(E)=35.858 E(BOND)=3264.838 E(ANGL)=2611.269 | | E(DIHE)=1854.659 E(IMPR)=176.565 E(VDW )=753.610 E(ELEC)=-21194.409 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=95.005 | | 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 700 steps ----------------------- | E(kin)+E(total)=630.312 E(kin)=82.887 temperature=4.822 | | Etotal =591.854 grad(E)=0.631 E(BOND)=96.826 E(ANGL)=109.399 | | E(DIHE)=22.209 E(IMPR)=14.079 E(VDW )=321.188 E(ELEC)=748.712 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=10.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3661.802 E(kin)=8665.452 temperature=504.093 | | Etotal =-12327.254 grad(E)=35.703 E(BOND)=3198.547 E(ANGL)=2568.449 | | E(DIHE)=1852.497 E(IMPR)=184.627 E(VDW )=652.699 E(ELEC)=-20893.541 | | E(HARM)=0.000 E(CDIH)=23.419 E(NCS )=0.000 E(NOE )=86.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3569.096 E(kin)=8617.537 temperature=501.305 | | Etotal =-12186.633 grad(E)=35.913 E(BOND)=3260.293 E(ANGL)=2628.079 | | E(DIHE)=1832.032 E(IMPR)=183.488 E(VDW )=648.282 E(ELEC)=-20864.076 | | E(HARM)=0.000 E(CDIH)=22.014 E(NCS )=0.000 E(NOE )=103.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.866 E(kin)=42.182 temperature=2.454 | | Etotal =71.007 grad(E)=0.264 E(BOND)=66.265 E(ANGL)=41.538 | | E(DIHE)=17.525 E(IMPR)=8.208 E(VDW )=18.855 E(ELEC)=65.409 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=11.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3829.349 E(kin)=8573.823 temperature=498.762 | | Etotal =-12403.172 grad(E)=35.862 E(BOND)=3264.535 E(ANGL)=2612.389 | | E(DIHE)=1853.151 E(IMPR)=177.026 E(VDW )=746.588 E(ELEC)=-21172.386 | | E(HARM)=0.000 E(CDIH)=19.971 E(NCS )=0.000 E(NOE )=95.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=613.039 E(kin)=81.654 temperature=4.750 | | Etotal =574.999 grad(E)=0.614 E(BOND)=95.101 E(ANGL)=106.315 | | E(DIHE)=22.643 E(IMPR)=13.874 E(VDW )=311.445 E(ELEC)=728.199 | | E(HARM)=0.000 E(CDIH)=5.117 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 720219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3572.261 E(kin)=8539.139 temperature=496.745 | | Etotal =-12111.400 grad(E)=35.683 E(BOND)=3275.915 E(ANGL)=2630.712 | | E(DIHE)=1854.711 E(IMPR)=169.773 E(VDW )=722.892 E(ELEC)=-20863.857 | | E(HARM)=0.000 E(CDIH)=19.132 E(NCS )=0.000 E(NOE )=79.322 | | 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)=-3578.348 E(kin)=8580.049 temperature=499.125 | | Etotal =-12158.397 grad(E)=35.890 E(BOND)=3243.643 E(ANGL)=2637.080 | | E(DIHE)=1853.625 E(IMPR)=184.955 E(VDW )=689.284 E(ELEC)=-20876.718 | | E(HARM)=0.000 E(CDIH)=22.103 E(NCS )=0.000 E(NOE )=87.631 | | 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)=59.693 E(kin)=62.545 temperature=3.638 | | Etotal =74.616 grad(E)=0.288 E(BOND)=71.089 E(ANGL)=50.578 | | E(DIHE)=7.209 E(IMPR)=6.198 E(VDW )=31.384 E(ELEC)=55.854 | | E(HARM)=0.000 E(CDIH)=5.440 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3813.661 E(kin)=8574.212 temperature=498.785 | | Etotal =-12387.874 grad(E)=35.863 E(BOND)=3263.229 E(ANGL)=2613.933 | | E(DIHE)=1853.180 E(IMPR)=177.522 E(VDW )=743.006 E(ELEC)=-21153.907 | | E(HARM)=0.000 E(CDIH)=20.104 E(NCS )=0.000 E(NOE )=95.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=596.861 E(kin)=80.607 temperature=4.689 | | Etotal =560.195 grad(E)=0.599 E(BOND)=93.917 E(ANGL)=103.885 | | E(DIHE)=21.998 E(IMPR)=13.658 E(VDW )=301.976 E(ELEC)=708.836 | | E(HARM)=0.000 E(CDIH)=5.164 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 721363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3503.517 E(kin)=8583.198 temperature=499.308 | | Etotal =-12086.715 grad(E)=35.555 E(BOND)=3223.819 E(ANGL)=2611.232 | | E(DIHE)=1847.134 E(IMPR)=177.941 E(VDW )=686.048 E(ELEC)=-20739.494 | | E(HARM)=0.000 E(CDIH)=23.746 E(NCS )=0.000 E(NOE )=82.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.866 E(kin)=8586.729 temperature=499.513 | | Etotal =-12130.596 grad(E)=35.903 E(BOND)=3254.278 E(ANGL)=2620.802 | | E(DIHE)=1849.020 E(IMPR)=178.023 E(VDW )=722.610 E(ELEC)=-20870.015 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=92.302 | | 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)=24.594 E(kin)=50.900 temperature=2.961 | | Etotal =58.195 grad(E)=0.292 E(BOND)=72.778 E(ANGL)=33.515 | | E(DIHE)=7.431 E(IMPR)=6.504 E(VDW )=30.261 E(ELEC)=64.576 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=10.101 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3797.791 E(kin)=8574.949 temperature=498.828 | | Etotal =-12372.740 grad(E)=35.866 E(BOND)=3262.703 E(ANGL)=2614.337 | | E(DIHE)=1852.936 E(IMPR)=177.551 E(VDW )=741.807 E(ELEC)=-21137.208 | | E(HARM)=0.000 E(CDIH)=20.238 E(NCS )=0.000 E(NOE )=94.897 | | 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 850 steps ----------------------- | E(kin)+E(total)=582.540 E(kin)=79.223 temperature=4.609 | | Etotal =547.013 grad(E)=0.585 E(BOND)=92.831 E(ANGL)=101.124 | | E(DIHE)=21.439 E(IMPR)=13.344 E(VDW )=293.091 E(ELEC)=691.086 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=11.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3573.896 E(kin)=8598.573 temperature=500.202 | | Etotal =-12172.469 grad(E)=35.944 E(BOND)=3169.133 E(ANGL)=2617.372 | | E(DIHE)=1868.646 E(IMPR)=186.837 E(VDW )=629.588 E(ELEC)=-20759.595 | | E(HARM)=0.000 E(CDIH)=31.281 E(NCS )=0.000 E(NOE )=84.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3478.972 E(kin)=8606.439 temperature=500.660 | | Etotal =-12085.411 grad(E)=35.938 E(BOND)=3253.165 E(ANGL)=2631.335 | | E(DIHE)=1850.146 E(IMPR)=181.695 E(VDW )=604.674 E(ELEC)=-20723.720 | | E(HARM)=0.000 E(CDIH)=22.554 E(NCS )=0.000 E(NOE )=94.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.599 E(kin)=46.644 temperature=2.713 | | Etotal =67.983 grad(E)=0.307 E(BOND)=70.035 E(ANGL)=43.435 | | E(DIHE)=16.853 E(IMPR)=6.386 E(VDW )=27.015 E(ELEC)=66.159 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=9.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3780.079 E(kin)=8576.698 temperature=498.930 | | Etotal =-12356.777 grad(E)=35.870 E(BOND)=3262.173 E(ANGL)=2615.281 | | E(DIHE)=1852.781 E(IMPR)=177.781 E(VDW )=734.188 E(ELEC)=-21114.236 | | E(HARM)=0.000 E(CDIH)=20.367 E(NCS )=0.000 E(NOE )=94.889 | | 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 900 steps ----------------------- | E(kin)+E(total)=570.887 E(kin)=78.106 temperature=4.544 | | Etotal =535.899 grad(E)=0.573 E(BOND)=91.739 E(ANGL)=98.883 | | E(DIHE)=21.220 E(IMPR)=13.090 E(VDW )=286.631 E(ELEC)=678.440 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=11.143 | | 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 724224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3470.928 E(kin)=8577.186 temperature=498.958 | | Etotal =-12048.114 grad(E)=35.966 E(BOND)=3125.602 E(ANGL)=2737.788 | | E(DIHE)=1838.233 E(IMPR)=184.593 E(VDW )=635.279 E(ELEC)=-20693.538 | | E(HARM)=0.000 E(CDIH)=12.803 E(NCS )=0.000 E(NOE )=111.125 | | 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)=-3556.606 E(kin)=8582.028 temperature=499.240 | | Etotal =-12138.634 grad(E)=35.840 E(BOND)=3238.908 E(ANGL)=2619.410 | | E(DIHE)=1846.335 E(IMPR)=188.535 E(VDW )=609.430 E(ELEC)=-20754.470 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=90.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.457 E(kin)=49.252 temperature=2.865 | | Etotal =70.570 grad(E)=0.208 E(BOND)=75.153 E(ANGL)=50.229 | | E(DIHE)=17.545 E(IMPR)=3.091 E(VDW )=13.276 E(ELEC)=82.097 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=10.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3768.317 E(kin)=8576.979 temperature=498.946 | | Etotal =-12345.296 grad(E)=35.868 E(BOND)=3260.948 E(ANGL)=2615.498 | | E(DIHE)=1852.441 E(IMPR)=178.347 E(VDW )=727.622 E(ELEC)=-21095.301 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=94.675 | | 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 950 steps ----------------------- | E(kin)+E(total)=557.994 E(kin)=76.867 temperature=4.472 | | Etotal =524.125 grad(E)=0.560 E(BOND)=91.090 E(ANGL)=96.937 | | E(DIHE)=21.092 E(IMPR)=12.984 E(VDW )=280.390 E(ELEC)=665.480 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=11.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3477.254 E(kin)=8638.488 temperature=502.524 | | Etotal =-12115.742 grad(E)=36.254 E(BOND)=3129.620 E(ANGL)=2609.806 | | E(DIHE)=1845.061 E(IMPR)=180.576 E(VDW )=616.958 E(ELEC)=-20601.487 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=86.253 | | 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)=-3437.030 E(kin)=8598.078 temperature=500.173 | | Etotal =-12035.107 grad(E)=35.963 E(BOND)=3239.365 E(ANGL)=2618.505 | | E(DIHE)=1835.662 E(IMPR)=189.938 E(VDW )=647.296 E(ELEC)=-20682.577 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=95.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.110 E(kin)=61.198 temperature=3.560 | | Etotal =65.457 grad(E)=0.268 E(BOND)=72.255 E(ANGL)=43.739 | | E(DIHE)=7.788 E(IMPR)=7.647 E(VDW )=18.726 E(ELEC)=47.515 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=15.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3751.753 E(kin)=8578.033 temperature=499.007 | | Etotal =-12329.786 grad(E)=35.873 E(BOND)=3259.869 E(ANGL)=2615.649 | | E(DIHE)=1851.602 E(IMPR)=178.927 E(VDW )=723.606 E(ELEC)=-21074.665 | | E(HARM)=0.000 E(CDIH)=20.485 E(NCS )=0.000 E(NOE )=94.741 | | 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 1000 steps ----------------------- | E(kin)+E(total)=548.671 E(kin)=76.299 temperature=4.439 | | Etotal =515.516 grad(E)=0.550 E(BOND)=90.364 E(ANGL)=94.990 | | E(DIHE)=20.953 E(IMPR)=13.018 E(VDW )=273.883 E(ELEC)=654.923 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=11.370 | | 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 726352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3314.139 E(kin)=8468.920 temperature=492.660 | | Etotal =-11783.059 grad(E)=36.771 E(BOND)=3185.034 E(ANGL)=2752.300 | | E(DIHE)=1844.794 E(IMPR)=191.581 E(VDW )=688.097 E(ELEC)=-20558.616 | | E(HARM)=0.000 E(CDIH)=21.943 E(NCS )=0.000 E(NOE )=91.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3465.172 E(kin)=8573.273 temperature=498.730 | | Etotal =-12038.445 grad(E)=35.921 E(BOND)=3224.167 E(ANGL)=2625.088 | | E(DIHE)=1847.119 E(IMPR)=182.707 E(VDW )=622.930 E(ELEC)=-20652.353 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=92.592 | | 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)=66.012 E(kin)=73.519 temperature=4.277 | | Etotal =109.546 grad(E)=0.370 E(BOND)=85.524 E(ANGL)=48.390 | | E(DIHE)=6.853 E(IMPR)=4.537 E(VDW )=30.237 E(ELEC)=63.191 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=9.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3738.106 E(kin)=8577.807 temperature=498.994 | | Etotal =-12315.913 grad(E)=35.875 E(BOND)=3258.169 E(ANGL)=2616.098 | | E(DIHE)=1851.389 E(IMPR)=179.107 E(VDW )=718.811 E(ELEC)=-21054.555 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=94.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=539.107 E(kin)=76.176 temperature=4.431 | | Etotal =507.467 grad(E)=0.543 E(BOND)=90.460 E(ANGL)=93.322 | | E(DIHE)=20.525 E(IMPR)=12.768 E(VDW )=268.222 E(ELEC)=645.583 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=11.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3440.992 E(kin)=8547.470 temperature=497.229 | | Etotal =-11988.462 grad(E)=36.000 E(BOND)=3111.607 E(ANGL)=2733.160 | | E(DIHE)=1833.856 E(IMPR)=204.269 E(VDW )=627.422 E(ELEC)=-20610.636 | | E(HARM)=0.000 E(CDIH)=21.829 E(NCS )=0.000 E(NOE )=90.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3407.272 E(kin)=8610.943 temperature=500.922 | | Etotal =-12018.215 grad(E)=35.928 E(BOND)=3221.643 E(ANGL)=2637.076 | | E(DIHE)=1847.870 E(IMPR)=183.729 E(VDW )=630.425 E(ELEC)=-20651.645 | | E(HARM)=0.000 E(CDIH)=22.364 E(NCS )=0.000 E(NOE )=90.322 | | 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)=59.392 E(kin)=74.872 temperature=4.356 | | Etotal =86.555 grad(E)=0.412 E(BOND)=88.219 E(ANGL)=55.500 | | E(DIHE)=9.703 E(IMPR)=7.820 E(VDW )=20.836 E(ELEC)=54.322 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3723.068 E(kin)=8579.313 temperature=499.082 | | Etotal =-12302.381 grad(E)=35.878 E(BOND)=3256.509 E(ANGL)=2617.052 | | E(DIHE)=1851.229 E(IMPR)=179.317 E(VDW )=714.794 E(ELEC)=-21036.241 | | E(HARM)=0.000 E(CDIH)=20.517 E(NCS )=0.000 E(NOE )=94.442 | | 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 1100 steps ----------------------- | E(kin)+E(total)=531.352 E(kin)=76.429 temperature=4.446 | | Etotal =500.003 grad(E)=0.537 E(BOND)=90.679 E(ANGL)=92.045 | | E(DIHE)=20.173 E(IMPR)=12.622 E(VDW )=262.738 E(ELEC)=636.405 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=11.242 | | 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 728282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3451.761 E(kin)=8644.542 temperature=502.876 | | Etotal =-12096.304 grad(E)=35.432 E(BOND)=3124.187 E(ANGL)=2599.959 | | E(DIHE)=1814.982 E(IMPR)=185.866 E(VDW )=575.408 E(ELEC)=-20515.894 | | E(HARM)=0.000 E(CDIH)=23.807 E(NCS )=0.000 E(NOE )=95.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3484.269 E(kin)=8598.709 temperature=500.210 | | Etotal =-12082.978 grad(E)=35.737 E(BOND)=3204.209 E(ANGL)=2643.042 | | E(DIHE)=1815.237 E(IMPR)=191.893 E(VDW )=595.705 E(ELEC)=-20650.236 | | E(HARM)=0.000 E(CDIH)=18.399 E(NCS )=0.000 E(NOE )=98.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.830 E(kin)=68.968 temperature=4.012 | | Etotal =77.899 grad(E)=0.422 E(BOND)=75.792 E(ANGL)=55.515 | | E(DIHE)=11.417 E(IMPR)=6.917 E(VDW )=17.060 E(ELEC)=73.101 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.178 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3712.686 E(kin)=8580.156 temperature=499.131 | | Etotal =-12292.842 grad(E)=35.872 E(BOND)=3254.235 E(ANGL)=2618.182 | | E(DIHE)=1849.664 E(IMPR)=179.864 E(VDW )=709.616 E(ELEC)=-21019.458 | | E(HARM)=0.000 E(CDIH)=20.425 E(NCS )=0.000 E(NOE )=94.631 | | 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 1150 steps ----------------------- | E(kin)+E(total)=522.022 E(kin)=76.223 temperature=4.434 | | Etotal =491.323 grad(E)=0.534 E(BOND)=90.712 E(ANGL)=90.917 | | E(DIHE)=21.185 E(IMPR)=12.691 E(VDW )=258.133 E(ELEC)=627.560 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=11.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3429.520 E(kin)=8682.778 temperature=505.101 | | Etotal =-12112.298 grad(E)=35.202 E(BOND)=3180.666 E(ANGL)=2565.544 | | E(DIHE)=1828.699 E(IMPR)=188.806 E(VDW )=461.577 E(ELEC)=-20448.635 | | E(HARM)=0.000 E(CDIH)=23.915 E(NCS )=0.000 E(NOE )=87.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3413.436 E(kin)=8592.494 temperature=499.849 | | Etotal =-12005.931 grad(E)=35.762 E(BOND)=3215.564 E(ANGL)=2616.896 | | E(DIHE)=1827.287 E(IMPR)=187.579 E(VDW )=567.600 E(ELEC)=-20535.168 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=93.977 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.299 E(kin)=64.835 temperature=3.772 | | Etotal =65.656 grad(E)=0.428 E(BOND)=79.261 E(ANGL)=49.898 | | E(DIHE)=8.079 E(IMPR)=7.179 E(VDW )=52.536 E(ELEC)=90.428 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=5.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3700.217 E(kin)=8580.670 temperature=499.161 | | Etotal =-12280.887 grad(E)=35.867 E(BOND)=3252.624 E(ANGL)=2618.128 | | E(DIHE)=1848.732 E(IMPR)=180.185 E(VDW )=703.699 E(ELEC)=-20999.279 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=94.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=514.531 E(kin)=75.822 temperature=4.411 | | Etotal =484.569 grad(E)=0.530 E(BOND)=90.594 E(ANGL)=89.584 | | E(DIHE)=21.279 E(IMPR)=12.604 E(VDW )=254.512 E(ELEC)=622.195 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=10.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3349.885 E(kin)=8643.283 temperature=502.803 | | Etotal =-11993.169 grad(E)=35.215 E(BOND)=3209.604 E(ANGL)=2588.663 | | E(DIHE)=1818.340 E(IMPR)=182.516 E(VDW )=589.579 E(ELEC)=-20480.449 | | E(HARM)=0.000 E(CDIH)=23.062 E(NCS )=0.000 E(NOE )=75.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3378.329 E(kin)=8583.734 temperature=499.339 | | Etotal =-11962.063 grad(E)=35.749 E(BOND)=3202.977 E(ANGL)=2637.860 | | E(DIHE)=1815.859 E(IMPR)=187.419 E(VDW )=523.320 E(ELEC)=-20439.172 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=91.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.383 E(kin)=54.956 temperature=3.197 | | Etotal =58.131 grad(E)=0.411 E(BOND)=80.849 E(ANGL)=63.782 | | E(DIHE)=11.482 E(IMPR)=8.920 E(VDW )=53.983 E(ELEC)=65.002 | | E(HARM)=0.000 E(CDIH)=5.443 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3687.341 E(kin)=8580.793 temperature=499.168 | | Etotal =-12268.134 grad(E)=35.862 E(BOND)=3250.638 E(ANGL)=2618.917 | | E(DIHE)=1847.417 E(IMPR)=180.475 E(VDW )=696.484 E(ELEC)=-20976.875 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=94.462 | | 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 1250 steps ----------------------- | E(kin)+E(total)=508.086 E(kin)=75.102 temperature=4.369 | | Etotal =479.013 grad(E)=0.526 E(BOND)=90.747 E(ANGL)=88.781 | | E(DIHE)=21.942 E(IMPR)=12.558 E(VDW )=252.094 E(ELEC)=619.563 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=10.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3339.615 E(kin)=8616.204 temperature=501.228 | | Etotal =-11955.819 grad(E)=35.720 E(BOND)=3271.246 E(ANGL)=2608.229 | | E(DIHE)=1839.323 E(IMPR)=187.597 E(VDW )=526.880 E(ELEC)=-20500.359 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=94.327 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3335.480 E(kin)=8594.570 temperature=499.969 | | Etotal =-11930.050 grad(E)=35.771 E(BOND)=3204.932 E(ANGL)=2612.923 | | E(DIHE)=1829.133 E(IMPR)=183.405 E(VDW )=590.292 E(ELEC)=-20463.812 | | E(HARM)=0.000 E(CDIH)=22.640 E(NCS )=0.000 E(NOE )=90.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.108 E(kin)=48.567 temperature=2.825 | | Etotal =52.140 grad(E)=0.366 E(BOND)=76.227 E(ANGL)=53.451 | | E(DIHE)=10.314 E(IMPR)=3.539 E(VDW )=19.761 E(ELEC)=47.822 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=7.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3673.808 E(kin)=8581.323 temperature=499.199 | | Etotal =-12255.131 grad(E)=35.859 E(BOND)=3248.880 E(ANGL)=2618.687 | | E(DIHE)=1846.714 E(IMPR)=180.587 E(VDW )=692.399 E(ELEC)=-20957.142 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=94.308 | | 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 1300 steps ----------------------- | E(kin)+E(total)=502.801 E(kin)=74.304 temperature=4.322 | | Etotal =474.299 grad(E)=0.521 E(BOND)=90.659 E(ANGL)=87.693 | | E(DIHE)=21.895 E(IMPR)=12.346 E(VDW )=248.071 E(ELEC)=615.562 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=10.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3468.201 E(kin)=8627.823 temperature=501.904 | | Etotal =-12096.024 grad(E)=35.371 E(BOND)=3188.453 E(ANGL)=2492.863 | | E(DIHE)=1822.940 E(IMPR)=179.958 E(VDW )=624.591 E(ELEC)=-20513.054 | | E(HARM)=0.000 E(CDIH)=26.522 E(NCS )=0.000 E(NOE )=81.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.021 E(kin)=8611.551 temperature=500.957 | | Etotal =-12055.572 grad(E)=35.697 E(BOND)=3184.522 E(ANGL)=2582.856 | | E(DIHE)=1833.203 E(IMPR)=180.100 E(VDW )=560.539 E(ELEC)=-20511.718 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=94.562 | | 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)=37.689 E(kin)=55.914 temperature=3.253 | | Etotal =50.221 grad(E)=0.208 E(BOND)=67.958 E(ANGL)=38.008 | | E(DIHE)=5.356 E(IMPR)=4.378 E(VDW )=31.705 E(ELEC)=48.028 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3665.298 E(kin)=8582.442 temperature=499.264 | | Etotal =-12247.740 grad(E)=35.853 E(BOND)=3246.496 E(ANGL)=2617.360 | | E(DIHE)=1846.213 E(IMPR)=180.569 E(VDW )=687.516 E(ELEC)=-20940.644 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=94.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=495.360 E(kin)=73.925 temperature=4.300 | | Etotal =467.056 grad(E)=0.514 E(BOND)=90.738 E(ANGL)=86.629 | | E(DIHE)=21.661 E(IMPR)=12.145 E(VDW )=244.780 E(ELEC)=609.955 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=10.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3520.017 E(kin)=8521.304 temperature=495.707 | | Etotal =-12041.321 grad(E)=35.790 E(BOND)=3236.820 E(ANGL)=2596.657 | | E(DIHE)=1814.150 E(IMPR)=171.503 E(VDW )=469.054 E(ELEC)=-20430.674 | | E(HARM)=0.000 E(CDIH)=26.614 E(NCS )=0.000 E(NOE )=74.555 | | 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)=-3503.443 E(kin)=8598.974 temperature=500.226 | | Etotal =-12102.417 grad(E)=35.723 E(BOND)=3179.306 E(ANGL)=2599.872 | | E(DIHE)=1816.426 E(IMPR)=176.747 E(VDW )=520.347 E(ELEC)=-20512.830 | | E(HARM)=0.000 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=95.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.497 E(kin)=65.149 temperature=3.790 | | Etotal =81.969 grad(E)=0.265 E(BOND)=66.269 E(ANGL)=38.809 | | E(DIHE)=4.795 E(IMPR)=3.447 E(VDW )=70.756 E(ELEC)=80.259 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3659.517 E(kin)=8583.033 temperature=499.298 | | Etotal =-12242.550 grad(E)=35.848 E(BOND)=3244.097 E(ANGL)=2616.735 | | E(DIHE)=1845.149 E(IMPR)=180.433 E(VDW )=681.545 E(ELEC)=-20925.365 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=94.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=487.481 E(kin)=73.694 temperature=4.287 | | Etotal =459.694 grad(E)=0.508 E(BOND)=90.839 E(ANGL)=85.445 | | E(DIHE)=21.996 E(IMPR)=11.965 E(VDW )=242.732 E(ELEC)=604.393 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=10.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3326.329 E(kin)=8450.465 temperature=491.586 | | Etotal =-11776.794 grad(E)=36.371 E(BOND)=3376.954 E(ANGL)=2638.351 | | E(DIHE)=1827.220 E(IMPR)=173.337 E(VDW )=502.054 E(ELEC)=-20394.328 | | E(HARM)=0.000 E(CDIH)=24.772 E(NCS )=0.000 E(NOE )=74.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3388.159 E(kin)=8570.989 temperature=498.597 | | Etotal =-11959.148 grad(E)=35.827 E(BOND)=3199.184 E(ANGL)=2578.364 | | E(DIHE)=1835.540 E(IMPR)=176.453 E(VDW )=492.592 E(ELEC)=-20354.571 | | E(HARM)=0.000 E(CDIH)=22.728 E(NCS )=0.000 E(NOE )=90.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.380 E(kin)=54.398 temperature=3.164 | | Etotal =62.408 grad(E)=0.241 E(BOND)=81.188 E(ANGL)=44.246 | | E(DIHE)=12.303 E(IMPR)=6.480 E(VDW )=19.056 E(ELEC)=64.892 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=9.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3650.160 E(kin)=8582.618 temperature=499.274 | | Etotal =-12232.777 grad(E)=35.847 E(BOND)=3242.548 E(ANGL)=2615.412 | | E(DIHE)=1844.818 E(IMPR)=180.296 E(VDW )=675.030 E(ELEC)=-20905.683 | | E(HARM)=0.000 E(CDIH)=20.562 E(NCS )=0.000 E(NOE )=94.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=481.632 E(kin)=73.146 temperature=4.255 | | Etotal =454.796 grad(E)=0.501 E(BOND)=90.894 E(ANGL)=84.650 | | E(DIHE)=21.805 E(IMPR)=11.841 E(VDW )=241.015 E(ELEC)=603.065 | | E(HARM)=0.000 E(CDIH)=5.250 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 737085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3406.495 E(kin)=8691.070 temperature=505.583 | | Etotal =-12097.565 grad(E)=35.794 E(BOND)=3176.869 E(ANGL)=2602.809 | | E(DIHE)=1817.117 E(IMPR)=186.706 E(VDW )=567.161 E(ELEC)=-20551.131 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=84.731 | | 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)=-3358.433 E(kin)=8610.956 temperature=500.923 | | Etotal =-11969.389 grad(E)=35.855 E(BOND)=3188.917 E(ANGL)=2564.166 | | E(DIHE)=1821.737 E(IMPR)=181.521 E(VDW )=501.271 E(ELEC)=-20334.351 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=85.440 | | 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)=28.724 E(kin)=56.137 temperature=3.266 | | Etotal =64.068 grad(E)=0.328 E(BOND)=69.048 E(ANGL)=42.733 | | E(DIHE)=10.698 E(IMPR)=9.495 E(VDW )=25.194 E(ELEC)=84.409 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3640.436 E(kin)=8583.562 temperature=499.329 | | Etotal =-12223.998 grad(E)=35.848 E(BOND)=3240.760 E(ANGL)=2613.704 | | E(DIHE)=1844.049 E(IMPR)=180.336 E(VDW )=669.238 E(ELEC)=-20886.638 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=93.947 | | 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 1500 steps ----------------------- | E(kin)+E(total)=476.452 E(kin)=72.821 temperature=4.236 | | Etotal =449.797 grad(E)=0.496 E(BOND)=90.763 E(ANGL)=84.097 | | E(DIHE)=21.922 E(IMPR)=11.772 E(VDW )=239.052 E(ELEC)=601.930 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=10.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3393.173 E(kin)=8556.178 temperature=497.736 | | Etotal =-11949.350 grad(E)=35.974 E(BOND)=3258.871 E(ANGL)=2491.173 | | E(DIHE)=1825.646 E(IMPR)=186.184 E(VDW )=663.936 E(ELEC)=-20495.899 | | E(HARM)=0.000 E(CDIH)=27.982 E(NCS )=0.000 E(NOE )=92.756 | | 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)=-3492.150 E(kin)=8589.526 temperature=499.676 | | Etotal =-12081.675 grad(E)=35.753 E(BOND)=3185.461 E(ANGL)=2562.597 | | E(DIHE)=1815.203 E(IMPR)=181.537 E(VDW )=565.361 E(ELEC)=-20503.880 | | E(HARM)=0.000 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=91.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.301 E(kin)=62.130 temperature=3.614 | | Etotal =78.613 grad(E)=0.264 E(BOND)=62.553 E(ANGL)=46.204 | | E(DIHE)=8.436 E(IMPR)=4.410 E(VDW )=47.297 E(ELEC)=49.798 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3635.652 E(kin)=8583.755 temperature=499.340 | | Etotal =-12219.407 grad(E)=35.845 E(BOND)=3238.976 E(ANGL)=2612.055 | | E(DIHE)=1843.118 E(IMPR)=180.375 E(VDW )=665.887 E(ELEC)=-20874.291 | | E(HARM)=0.000 E(CDIH)=20.598 E(NCS )=0.000 E(NOE )=93.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=469.510 E(kin)=72.509 temperature=4.218 | | Etotal =443.421 grad(E)=0.491 E(BOND)=90.520 E(ANGL)=83.633 | | E(DIHE)=22.211 E(IMPR)=11.610 E(VDW )=236.033 E(ELEC)=596.058 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=10.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3421.175 E(kin)=8632.326 temperature=502.166 | | Etotal =-12053.501 grad(E)=35.439 E(BOND)=3205.856 E(ANGL)=2497.137 | | E(DIHE)=1836.702 E(IMPR)=187.999 E(VDW )=479.575 E(ELEC)=-20389.407 | | E(HARM)=0.000 E(CDIH)=24.759 E(NCS )=0.000 E(NOE )=103.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3419.168 E(kin)=8599.195 temperature=500.238 | | Etotal =-12018.363 grad(E)=35.852 E(BOND)=3193.796 E(ANGL)=2559.302 | | E(DIHE)=1833.042 E(IMPR)=178.682 E(VDW )=549.481 E(ELEC)=-20442.862 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=89.231 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.724 E(kin)=49.417 temperature=2.875 | | Etotal =51.184 grad(E)=0.293 E(BOND)=55.720 E(ANGL)=42.634 | | E(DIHE)=10.030 E(IMPR)=6.031 E(VDW )=41.016 E(ELEC)=50.634 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3628.887 E(kin)=8584.237 temperature=499.368 | | Etotal =-12213.124 grad(E)=35.845 E(BOND)=3237.564 E(ANGL)=2610.407 | | E(DIHE)=1842.803 E(IMPR)=180.322 E(VDW )=662.249 E(ELEC)=-20860.809 | | E(HARM)=0.000 E(CDIH)=20.609 E(NCS )=0.000 E(NOE )=93.730 | | 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 1600 steps ----------------------- | E(kin)+E(total)=463.664 E(kin)=71.950 temperature=4.186 | | Etotal =437.931 grad(E)=0.486 E(BOND)=89.981 E(ANGL)=83.168 | | E(DIHE)=22.003 E(IMPR)=11.480 E(VDW )=233.309 E(ELEC)=591.521 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=10.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3471.391 E(kin)=8626.225 temperature=501.811 | | Etotal =-12097.616 grad(E)=35.914 E(BOND)=3241.677 E(ANGL)=2529.193 | | E(DIHE)=1826.158 E(IMPR)=182.695 E(VDW )=510.577 E(ELEC)=-20491.072 | | E(HARM)=0.000 E(CDIH)=21.451 E(NCS )=0.000 E(NOE )=81.705 | | 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)=-3463.061 E(kin)=8602.516 temperature=500.432 | | Etotal =-12065.578 grad(E)=35.741 E(BOND)=3188.305 E(ANGL)=2559.543 | | E(DIHE)=1830.970 E(IMPR)=175.217 E(VDW )=452.949 E(ELEC)=-20385.652 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=92.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.031 E(kin)=40.079 temperature=2.332 | | Etotal =42.608 grad(E)=0.266 E(BOND)=78.146 E(ANGL)=39.158 | | E(DIHE)=4.745 E(IMPR)=4.830 E(VDW )=42.546 E(ELEC)=70.777 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=5.832 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3623.862 E(kin)=8584.791 temperature=499.400 | | Etotal =-12208.653 grad(E)=35.842 E(BOND)=3236.072 E(ANGL)=2608.865 | | E(DIHE)=1842.445 E(IMPR)=180.167 E(VDW )=655.907 E(ELEC)=-20846.411 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=93.687 | | 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 1650 steps ----------------------- | E(kin)+E(total)=457.483 E(kin)=71.263 temperature=4.146 | | Etotal =432.049 grad(E)=0.481 E(BOND)=90.042 E(ANGL)=82.643 | | E(DIHE)=21.778 E(IMPR)=11.370 E(VDW )=232.650 E(ELEC)=588.286 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=10.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3400.589 E(kin)=8614.772 temperature=501.144 | | Etotal =-12015.360 grad(E)=35.876 E(BOND)=3159.567 E(ANGL)=2560.065 | | E(DIHE)=1843.928 E(IMPR)=195.587 E(VDW )=581.329 E(ELEC)=-20451.682 | | E(HARM)=0.000 E(CDIH)=17.897 E(NCS )=0.000 E(NOE )=77.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.831 E(kin)=8586.852 temperature=499.520 | | Etotal =-12031.683 grad(E)=35.659 E(BOND)=3172.162 E(ANGL)=2567.401 | | E(DIHE)=1837.816 E(IMPR)=181.834 E(VDW )=535.005 E(ELEC)=-20434.270 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=90.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.835 E(kin)=57.766 temperature=3.360 | | Etotal =78.087 grad(E)=0.223 E(BOND)=86.571 E(ANGL)=35.138 | | E(DIHE)=8.180 E(IMPR)=8.495 E(VDW )=24.679 E(ELEC)=79.111 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3618.596 E(kin)=8584.852 temperature=499.404 | | Etotal =-12203.448 grad(E)=35.836 E(BOND)=3234.192 E(ANGL)=2607.646 | | E(DIHE)=1842.309 E(IMPR)=180.217 E(VDW )=652.351 E(ELEC)=-20834.289 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=93.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=451.828 E(kin)=70.903 temperature=4.125 | | Etotal =426.907 grad(E)=0.476 E(BOND)=90.588 E(ANGL)=81.941 | | E(DIHE)=21.515 E(IMPR)=11.299 E(VDW )=230.150 E(ELEC)=583.896 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=10.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3375.743 E(kin)=8672.313 temperature=504.492 | | Etotal =-12048.057 grad(E)=35.772 E(BOND)=3072.499 E(ANGL)=2594.203 | | E(DIHE)=1833.600 E(IMPR)=168.036 E(VDW )=544.152 E(ELEC)=-20371.730 | | E(HARM)=0.000 E(CDIH)=18.005 E(NCS )=0.000 E(NOE )=93.179 | | 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)=-3398.464 E(kin)=8593.967 temperature=499.934 | | Etotal =-11992.432 grad(E)=35.727 E(BOND)=3177.685 E(ANGL)=2590.891 | | E(DIHE)=1836.104 E(IMPR)=179.142 E(VDW )=568.638 E(ELEC)=-20459.050 | | E(HARM)=0.000 E(CDIH)=23.437 E(NCS )=0.000 E(NOE )=90.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.492 E(kin)=64.328 temperature=3.742 | | Etotal =65.971 grad(E)=0.280 E(BOND)=76.627 E(ANGL)=45.325 | | E(DIHE)=7.084 E(IMPR)=9.723 E(VDW )=45.137 E(ELEC)=78.241 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=10.310 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3612.307 E(kin)=8585.112 temperature=499.419 | | Etotal =-12197.419 grad(E)=35.833 E(BOND)=3232.577 E(ANGL)=2607.167 | | E(DIHE)=1842.131 E(IMPR)=180.186 E(VDW )=649.959 E(ELEC)=-20823.568 | | E(HARM)=0.000 E(CDIH)=20.609 E(NCS )=0.000 E(NOE )=93.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=446.862 E(kin)=70.740 temperature=4.115 | | Etotal =422.378 grad(E)=0.472 E(BOND)=90.709 E(ANGL)=81.173 | | E(DIHE)=21.265 E(IMPR)=11.259 E(VDW )=227.395 E(ELEC)=579.031 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=10.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3548.709 E(kin)=8573.814 temperature=498.762 | | Etotal =-12122.523 grad(E)=35.450 E(BOND)=3113.021 E(ANGL)=2554.475 | | E(DIHE)=1840.159 E(IMPR)=184.941 E(VDW )=453.304 E(ELEC)=-20377.537 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=96.319 | | 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)=-3436.430 E(kin)=8612.531 temperature=501.014 | | Etotal =-12048.961 grad(E)=35.699 E(BOND)=3160.672 E(ANGL)=2578.127 | | E(DIHE)=1830.011 E(IMPR)=184.967 E(VDW )=482.755 E(ELEC)=-20388.852 | | E(HARM)=0.000 E(CDIH)=18.907 E(NCS )=0.000 E(NOE )=84.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.751 E(kin)=65.663 temperature=3.820 | | Etotal =90.102 grad(E)=0.285 E(BOND)=79.790 E(ANGL)=49.210 | | E(DIHE)=7.888 E(IMPR)=6.499 E(VDW )=25.315 E(ELEC)=55.141 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=9.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3607.421 E(kin)=8585.874 temperature=499.463 | | Etotal =-12193.295 grad(E)=35.829 E(BOND)=3230.580 E(ANGL)=2606.360 | | E(DIHE)=1841.795 E(IMPR)=180.319 E(VDW )=645.314 E(ELEC)=-20811.492 | | E(HARM)=0.000 E(CDIH)=20.562 E(NCS )=0.000 E(NOE )=93.267 | | 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 1800 steps ----------------------- | E(kin)+E(total)=441.668 E(kin)=70.748 temperature=4.116 | | Etotal =417.454 grad(E)=0.469 E(BOND)=91.192 E(ANGL)=80.598 | | E(DIHE)=21.102 E(IMPR)=11.182 E(VDW )=225.931 E(ELEC)=575.458 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=10.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3574.370 E(kin)=8594.004 temperature=499.936 | | Etotal =-12168.374 grad(E)=35.345 E(BOND)=3067.909 E(ANGL)=2559.720 | | E(DIHE)=1888.133 E(IMPR)=185.571 E(VDW )=649.966 E(ELEC)=-20645.721 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=106.260 | | 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)=-3538.577 E(kin)=8599.622 temperature=500.263 | | Etotal =-12138.200 grad(E)=35.607 E(BOND)=3144.715 E(ANGL)=2565.126 | | E(DIHE)=1848.583 E(IMPR)=184.731 E(VDW )=540.189 E(ELEC)=-20534.022 | | E(HARM)=0.000 E(CDIH)=18.262 E(NCS )=0.000 E(NOE )=94.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.228 E(kin)=56.797 temperature=3.304 | | Etotal =58.014 grad(E)=0.230 E(BOND)=79.322 E(ANGL)=44.288 | | E(DIHE)=24.986 E(IMPR)=8.011 E(VDW )=76.266 E(ELEC)=131.488 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=11.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3605.561 E(kin)=8586.245 temperature=499.485 | | Etotal =-12191.806 grad(E)=35.823 E(BOND)=3228.259 E(ANGL)=2605.246 | | E(DIHE)=1841.978 E(IMPR)=180.438 E(VDW )=642.473 E(ELEC)=-20803.993 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=93.293 | | 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 1850 steps ----------------------- | E(kin)+E(total)=435.817 E(kin)=70.442 temperature=4.098 | | Etotal =411.982 grad(E)=0.465 E(BOND)=91.952 E(ANGL)=80.114 | | E(DIHE)=21.245 E(IMPR)=11.131 E(VDW )=223.860 E(ELEC)=569.819 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=10.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3527.284 E(kin)=8510.164 temperature=495.059 | | Etotal =-12037.449 grad(E)=35.438 E(BOND)=3181.915 E(ANGL)=2613.923 | | E(DIHE)=1830.798 E(IMPR)=190.947 E(VDW )=613.642 E(ELEC)=-20559.353 | | E(HARM)=0.000 E(CDIH)=13.694 E(NCS )=0.000 E(NOE )=76.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3532.676 E(kin)=8586.361 temperature=499.492 | | Etotal =-12119.037 grad(E)=35.566 E(BOND)=3148.409 E(ANGL)=2597.280 | | E(DIHE)=1847.503 E(IMPR)=184.713 E(VDW )=599.025 E(ELEC)=-20607.424 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=93.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.772 E(kin)=53.698 temperature=3.124 | | Etotal =53.037 grad(E)=0.220 E(BOND)=70.670 E(ANGL)=39.058 | | E(DIHE)=17.428 E(IMPR)=6.182 E(VDW )=30.595 E(ELEC)=48.396 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=10.254 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3603.643 E(kin)=8586.248 temperature=499.485 | | Etotal =-12189.891 grad(E)=35.817 E(BOND)=3226.158 E(ANGL)=2605.036 | | E(DIHE)=1842.124 E(IMPR)=180.550 E(VDW )=641.330 E(ELEC)=-20798.820 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=93.306 | | 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 1900 steps ----------------------- | E(kin)+E(total)=430.212 E(kin)=70.053 temperature=4.075 | | Etotal =406.783 grad(E)=0.462 E(BOND)=92.344 E(ANGL)=79.316 | | E(DIHE)=21.172 E(IMPR)=11.050 E(VDW )=221.060 E(ELEC)=563.206 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=10.616 | | 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 744673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3485.326 E(kin)=8673.619 temperature=504.568 | | Etotal =-12158.945 grad(E)=35.224 E(BOND)=3049.823 E(ANGL)=2506.311 | | E(DIHE)=1827.728 E(IMPR)=190.252 E(VDW )=512.410 E(ELEC)=-20349.581 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=82.607 | | 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)=-3497.655 E(kin)=8593.950 temperature=499.933 | | Etotal =-12091.605 grad(E)=35.574 E(BOND)=3153.815 E(ANGL)=2573.093 | | E(DIHE)=1836.330 E(IMPR)=192.738 E(VDW )=549.724 E(ELEC)=-20499.307 | | E(HARM)=0.000 E(CDIH)=16.621 E(NCS )=0.000 E(NOE )=85.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.809 E(kin)=55.742 temperature=3.243 | | Etotal =60.781 grad(E)=0.273 E(BOND)=68.781 E(ANGL)=43.462 | | E(DIHE)=7.538 E(IMPR)=4.379 E(VDW )=33.033 E(ELEC)=76.760 | | E(HARM)=0.000 E(CDIH)=6.076 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3600.925 E(kin)=8586.446 temperature=499.497 | | Etotal =-12187.371 grad(E)=35.810 E(BOND)=3224.303 E(ANGL)=2604.217 | | E(DIHE)=1841.975 E(IMPR)=180.863 E(VDW )=638.981 E(ELEC)=-20791.140 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=93.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=425.019 E(kin)=69.733 temperature=4.057 | | Etotal =401.952 grad(E)=0.460 E(BOND)=92.525 E(ANGL)=78.764 | | E(DIHE)=20.954 E(IMPR)=11.099 E(VDW )=218.751 E(ELEC)=558.086 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=10.606 | | 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 743620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3363.941 E(kin)=8643.667 temperature=502.825 | | Etotal =-12007.607 grad(E)=35.483 E(BOND)=3040.358 E(ANGL)=2588.934 | | E(DIHE)=1854.598 E(IMPR)=185.202 E(VDW )=546.814 E(ELEC)=-20335.436 | | E(HARM)=0.000 E(CDIH)=22.019 E(NCS )=0.000 E(NOE )=89.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3433.368 E(kin)=8578.944 temperature=499.060 | | Etotal =-12012.312 grad(E)=35.658 E(BOND)=3151.118 E(ANGL)=2539.740 | | E(DIHE)=1843.706 E(IMPR)=182.745 E(VDW )=508.022 E(ELEC)=-20352.259 | | E(HARM)=0.000 E(CDIH)=20.985 E(NCS )=0.000 E(NOE )=93.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.899 E(kin)=50.990 temperature=2.966 | | Etotal =73.356 grad(E)=0.334 E(BOND)=75.528 E(ANGL)=60.040 | | E(DIHE)=10.880 E(IMPR)=3.994 E(VDW )=28.288 E(ELEC)=65.374 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=6.152 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3596.736 E(kin)=8586.258 temperature=499.486 | | Etotal =-12182.994 grad(E)=35.807 E(BOND)=3222.474 E(ANGL)=2602.605 | | E(DIHE)=1842.018 E(IMPR)=180.910 E(VDW )=635.707 E(ELEC)=-20780.168 | | E(HARM)=0.000 E(CDIH)=20.343 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 2000 steps ----------------------- | E(kin)+E(total)=420.565 E(kin)=69.336 temperature=4.033 | | Etotal =398.005 grad(E)=0.458 E(BOND)=92.844 E(ANGL)=78.994 | | E(DIHE)=20.763 E(IMPR)=10.981 E(VDW )=217.011 E(ELEC)=555.405 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.02843 0.00160 -0.01979 ang. mom. [amu A/ps] : -80893.00059-202828.53068 101276.32641 kin. ener. [Kcal/mol] : 0.41436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 742919 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)=-480.023 E(kin)=8781.193 temperature=510.826 | | Etotal =-9261.216 grad(E)=44.853 E(BOND)=4413.405 E(ANGL)=2651.799 | | E(DIHE)=3090.997 E(IMPR)=259.283 E(VDW )=546.814 E(ELEC)=-20335.436 | | E(HARM)=0.000 E(CDIH)=22.019 E(NCS )=0.000 E(NOE )=89.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1978.980 E(kin)=8605.464 temperature=500.603 | | Etotal =-10584.444 grad(E)=39.458 E(BOND)=3265.862 E(ANGL)=2556.940 | | E(DIHE)=2897.608 E(IMPR)=238.214 E(VDW )=540.654 E(ELEC)=-20183.633 | | E(HARM)=0.000 E(CDIH)=22.223 E(NCS )=0.000 E(NOE )=77.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1683.268 E(kin)=8764.544 temperature=509.857 | | Etotal =-10447.812 grad(E)=39.781 E(BOND)=3355.954 E(ANGL)=2566.051 | | E(DIHE)=2978.778 E(IMPR)=242.884 E(VDW )=545.574 E(ELEC)=-20260.730 | | E(HARM)=0.000 E(CDIH)=26.705 E(NCS )=0.000 E(NOE )=96.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=347.958 E(kin)=267.782 temperature=15.578 | | Etotal =192.078 grad(E)=0.975 E(BOND)=153.593 E(ANGL)=79.768 | | E(DIHE)=51.796 E(IMPR)=9.633 E(VDW )=24.688 E(ELEC)=76.626 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2109.389 E(kin)=8710.199 temperature=506.696 | | Etotal =-10819.588 grad(E)=38.688 E(BOND)=3187.687 E(ANGL)=2514.149 | | E(DIHE)=2920.382 E(IMPR)=236.656 E(VDW )=532.289 E(ELEC)=-20336.104 | | E(HARM)=0.000 E(CDIH)=34.944 E(NCS )=0.000 E(NOE )=90.410 | | 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)=-2076.118 E(kin)=8613.040 temperature=501.044 | | Etotal =-10689.157 grad(E)=39.215 E(BOND)=3259.738 E(ANGL)=2547.366 | | E(DIHE)=2928.522 E(IMPR)=236.242 E(VDW )=526.938 E(ELEC)=-20312.832 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=100.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.236 E(kin)=79.222 temperature=4.609 | | Etotal =79.159 grad(E)=0.338 E(BOND)=80.740 E(ANGL)=28.965 | | E(DIHE)=19.778 E(IMPR)=6.728 E(VDW )=22.255 E(ELEC)=55.118 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=10.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1879.693 E(kin)=8688.792 temperature=505.450 | | Etotal =-10568.485 grad(E)=39.498 E(BOND)=3307.846 E(ANGL)=2556.709 | | E(DIHE)=2953.650 E(IMPR)=239.563 E(VDW )=536.256 E(ELEC)=-20286.781 | | E(HARM)=0.000 E(CDIH)=25.332 E(NCS )=0.000 E(NOE )=98.941 | | 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 100 steps ----------------------- | E(kin)+E(total)=316.247 E(kin)=211.495 temperature=12.303 | | Etotal =190.110 grad(E)=0.782 E(BOND)=131.792 E(ANGL)=60.731 | | E(DIHE)=46.566 E(IMPR)=8.948 E(VDW )=25.282 E(ELEC)=71.648 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2207.790 E(kin)=8569.655 temperature=498.520 | | Etotal =-10777.445 grad(E)=39.008 E(BOND)=3157.793 E(ANGL)=2557.243 | | E(DIHE)=2933.182 E(IMPR)=222.451 E(VDW )=567.153 E(ELEC)=-20343.507 | | E(HARM)=0.000 E(CDIH)=26.446 E(NCS )=0.000 E(NOE )=101.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.142 E(kin)=8605.930 temperature=500.630 | | Etotal =-10795.073 grad(E)=38.979 E(BOND)=3223.429 E(ANGL)=2515.537 | | E(DIHE)=2920.210 E(IMPR)=236.318 E(VDW )=543.935 E(ELEC)=-20363.018 | | E(HARM)=0.000 E(CDIH)=23.237 E(NCS )=0.000 E(NOE )=105.278 | | 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)=49.774 E(kin)=74.605 temperature=4.340 | | Etotal =81.115 grad(E)=0.311 E(BOND)=75.694 E(ANGL)=38.484 | | E(DIHE)=14.709 E(IMPR)=8.943 E(VDW )=20.976 E(ELEC)=60.602 | | E(HARM)=0.000 E(CDIH)=4.304 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 150 steps ----------------------------- | E(kin)+E(total)=-1982.843 E(kin)=8661.171 temperature=503.844 | | Etotal =-10644.014 grad(E)=39.325 E(BOND)=3279.707 E(ANGL)=2542.985 | | E(DIHE)=2942.503 E(IMPR)=238.481 E(VDW )=538.816 E(ELEC)=-20312.193 | | E(HARM)=0.000 E(CDIH)=24.634 E(NCS )=0.000 E(NOE )=101.053 | | 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)=297.960 E(kin)=182.212 temperature=10.600 | | Etotal =194.158 grad(E)=0.707 E(BOND)=122.772 E(ANGL)=57.699 | | E(DIHE)=42.026 E(IMPR)=9.076 E(VDW )=24.206 E(ELEC)=77.059 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2239.544 E(kin)=8520.090 temperature=495.637 | | Etotal =-10759.634 grad(E)=39.100 E(BOND)=3194.044 E(ANGL)=2530.168 | | E(DIHE)=2896.925 E(IMPR)=230.304 E(VDW )=499.621 E(ELEC)=-20255.719 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=123.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.683 E(kin)=8599.113 temperature=500.234 | | Etotal =-10843.796 grad(E)=38.833 E(BOND)=3197.961 E(ANGL)=2534.377 | | E(DIHE)=2915.091 E(IMPR)=232.619 E(VDW )=525.950 E(ELEC)=-20370.942 | | E(HARM)=0.000 E(CDIH)=23.085 E(NCS )=0.000 E(NOE )=98.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.989 E(kin)=68.068 temperature=3.960 | | Etotal =68.869 grad(E)=0.248 E(BOND)=75.085 E(ANGL)=39.282 | | E(DIHE)=11.784 E(IMPR)=8.892 E(VDW )=32.984 E(ELEC)=64.384 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2048.303 E(kin)=8645.657 temperature=502.941 | | Etotal =-10693.960 grad(E)=39.202 E(BOND)=3259.270 E(ANGL)=2540.833 | | E(DIHE)=2935.650 E(IMPR)=237.016 E(VDW )=535.599 E(ELEC)=-20326.880 | | E(HARM)=0.000 E(CDIH)=24.246 E(NCS )=0.000 E(NOE )=100.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=282.334 E(kin)=163.650 temperature=9.520 | | Etotal =192.204 grad(E)=0.660 E(BOND)=118.182 E(ANGL)=53.819 | | E(DIHE)=38.733 E(IMPR)=9.380 E(VDW )=27.248 E(ELEC)=78.339 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=9.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00999 0.03121 0.04002 ang. mom. [amu A/ps] : 163518.11980-201667.26139 -41241.63424 kin. ener. [Kcal/mol] : 0.92185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2661.200 E(kin)=8013.904 temperature=466.190 | | Etotal =-10675.104 grad(E)=38.414 E(BOND)=3123.404 E(ANGL)=2593.217 | | E(DIHE)=2896.925 E(IMPR)=322.425 E(VDW )=499.621 E(ELEC)=-20255.719 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=123.911 | | 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 743407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3026.444 E(kin)=8134.767 temperature=473.221 | | Etotal =-11161.210 grad(E)=36.555 E(BOND)=2775.276 E(ANGL)=2502.687 | | E(DIHE)=2901.391 E(IMPR)=268.272 E(VDW )=516.639 E(ELEC)=-20237.129 | | E(HARM)=0.000 E(CDIH)=21.502 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.035 E(kin)=8208.411 temperature=477.505 | | Etotal =-11161.446 grad(E)=36.433 E(BOND)=2861.093 E(ANGL)=2410.305 | | E(DIHE)=2903.146 E(IMPR)=284.839 E(VDW )=494.560 E(ELEC)=-20232.436 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=97.306 | | 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 50 steps ----------------------- | E(kin)+E(total)=98.427 E(kin)=93.906 temperature=5.463 | | Etotal =89.818 grad(E)=0.506 E(BOND)=75.270 E(ANGL)=51.677 | | E(DIHE)=14.005 E(IMPR)=11.065 E(VDW )=29.208 E(ELEC)=37.213 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=10.589 | | 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 743137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3049.667 E(kin)=8038.683 temperature=467.632 | | Etotal =-11088.349 grad(E)=36.382 E(BOND)=2779.785 E(ANGL)=2475.610 | | E(DIHE)=2934.383 E(IMPR)=256.933 E(VDW )=396.766 E(ELEC)=-20053.429 | | E(HARM)=0.000 E(CDIH)=25.090 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3008.282 E(kin)=8165.265 temperature=474.995 | | Etotal =-11173.547 grad(E)=36.361 E(BOND)=2851.311 E(ANGL)=2411.034 | | E(DIHE)=2919.801 E(IMPR)=263.324 E(VDW )=477.589 E(ELEC)=-20221.112 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=100.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.306 E(kin)=58.488 temperature=3.402 | | Etotal =59.179 grad(E)=0.160 E(BOND)=58.612 E(ANGL)=54.116 | | E(DIHE)=17.381 E(IMPR)=8.088 E(VDW )=53.438 E(ELEC)=66.768 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2980.658 E(kin)=8186.838 temperature=476.250 | | Etotal =-11167.496 grad(E)=36.397 E(BOND)=2856.202 E(ANGL)=2410.669 | | E(DIHE)=2911.474 E(IMPR)=274.082 E(VDW )=486.074 E(ELEC)=-20226.774 | | E(HARM)=0.000 E(CDIH)=21.983 E(NCS )=0.000 E(NOE )=98.794 | | 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 100 steps ----------------------- | E(kin)+E(total)=77.694 E(kin)=81.148 temperature=4.721 | | Etotal =76.297 grad(E)=0.377 E(BOND)=67.634 E(ANGL)=52.912 | | E(DIHE)=17.846 E(IMPR)=14.479 E(VDW )=43.891 E(ELEC)=54.346 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=10.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3021.227 E(kin)=8242.794 temperature=479.506 | | Etotal =-11264.021 grad(E)=35.932 E(BOND)=2769.887 E(ANGL)=2410.542 | | E(DIHE)=2878.459 E(IMPR)=264.989 E(VDW )=563.503 E(ELEC)=-20281.961 | | E(HARM)=0.000 E(CDIH)=33.292 E(NCS )=0.000 E(NOE )=97.267 | | 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)=-2985.711 E(kin)=8166.566 temperature=475.071 | | Etotal =-11152.276 grad(E)=36.340 E(BOND)=2848.858 E(ANGL)=2399.265 | | E(DIHE)=2900.731 E(IMPR)=263.679 E(VDW )=499.429 E(ELEC)=-20187.126 | | E(HARM)=0.000 E(CDIH)=22.184 E(NCS )=0.000 E(NOE )=100.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.714 E(kin)=55.899 temperature=3.252 | | Etotal =58.342 grad(E)=0.296 E(BOND)=67.076 E(ANGL)=39.907 | | E(DIHE)=19.448 E(IMPR)=5.188 E(VDW )=67.776 E(ELEC)=78.480 | | E(HARM)=0.000 E(CDIH)=7.098 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 150 steps ----------------------------- | E(kin)+E(total)=-2982.343 E(kin)=8180.081 temperature=475.857 | | Etotal =-11162.423 grad(E)=36.378 E(BOND)=2853.754 E(ANGL)=2406.868 | | E(DIHE)=2907.893 E(IMPR)=270.614 E(VDW )=490.526 E(ELEC)=-20213.558 | | E(HARM)=0.000 E(CDIH)=22.050 E(NCS )=0.000 E(NOE )=99.431 | | 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 150 steps ----------------------- | E(kin)+E(total)=64.942 E(kin)=74.316 temperature=4.323 | | Etotal =71.182 grad(E)=0.353 E(BOND)=67.538 E(ANGL)=49.256 | | E(DIHE)=19.080 E(IMPR)=13.144 E(VDW )=53.433 E(ELEC)=66.116 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2993.481 E(kin)=8221.428 temperature=478.263 | | Etotal =-11214.909 grad(E)=36.157 E(BOND)=2794.317 E(ANGL)=2342.975 | | E(DIHE)=2909.697 E(IMPR)=260.405 E(VDW )=442.334 E(ELEC)=-20097.709 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=116.284 | | 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)=-3003.542 E(kin)=8162.521 temperature=474.836 | | Etotal =-11166.062 grad(E)=36.285 E(BOND)=2850.244 E(ANGL)=2396.086 | | E(DIHE)=2906.112 E(IMPR)=258.603 E(VDW )=501.034 E(ELEC)=-20207.128 | | E(HARM)=0.000 E(CDIH)=22.971 E(NCS )=0.000 E(NOE )=106.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.460 E(kin)=35.138 temperature=2.044 | | Etotal =36.471 grad(E)=0.183 E(BOND)=50.607 E(ANGL)=37.811 | | E(DIHE)=10.226 E(IMPR)=7.517 E(VDW )=43.665 E(ELEC)=66.090 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2987.642 E(kin)=8175.691 temperature=475.602 | | Etotal =-11163.333 grad(E)=36.355 E(BOND)=2852.876 E(ANGL)=2404.172 | | E(DIHE)=2907.448 E(IMPR)=267.611 E(VDW )=493.153 E(ELEC)=-20211.950 | | E(HARM)=0.000 E(CDIH)=22.280 E(NCS )=0.000 E(NOE )=101.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=57.650 E(kin)=67.146 temperature=3.906 | | Etotal =64.306 grad(E)=0.321 E(BOND)=63.746 E(ANGL)=46.892 | | E(DIHE)=17.314 E(IMPR)=13.067 E(VDW )=51.368 E(ELEC)=66.168 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.02687 0.01542 0.02401 ang. mom. [amu A/ps] : 88622.75108 -66290.21347 -47822.71670 kin. ener. [Kcal/mol] : 0.52944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3417.464 E(kin)=7688.234 temperature=447.245 | | Etotal =-11105.697 grad(E)=35.666 E(BOND)=2737.229 E(ANGL)=2405.112 | | E(DIHE)=2909.697 E(IMPR)=364.568 E(VDW )=442.334 E(ELEC)=-20097.709 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=116.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3878.217 E(kin)=7661.246 temperature=445.675 | | Etotal =-11539.463 grad(E)=34.479 E(BOND)=2645.678 E(ANGL)=2232.525 | | E(DIHE)=2886.279 E(IMPR)=305.835 E(VDW )=596.314 E(ELEC)=-20336.056 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=109.474 | | 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)=-3698.777 E(kin)=7789.351 temperature=453.128 | | Etotal =-11488.128 grad(E)=34.486 E(BOND)=2654.123 E(ANGL)=2230.399 | | E(DIHE)=2904.594 E(IMPR)=306.615 E(VDW )=532.390 E(ELEC)=-20232.573 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=97.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.330 E(kin)=68.210 temperature=3.968 | | Etotal =121.063 grad(E)=0.322 E(BOND)=52.463 E(ANGL)=54.862 | | E(DIHE)=13.395 E(IMPR)=16.121 E(VDW )=45.400 E(ELEC)=79.535 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=10.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3872.270 E(kin)=7731.867 temperature=449.784 | | Etotal =-11604.137 grad(E)=34.464 E(BOND)=2649.495 E(ANGL)=2201.556 | | E(DIHE)=2911.006 E(IMPR)=273.456 E(VDW )=498.925 E(ELEC)=-20264.686 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=112.095 | | 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)=-3880.372 E(kin)=7736.719 temperature=450.066 | | Etotal =-11617.091 grad(E)=34.308 E(BOND)=2629.528 E(ANGL)=2213.587 | | E(DIHE)=2896.094 E(IMPR)=288.585 E(VDW )=598.829 E(ELEC)=-20361.061 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=100.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.865 E(kin)=46.600 temperature=2.711 | | Etotal =48.983 grad(E)=0.166 E(BOND)=62.684 E(ANGL)=29.013 | | E(DIHE)=11.711 E(IMPR)=6.525 E(VDW )=64.552 E(ELEC)=78.528 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=8.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3789.575 E(kin)=7763.035 temperature=451.597 | | Etotal =-11552.609 grad(E)=34.397 E(BOND)=2641.825 E(ANGL)=2221.993 | | E(DIHE)=2900.344 E(IMPR)=297.600 E(VDW )=565.609 E(ELEC)=-20296.817 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=98.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.061 E(kin)=64.067 temperature=3.727 | | Etotal =112.631 grad(E)=0.272 E(BOND)=59.094 E(ANGL)=44.682 | | E(DIHE)=13.280 E(IMPR)=15.248 E(VDW )=64.943 E(ELEC)=101.851 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3950.749 E(kin)=7730.867 temperature=449.725 | | Etotal =-11681.616 grad(E)=34.111 E(BOND)=2611.201 E(ANGL)=2188.730 | | E(DIHE)=2875.928 E(IMPR)=291.287 E(VDW )=489.627 E(ELEC)=-20256.512 | | E(HARM)=0.000 E(CDIH)=21.140 E(NCS )=0.000 E(NOE )=96.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3935.857 E(kin)=7744.699 temperature=450.530 | | Etotal =-11680.556 grad(E)=34.195 E(BOND)=2618.381 E(ANGL)=2186.151 | | E(DIHE)=2888.564 E(IMPR)=278.627 E(VDW )=511.954 E(ELEC)=-20287.974 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=104.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.495 E(kin)=43.736 temperature=2.544 | | Etotal =44.195 grad(E)=0.145 E(BOND)=48.218 E(ANGL)=38.506 | | E(DIHE)=10.967 E(IMPR)=12.838 E(VDW )=40.866 E(ELEC)=39.192 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=6.824 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3838.336 E(kin)=7756.923 temperature=451.241 | | Etotal =-11595.258 grad(E)=34.330 E(BOND)=2634.010 E(ANGL)=2210.045 | | E(DIHE)=2896.418 E(IMPR)=291.276 E(VDW )=547.724 E(ELEC)=-20293.869 | | E(HARM)=0.000 E(CDIH)=18.461 E(NCS )=0.000 E(NOE )=100.677 | | 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)=128.517 E(kin)=58.726 temperature=3.416 | | Etotal =112.898 grad(E)=0.255 E(BOND)=56.791 E(ANGL)=45.942 | | E(DIHE)=13.730 E(IMPR)=17.027 E(VDW )=63.310 E(ELEC)=86.285 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=9.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3891.886 E(kin)=7745.396 temperature=450.571 | | Etotal =-11637.281 grad(E)=34.000 E(BOND)=2659.830 E(ANGL)=2159.220 | | E(DIHE)=2904.870 E(IMPR)=295.851 E(VDW )=518.364 E(ELEC)=-20274.916 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=82.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3879.306 E(kin)=7729.335 temperature=449.636 | | Etotal =-11608.641 grad(E)=34.242 E(BOND)=2626.479 E(ANGL)=2191.624 | | E(DIHE)=2901.846 E(IMPR)=285.865 E(VDW )=511.841 E(ELEC)=-20251.799 | | E(HARM)=0.000 E(CDIH)=21.919 E(NCS )=0.000 E(NOE )=103.585 | | 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)=28.502 E(kin)=41.593 temperature=2.420 | | Etotal =41.808 grad(E)=0.208 E(BOND)=44.566 E(ANGL)=33.352 | | E(DIHE)=8.546 E(IMPR)=8.025 E(VDW )=26.605 E(ELEC)=29.940 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=8.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3848.578 E(kin)=7750.026 temperature=450.840 | | Etotal =-11598.604 grad(E)=34.308 E(BOND)=2632.128 E(ANGL)=2205.440 | | E(DIHE)=2897.775 E(IMPR)=289.923 E(VDW )=538.754 E(ELEC)=-20283.352 | | E(HARM)=0.000 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=101.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.601 E(kin)=56.229 temperature=3.271 | | Etotal =100.150 grad(E)=0.247 E(BOND)=54.093 E(ANGL)=43.872 | | E(DIHE)=12.851 E(IMPR)=15.461 E(VDW )=58.519 E(ELEC)=78.357 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=9.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.02295 -0.08793 -0.04100 ang. mom. [amu A/ps] : -67524.31743 233835.49125-102990.46287 kin. ener. [Kcal/mol] : 3.42515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4203.458 E(kin)=7307.242 temperature=425.082 | | Etotal =-11510.700 grad(E)=33.664 E(BOND)=2612.136 E(ANGL)=2215.155 | | E(DIHE)=2904.870 E(IMPR)=414.192 E(VDW )=518.364 E(ELEC)=-20274.916 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=82.052 | | 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 742712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4712.465 E(kin)=7373.541 temperature=428.939 | | Etotal =-12086.006 grad(E)=32.369 E(BOND)=2420.854 E(ANGL)=2033.518 | | E(DIHE)=2867.448 E(IMPR)=312.692 E(VDW )=527.127 E(ELEC)=-20365.052 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=96.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4593.353 E(kin)=7368.909 temperature=428.669 | | Etotal =-11962.262 grad(E)=32.737 E(BOND)=2439.155 E(ANGL)=2086.237 | | E(DIHE)=2893.216 E(IMPR)=323.836 E(VDW )=536.126 E(ELEC)=-20361.924 | | E(HARM)=0.000 E(CDIH)=17.717 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.039 E(kin)=81.279 temperature=4.728 | | Etotal =111.090 grad(E)=0.367 E(BOND)=48.840 E(ANGL)=49.916 | | E(DIHE)=8.271 E(IMPR)=24.584 E(VDW )=34.560 E(ELEC)=66.857 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=9.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4756.886 E(kin)=7288.091 temperature=423.968 | | Etotal =-12044.978 grad(E)=32.485 E(BOND)=2433.004 E(ANGL)=2019.854 | | E(DIHE)=2883.875 E(IMPR)=289.987 E(VDW )=552.456 E(ELEC)=-20334.912 | | E(HARM)=0.000 E(CDIH)=17.700 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4775.442 E(kin)=7308.213 temperature=425.138 | | Etotal =-12083.655 grad(E)=32.541 E(BOND)=2417.535 E(ANGL)=2049.380 | | E(DIHE)=2890.905 E(IMPR)=299.476 E(VDW )=552.192 E(ELEC)=-20413.697 | | E(HARM)=0.000 E(CDIH)=17.063 E(NCS )=0.000 E(NOE )=103.491 | | 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)=19.650 E(kin)=49.059 temperature=2.854 | | Etotal =47.464 grad(E)=0.216 E(BOND)=51.355 E(ANGL)=31.818 | | E(DIHE)=13.667 E(IMPR)=9.346 E(VDW )=18.930 E(ELEC)=40.332 | | E(HARM)=0.000 E(CDIH)=5.042 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4684.397 E(kin)=7338.561 temperature=426.904 | | Etotal =-12022.958 grad(E)=32.639 E(BOND)=2428.345 E(ANGL)=2067.809 | | E(DIHE)=2892.060 E(IMPR)=311.656 E(VDW )=544.159 E(ELEC)=-20387.811 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=103.434 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.181 E(kin)=73.672 temperature=4.286 | | Etotal =104.791 grad(E)=0.317 E(BOND)=51.266 E(ANGL)=45.734 | | E(DIHE)=11.355 E(IMPR)=22.231 E(VDW )=28.998 E(ELEC)=60.979 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=8.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4833.917 E(kin)=7304.419 temperature=424.918 | | Etotal =-12138.336 grad(E)=32.540 E(BOND)=2397.220 E(ANGL)=2024.636 | | E(DIHE)=2895.002 E(IMPR)=307.520 E(VDW )=574.274 E(ELEC)=-20468.885 | | E(HARM)=0.000 E(CDIH)=28.317 E(NCS )=0.000 E(NOE )=103.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4783.820 E(kin)=7316.783 temperature=425.637 | | Etotal =-12100.603 grad(E)=32.538 E(BOND)=2416.189 E(ANGL)=2047.127 | | E(DIHE)=2885.592 E(IMPR)=292.516 E(VDW )=563.247 E(ELEC)=-20429.067 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=106.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.488 E(kin)=36.582 temperature=2.128 | | Etotal =40.172 grad(E)=0.171 E(BOND)=39.320 E(ANGL)=40.485 | | E(DIHE)=6.616 E(IMPR)=12.632 E(VDW )=19.083 E(ELEC)=51.655 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=9.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4717.538 E(kin)=7331.302 temperature=426.482 | | Etotal =-12048.840 grad(E)=32.605 E(BOND)=2424.293 E(ANGL)=2060.915 | | E(DIHE)=2889.904 E(IMPR)=305.276 E(VDW )=550.521 E(ELEC)=-20401.563 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=104.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.453 E(kin)=64.574 temperature=3.756 | | Etotal =95.908 grad(E)=0.281 E(BOND)=47.962 E(ANGL)=45.120 | | E(DIHE)=10.480 E(IMPR)=21.542 E(VDW )=27.622 E(ELEC)=61.209 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=9.431 | | 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 741820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4772.020 E(kin)=7338.741 temperature=426.914 | | Etotal =-12110.761 grad(E)=32.592 E(BOND)=2430.267 E(ANGL)=2013.998 | | E(DIHE)=2917.427 E(IMPR)=340.681 E(VDW )=554.997 E(ELEC)=-20481.445 | | E(HARM)=0.000 E(CDIH)=19.023 E(NCS )=0.000 E(NOE )=94.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4795.891 E(kin)=7298.969 temperature=424.601 | | Etotal =-12094.860 grad(E)=32.566 E(BOND)=2423.795 E(ANGL)=2052.899 | | E(DIHE)=2901.368 E(IMPR)=314.689 E(VDW )=543.911 E(ELEC)=-20444.829 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=96.586 | | 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)=29.765 E(kin)=35.167 temperature=2.046 | | Etotal =42.072 grad(E)=0.165 E(BOND)=26.320 E(ANGL)=30.602 | | E(DIHE)=10.938 E(IMPR)=16.022 E(VDW )=17.105 E(ELEC)=42.961 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=5.635 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4737.126 E(kin)=7323.218 temperature=426.011 | | Etotal =-12060.345 grad(E)=32.595 E(BOND)=2424.168 E(ANGL)=2058.911 | | E(DIHE)=2892.770 E(IMPR)=307.629 E(VDW )=548.869 E(ELEC)=-20412.379 | | E(HARM)=0.000 E(CDIH)=17.146 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 200 steps ----------------------- | E(kin)+E(total)=115.609 E(kin)=60.271 temperature=3.506 | | Etotal =87.968 grad(E)=0.257 E(BOND)=43.571 E(ANGL)=42.107 | | E(DIHE)=11.702 E(IMPR)=20.709 E(VDW )=25.565 E(ELEC)=60.186 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=9.299 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.02032 0.02483 -0.03749 ang. mom. [amu A/ps] :-198699.71639 31940.74783 -3819.15128 kin. ener. [Kcal/mol] : 0.83893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5075.944 E(kin)=6888.612 temperature=400.729 | | Etotal =-11964.556 grad(E)=32.363 E(BOND)=2385.561 E(ANGL)=2068.637 | | E(DIHE)=2917.427 E(IMPR)=476.953 E(VDW )=554.997 E(ELEC)=-20481.445 | | E(HARM)=0.000 E(CDIH)=19.023 E(NCS )=0.000 E(NOE )=94.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5529.382 E(kin)=6871.533 temperature=399.736 | | Etotal =-12400.916 grad(E)=31.244 E(BOND)=2282.776 E(ANGL)=1937.060 | | E(DIHE)=2903.322 E(IMPR)=332.165 E(VDW )=517.953 E(ELEC)=-20483.139 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=93.765 | | 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)=-5399.533 E(kin)=6929.921 temperature=403.132 | | Etotal =-12329.454 grad(E)=31.564 E(BOND)=2322.354 E(ANGL)=1964.345 | | E(DIHE)=2902.053 E(IMPR)=338.726 E(VDW )=481.408 E(ELEC)=-20447.148 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=93.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.515 E(kin)=63.840 temperature=3.714 | | Etotal =102.598 grad(E)=0.324 E(BOND)=37.458 E(ANGL)=42.584 | | E(DIHE)=12.018 E(IMPR)=29.523 E(VDW )=32.782 E(ELEC)=38.376 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=3.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5574.009 E(kin)=6851.708 temperature=398.582 | | Etotal =-12425.718 grad(E)=31.228 E(BOND)=2344.884 E(ANGL)=1863.223 | | E(DIHE)=2910.098 E(IMPR)=321.122 E(VDW )=560.617 E(ELEC)=-20533.692 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=89.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5550.603 E(kin)=6880.782 temperature=400.274 | | Etotal =-12431.385 grad(E)=31.384 E(BOND)=2313.161 E(ANGL)=1917.059 | | E(DIHE)=2891.417 E(IMPR)=317.052 E(VDW )=537.248 E(ELEC)=-20522.698 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=97.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.647 E(kin)=37.676 temperature=2.192 | | Etotal =43.885 grad(E)=0.218 E(BOND)=43.852 E(ANGL)=31.782 | | E(DIHE)=9.462 E(IMPR)=10.504 E(VDW )=20.725 E(ELEC)=38.322 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=6.344 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5475.068 E(kin)=6905.351 temperature=401.703 | | Etotal =-12380.420 grad(E)=31.474 E(BOND)=2317.758 E(ANGL)=1940.702 | | E(DIHE)=2896.735 E(IMPR)=327.889 E(VDW )=509.328 E(ELEC)=-20484.923 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=95.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.462 E(kin)=57.889 temperature=3.368 | | Etotal =93.934 grad(E)=0.290 E(BOND)=41.039 E(ANGL)=44.393 | | E(DIHE)=12.052 E(IMPR)=24.666 E(VDW )=39.136 E(ELEC)=53.829 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.424 | | 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 744158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5707.160 E(kin)=6919.354 temperature=402.517 | | Etotal =-12626.514 grad(E)=31.331 E(BOND)=2280.997 E(ANGL)=1936.166 | | E(DIHE)=2883.486 E(IMPR)=338.997 E(VDW )=578.026 E(ELEC)=-20747.976 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=89.084 | | 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)=-5594.707 E(kin)=6895.524 temperature=401.131 | | Etotal =-12490.231 grad(E)=31.337 E(BOND)=2313.014 E(ANGL)=1927.788 | | E(DIHE)=2896.350 E(IMPR)=318.785 E(VDW )=640.476 E(ELEC)=-20698.942 | | E(HARM)=0.000 E(CDIH)=17.133 E(NCS )=0.000 E(NOE )=95.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.690 E(kin)=40.688 temperature=2.367 | | Etotal =77.822 grad(E)=0.205 E(BOND)=41.025 E(ANGL)=29.281 | | E(DIHE)=8.638 E(IMPR)=11.578 E(VDW )=41.367 E(ELEC)=80.720 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=11.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5514.948 E(kin)=6902.076 temperature=401.512 | | Etotal =-12417.023 grad(E)=31.428 E(BOND)=2316.176 E(ANGL)=1936.397 | | E(DIHE)=2896.607 E(IMPR)=324.854 E(VDW )=553.044 E(ELEC)=-20556.262 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=95.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.748 E(kin)=52.985 temperature=3.082 | | Etotal =102.863 grad(E)=0.273 E(BOND)=41.095 E(ANGL)=40.456 | | E(DIHE)=11.034 E(IMPR)=21.650 E(VDW )=73.578 E(ELEC)=119.509 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=7.957 | | 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 745672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5716.707 E(kin)=6839.609 temperature=397.879 | | Etotal =-12556.317 grad(E)=31.535 E(BOND)=2249.369 E(ANGL)=1965.876 | | E(DIHE)=2906.558 E(IMPR)=349.948 E(VDW )=644.482 E(ELEC)=-20794.152 | | E(HARM)=0.000 E(CDIH)=19.086 E(NCS )=0.000 E(NOE )=102.517 | | 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)=-5755.184 E(kin)=6875.280 temperature=399.954 | | Etotal =-12630.464 grad(E)=31.149 E(BOND)=2291.388 E(ANGL)=1925.666 | | E(DIHE)=2885.956 E(IMPR)=332.121 E(VDW )=590.973 E(ELEC)=-20768.224 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=95.013 | | 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)=27.438 E(kin)=43.154 temperature=2.510 | | Etotal =48.195 grad(E)=0.191 E(BOND)=43.344 E(ANGL)=29.388 | | E(DIHE)=9.137 E(IMPR)=12.858 E(VDW )=40.618 E(ELEC)=43.349 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=7.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5575.007 E(kin)=6895.377 temperature=401.123 | | Etotal =-12470.383 grad(E)=31.358 E(BOND)=2309.979 E(ANGL)=1933.715 | | E(DIHE)=2893.944 E(IMPR)=326.671 E(VDW )=562.526 E(ELEC)=-20609.253 | | E(HARM)=0.000 E(CDIH)=16.680 E(NCS )=0.000 E(NOE )=95.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.527 E(kin)=52.017 temperature=3.026 | | Etotal =130.607 grad(E)=0.282 E(BOND)=43.029 E(ANGL)=38.276 | | E(DIHE)=11.552 E(IMPR)=20.069 E(VDW )=68.865 E(ELEC)=140.020 | | E(HARM)=0.000 E(CDIH)=3.923 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.02962 0.08456 -0.04492 ang. mom. [amu A/ps] : -26408.96215 241327.79364-154131.46121 kin. ener. [Kcal/mol] : 3.46153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6031.704 E(kin)=6369.176 temperature=370.512 | | Etotal =-12400.880 grad(E)=31.413 E(BOND)=2211.441 E(ANGL)=2019.261 | | E(DIHE)=2906.558 E(IMPR)=489.927 E(VDW )=644.482 E(ELEC)=-20794.152 | | E(HARM)=0.000 E(CDIH)=19.086 E(NCS )=0.000 E(NOE )=102.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6472.594 E(kin)=6501.010 temperature=378.181 | | Etotal =-12973.604 grad(E)=30.182 E(BOND)=2162.805 E(ANGL)=1828.665 | | E(DIHE)=2868.437 E(IMPR)=333.728 E(VDW )=568.103 E(ELEC)=-20843.689 | | E(HARM)=0.000 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=94.800 | | 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)=-6289.715 E(kin)=6502.148 temperature=378.247 | | Etotal =-12791.863 grad(E)=30.454 E(BOND)=2213.854 E(ANGL)=1857.927 | | E(DIHE)=2889.436 E(IMPR)=350.471 E(VDW )=649.381 E(ELEC)=-20865.867 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=96.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.464 E(kin)=42.156 temperature=2.452 | | Etotal =128.309 grad(E)=0.305 E(BOND)=35.615 E(ANGL)=46.025 | | E(DIHE)=11.908 E(IMPR)=37.741 E(VDW )=50.977 E(ELEC)=47.410 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=5.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6564.931 E(kin)=6456.814 temperature=375.610 | | Etotal =-13021.745 grad(E)=30.066 E(BOND)=2188.102 E(ANGL)=1773.627 | | E(DIHE)=2889.110 E(IMPR)=308.999 E(VDW )=626.011 E(ELEC)=-20919.683 | | E(HARM)=0.000 E(CDIH)=18.311 E(NCS )=0.000 E(NOE )=93.778 | | 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)=-6532.641 E(kin)=6456.263 temperature=375.578 | | Etotal =-12988.905 grad(E)=30.187 E(BOND)=2189.449 E(ANGL)=1807.298 | | E(DIHE)=2886.294 E(IMPR)=319.980 E(VDW )=637.810 E(ELEC)=-20944.094 | | E(HARM)=0.000 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=97.897 | | 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)=35.650 E(kin)=33.310 temperature=1.938 | | Etotal =45.580 grad(E)=0.205 E(BOND)=40.343 E(ANGL)=33.753 | | E(DIHE)=10.393 E(IMPR)=11.367 E(VDW )=35.207 E(ELEC)=37.837 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=7.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6411.178 E(kin)=6479.206 temperature=376.913 | | Etotal =-12890.384 grad(E)=30.321 E(BOND)=2201.651 E(ANGL)=1832.613 | | E(DIHE)=2887.865 E(IMPR)=335.226 E(VDW )=643.596 E(ELEC)=-20904.981 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=97.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.474 E(kin)=44.381 temperature=2.582 | | Etotal =137.756 grad(E)=0.292 E(BOND)=39.961 E(ANGL)=47.640 | | E(DIHE)=11.286 E(IMPR)=31.768 E(VDW )=44.187 E(ELEC)=58.048 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=6.395 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6677.989 E(kin)=6479.144 temperature=376.909 | | Etotal =-13157.132 grad(E)=29.769 E(BOND)=2091.834 E(ANGL)=1780.706 | | E(DIHE)=2892.714 E(IMPR)=331.260 E(VDW )=633.507 E(ELEC)=-20989.089 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=84.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6639.579 E(kin)=6460.103 temperature=375.802 | | Etotal =-13099.682 grad(E)=30.084 E(BOND)=2178.598 E(ANGL)=1793.436 | | E(DIHE)=2894.740 E(IMPR)=321.932 E(VDW )=653.828 E(ELEC)=-21052.016 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=96.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.295 E(kin)=27.612 temperature=1.606 | | Etotal =40.280 grad(E)=0.134 E(BOND)=31.101 E(ANGL)=30.084 | | E(DIHE)=4.929 E(IMPR)=13.690 E(VDW )=30.748 E(ELEC)=32.564 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6487.312 E(kin)=6472.838 temperature=376.542 | | Etotal =-12960.150 grad(E)=30.242 E(BOND)=2193.967 E(ANGL)=1819.554 | | E(DIHE)=2890.157 E(IMPR)=330.794 E(VDW )=647.007 E(ELEC)=-20953.992 | | E(HARM)=0.000 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=96.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.853 E(kin)=40.600 temperature=2.362 | | Etotal =151.415 grad(E)=0.275 E(BOND)=38.796 E(ANGL)=46.431 | | E(DIHE)=10.174 E(IMPR)=27.831 E(VDW )=40.498 E(ELEC)=86.047 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=6.204 | | 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 745885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6653.919 E(kin)=6380.999 temperature=371.200 | | Etotal =-13034.918 grad(E)=30.323 E(BOND)=2156.485 E(ANGL)=1812.820 | | E(DIHE)=2894.097 E(IMPR)=346.692 E(VDW )=573.486 E(ELEC)=-20917.679 | | E(HARM)=0.000 E(CDIH)=19.819 E(NCS )=0.000 E(NOE )=79.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6670.524 E(kin)=6442.371 temperature=374.770 | | Etotal =-13112.895 grad(E)=30.043 E(BOND)=2168.229 E(ANGL)=1787.848 | | E(DIHE)=2905.288 E(IMPR)=320.362 E(VDW )=577.696 E(ELEC)=-20986.447 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=97.750 | | 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)=16.286 E(kin)=36.979 temperature=2.151 | | Etotal =38.545 grad(E)=0.188 E(BOND)=39.657 E(ANGL)=26.818 | | E(DIHE)=12.221 E(IMPR)=18.417 E(VDW )=15.250 E(ELEC)=48.122 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6533.115 E(kin)=6465.221 temperature=376.099 | | Etotal =-12998.336 grad(E)=30.192 E(BOND)=2187.533 E(ANGL)=1811.627 | | E(DIHE)=2893.940 E(IMPR)=328.186 E(VDW )=629.679 E(ELEC)=-20962.106 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=97.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.325 E(kin)=41.859 temperature=2.435 | | Etotal =148.125 grad(E)=0.270 E(BOND)=40.574 E(ANGL)=44.555 | | E(DIHE)=12.566 E(IMPR)=26.194 E(VDW )=46.786 E(ELEC)=79.558 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=6.888 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.00581 0.02779 -0.00733 ang. mom. [amu A/ps] : -17004.90361 26547.13981 6891.18128 kin. ener. [Kcal/mol] : 0.29626 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6717.348 E(kin)=6163.009 temperature=358.519 | | Etotal =-12880.357 grad(E)=30.285 E(BOND)=2120.709 E(ANGL)=1864.481 | | E(DIHE)=2894.097 E(IMPR)=485.369 E(VDW )=573.486 E(ELEC)=-20917.679 | | E(HARM)=0.000 E(CDIH)=19.819 E(NCS )=0.000 E(NOE )=79.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7489.787 E(kin)=5990.890 temperature=348.506 | | Etotal =-13480.677 grad(E)=29.013 E(BOND)=2040.369 E(ANGL)=1688.373 | | E(DIHE)=2880.354 E(IMPR)=322.883 E(VDW )=593.874 E(ELEC)=-21128.207 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=102.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7240.447 E(kin)=6107.169 temperature=355.270 | | Etotal =-13347.616 grad(E)=29.315 E(BOND)=2097.263 E(ANGL)=1712.661 | | E(DIHE)=2909.453 E(IMPR)=337.427 E(VDW )=566.310 E(ELEC)=-21085.128 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=98.075 | | 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)=221.043 E(kin)=67.023 temperature=3.899 | | Etotal =163.821 grad(E)=0.315 E(BOND)=36.835 E(ANGL)=45.637 | | E(DIHE)=17.118 E(IMPR)=35.270 E(VDW )=13.256 E(ELEC)=66.553 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=7.756 | | 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 747972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7536.285 E(kin)=6077.539 temperature=353.547 | | Etotal =-13613.824 grad(E)=28.724 E(BOND)=2029.446 E(ANGL)=1682.643 | | E(DIHE)=2883.099 E(IMPR)=317.334 E(VDW )=622.335 E(ELEC)=-21264.359 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=102.187 | | 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)=-7463.956 E(kin)=6023.729 temperature=350.417 | | Etotal =-13487.686 grad(E)=29.066 E(BOND)=2072.401 E(ANGL)=1688.451 | | E(DIHE)=2879.864 E(IMPR)=322.897 E(VDW )=659.004 E(ELEC)=-21222.665 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=97.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.933 E(kin)=37.122 temperature=2.159 | | Etotal =51.836 grad(E)=0.201 E(BOND)=28.278 E(ANGL)=28.860 | | E(DIHE)=8.883 E(IMPR)=11.395 E(VDW )=27.464 E(ELEC)=40.930 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7352.202 E(kin)=6065.449 temperature=352.844 | | Etotal =-13417.651 grad(E)=29.191 E(BOND)=2084.832 E(ANGL)=1700.556 | | E(DIHE)=2894.658 E(IMPR)=330.162 E(VDW )=612.657 E(ELEC)=-21153.896 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=97.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.230 E(kin)=68.379 temperature=3.978 | | Etotal =140.239 grad(E)=0.292 E(BOND)=35.111 E(ANGL)=40.054 | | E(DIHE)=20.121 E(IMPR)=27.197 E(VDW )=51.118 E(ELEC)=88.212 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=7.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7720.076 E(kin)=6028.842 temperature=350.714 | | Etotal =-13748.919 grad(E)=28.954 E(BOND)=2080.429 E(ANGL)=1671.772 | | E(DIHE)=2878.511 E(IMPR)=329.978 E(VDW )=688.872 E(ELEC)=-21501.139 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=90.521 | | 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)=-7629.617 E(kin)=6039.533 temperature=351.336 | | Etotal =-13669.150 grad(E)=28.870 E(BOND)=2071.198 E(ANGL)=1681.448 | | E(DIHE)=2877.686 E(IMPR)=309.442 E(VDW )=681.401 E(ELEC)=-21398.547 | | E(HARM)=0.000 E(CDIH)=15.521 E(NCS )=0.000 E(NOE )=92.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.289 E(kin)=33.862 temperature=1.970 | | Etotal =53.710 grad(E)=0.238 E(BOND)=34.924 E(ANGL)=27.302 | | E(DIHE)=8.950 E(IMPR)=8.855 E(VDW )=33.861 E(ELEC)=57.307 | | E(HARM)=0.000 E(CDIH)=3.497 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 150 steps ----------------------------- | E(kin)+E(total)=-7444.673 E(kin)=6056.810 temperature=352.341 | | Etotal =-13501.484 grad(E)=29.084 E(BOND)=2080.287 E(ANGL)=1694.187 | | E(DIHE)=2889.001 E(IMPR)=323.255 E(VDW )=635.572 E(ELEC)=-21235.446 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=96.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.306 E(kin)=60.403 temperature=3.514 | | Etotal =167.717 grad(E)=0.314 E(BOND)=35.633 E(ANGL)=37.405 | | E(DIHE)=18.990 E(IMPR)=24.793 E(VDW )=56.342 E(ELEC)=139.940 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7582.349 E(kin)=5976.682 temperature=347.680 | | Etotal =-13559.031 grad(E)=29.226 E(BOND)=2107.219 E(ANGL)=1723.981 | | E(DIHE)=2891.805 E(IMPR)=333.328 E(VDW )=847.280 E(ELEC)=-21566.317 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=89.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7679.155 E(kin)=5998.356 temperature=348.941 | | Etotal =-13677.511 grad(E)=28.798 E(BOND)=2064.730 E(ANGL)=1670.709 | | E(DIHE)=2898.475 E(IMPR)=319.566 E(VDW )=761.056 E(ELEC)=-21499.849 | | E(HARM)=0.000 E(CDIH)=15.216 E(NCS )=0.000 E(NOE )=92.585 | | 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)=43.292 E(kin)=39.789 temperature=2.315 | | Etotal =63.542 grad(E)=0.270 E(BOND)=30.866 E(ANGL)=29.555 | | E(DIHE)=7.823 E(IMPR)=13.522 E(VDW )=46.216 E(ELEC)=42.096 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7503.294 E(kin)=6042.197 temperature=351.491 | | Etotal =-13545.491 grad(E)=29.012 E(BOND)=2076.398 E(ANGL)=1688.317 | | E(DIHE)=2891.369 E(IMPR)=322.333 E(VDW )=666.943 E(ELEC)=-21301.547 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=95.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.638 E(kin)=61.424 temperature=3.573 | | Etotal =167.081 grad(E)=0.328 E(BOND)=35.154 E(ANGL)=37.028 | | E(DIHE)=17.395 E(IMPR)=22.567 E(VDW )=76.598 E(ELEC)=168.042 | | E(HARM)=0.000 E(CDIH)=3.173 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.01025 0.03469 0.02171 ang. mom. [amu A/ps] : 201572.97486-108670.57004-153953.46600 kin. ener. [Kcal/mol] : 0.61316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7790.680 E(kin)=5614.847 temperature=326.631 | | Etotal =-13405.527 grad(E)=29.278 E(BOND)=2073.880 E(ANGL)=1777.492 | | E(DIHE)=2891.805 E(IMPR)=466.659 E(VDW )=847.280 E(ELEC)=-21566.317 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=89.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8499.065 E(kin)=5697.947 temperature=331.465 | | Etotal =-14197.012 grad(E)=27.505 E(BOND)=1955.088 E(ANGL)=1493.870 | | E(DIHE)=2865.862 E(IMPR)=309.310 E(VDW )=749.983 E(ELEC)=-21675.553 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=91.068 | | 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)=-8265.305 E(kin)=5674.535 temperature=330.103 | | Etotal =-13939.840 grad(E)=28.108 E(BOND)=1987.616 E(ANGL)=1588.479 | | E(DIHE)=2888.362 E(IMPR)=331.682 E(VDW )=781.538 E(ELEC)=-21620.254 | | E(HARM)=0.000 E(CDIH)=13.465 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.965 E(kin)=67.589 temperature=3.932 | | Etotal =176.547 grad(E)=0.427 E(BOND)=32.193 E(ANGL)=56.812 | | E(DIHE)=13.451 E(IMPR)=35.893 E(VDW )=45.098 E(ELEC)=46.991 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=3.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8598.460 E(kin)=5634.952 temperature=327.800 | | Etotal =-14233.411 grad(E)=27.191 E(BOND)=1950.043 E(ANGL)=1468.865 | | E(DIHE)=2870.837 E(IMPR)=283.247 E(VDW )=813.623 E(ELEC)=-21722.711 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=87.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8590.727 E(kin)=5596.520 temperature=325.565 | | Etotal =-14187.247 grad(E)=27.738 E(BOND)=1944.056 E(ANGL)=1543.132 | | E(DIHE)=2870.611 E(IMPR)=302.119 E(VDW )=722.057 E(ELEC)=-21678.935 | | E(HARM)=0.000 E(CDIH)=16.140 E(NCS )=0.000 E(NOE )=93.572 | | 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)=26.143 E(kin)=41.137 temperature=2.393 | | Etotal =41.074 grad(E)=0.357 E(BOND)=32.597 E(ANGL)=32.065 | | E(DIHE)=6.152 E(IMPR)=15.616 E(VDW )=43.978 E(ELEC)=38.103 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8428.016 E(kin)=5635.527 temperature=327.834 | | Etotal =-14063.544 grad(E)=27.923 E(BOND)=1965.836 E(ANGL)=1565.806 | | E(DIHE)=2879.487 E(IMPR)=316.901 E(VDW )=751.798 E(ELEC)=-21649.594 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=91.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.365 E(kin)=68.205 temperature=3.968 | | Etotal =178.131 grad(E)=0.435 E(BOND)=39.036 E(ANGL)=51.400 | | E(DIHE)=13.718 E(IMPR)=31.378 E(VDW )=53.558 E(ELEC)=51.874 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8680.627 E(kin)=5584.191 temperature=324.847 | | Etotal =-14264.818 grad(E)=27.317 E(BOND)=1917.615 E(ANGL)=1532.639 | | E(DIHE)=2875.116 E(IMPR)=307.801 E(VDW )=848.253 E(ELEC)=-21850.437 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=94.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8664.030 E(kin)=5596.223 temperature=325.547 | | Etotal =-14260.253 grad(E)=27.664 E(BOND)=1946.871 E(ANGL)=1535.096 | | E(DIHE)=2873.458 E(IMPR)=292.112 E(VDW )=786.994 E(ELEC)=-21806.506 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=95.876 | | 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)=29.572 E(kin)=38.855 temperature=2.260 | | Etotal =43.680 grad(E)=0.386 E(BOND)=28.091 E(ANGL)=35.855 | | E(DIHE)=5.174 E(IMPR)=10.792 E(VDW )=26.245 E(ELEC)=41.235 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=8.281 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8506.687 E(kin)=5622.426 temperature=327.072 | | Etotal =-14129.113 grad(E)=27.837 E(BOND)=1959.515 E(ANGL)=1555.569 | | E(DIHE)=2877.477 E(IMPR)=308.638 E(VDW )=763.530 E(ELEC)=-21701.898 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=92.906 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.707 E(kin)=62.831 temperature=3.655 | | Etotal =174.323 grad(E)=0.436 E(BOND)=36.863 E(ANGL)=48.984 | | E(DIHE)=11.935 E(IMPR)=28.840 E(VDW )=49.165 E(ELEC)=88.499 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=6.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8643.686 E(kin)=5576.454 temperature=324.397 | | Etotal =-14220.140 grad(E)=27.850 E(BOND)=1916.053 E(ANGL)=1552.065 | | E(DIHE)=2890.915 E(IMPR)=300.736 E(VDW )=734.176 E(ELEC)=-21727.116 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=93.421 | | 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)=-8648.306 E(kin)=5583.506 temperature=324.808 | | Etotal =-14231.812 grad(E)=27.650 E(BOND)=1939.886 E(ANGL)=1533.087 | | E(DIHE)=2890.212 E(IMPR)=301.166 E(VDW )=747.097 E(ELEC)=-21751.841 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=93.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.602 E(kin)=34.611 temperature=2.013 | | Etotal =36.342 grad(E)=0.292 E(BOND)=28.706 E(ANGL)=27.170 | | E(DIHE)=7.695 E(IMPR)=9.911 E(VDW )=46.482 E(ELEC)=52.067 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8542.092 E(kin)=5612.696 temperature=326.506 | | Etotal =-14154.788 grad(E)=27.790 E(BOND)=1954.607 E(ANGL)=1549.949 | | E(DIHE)=2880.661 E(IMPR)=306.770 E(VDW )=759.421 E(ELEC)=-21714.384 | | E(HARM)=0.000 E(CDIH)=15.053 E(NCS )=0.000 E(NOE )=93.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.751 E(kin)=59.534 temperature=3.463 | | Etotal =158.427 grad(E)=0.413 E(BOND)=36.019 E(ANGL)=45.595 | | E(DIHE)=12.331 E(IMPR)=25.668 E(VDW )=49.027 E(ELEC)=83.782 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=5.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.02786 0.00741 -0.02161 ang. mom. [amu A/ps] :-167486.07689 33004.92680 -60587.23064 kin. ener. [Kcal/mol] : 0.44722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8887.543 E(kin)=5199.925 temperature=302.494 | | Etotal =-14087.468 grad(E)=28.016 E(BOND)=1887.317 E(ANGL)=1595.957 | | E(DIHE)=2890.915 E(IMPR)=418.252 E(VDW )=734.176 E(ELEC)=-21727.116 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=93.421 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9419.384 E(kin)=5202.958 temperature=302.670 | | Etotal =-14622.342 grad(E)=27.275 E(BOND)=1880.121 E(ANGL)=1481.559 | | E(DIHE)=2875.514 E(IMPR)=275.550 E(VDW )=742.493 E(ELEC)=-21984.886 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=91.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9238.791 E(kin)=5222.555 temperature=303.810 | | Etotal =-14461.345 grad(E)=27.383 E(BOND)=1896.500 E(ANGL)=1485.726 | | E(DIHE)=2889.854 E(IMPR)=296.639 E(VDW )=730.459 E(ELEC)=-21869.397 | | E(HARM)=0.000 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=94.162 | | 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)=156.633 E(kin)=47.702 temperature=2.775 | | Etotal =122.932 grad(E)=0.248 E(BOND)=26.469 E(ANGL)=30.511 | | E(DIHE)=13.233 E(IMPR)=28.143 E(VDW )=29.180 E(ELEC)=76.250 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=4.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9541.506 E(kin)=5179.043 temperature=301.279 | | Etotal =-14720.549 grad(E)=27.077 E(BOND)=1838.139 E(ANGL)=1455.802 | | E(DIHE)=2868.560 E(IMPR)=269.991 E(VDW )=831.022 E(ELEC)=-22089.545 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=95.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9526.479 E(kin)=5171.332 temperature=300.830 | | Etotal =-14697.811 grad(E)=27.028 E(BOND)=1868.201 E(ANGL)=1450.927 | | E(DIHE)=2879.268 E(IMPR)=282.010 E(VDW )=819.345 E(ELEC)=-22110.841 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=98.392 | | 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)=40.168 E(kin)=33.740 temperature=1.963 | | Etotal =37.339 grad(E)=0.129 E(BOND)=26.024 E(ANGL)=21.766 | | E(DIHE)=4.744 E(IMPR)=9.675 E(VDW )=56.518 E(ELEC)=74.993 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9382.635 E(kin)=5196.943 temperature=302.320 | | Etotal =-14579.578 grad(E)=27.205 E(BOND)=1882.350 E(ANGL)=1468.326 | | E(DIHE)=2884.561 E(IMPR)=289.325 E(VDW )=774.902 E(ELEC)=-21990.119 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=96.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.752 E(kin)=48.609 temperature=2.828 | | Etotal =149.105 grad(E)=0.266 E(BOND)=29.819 E(ANGL)=31.703 | | E(DIHE)=11.261 E(IMPR)=22.278 E(VDW )=63.230 E(ELEC)=142.453 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=5.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9610.825 E(kin)=5182.940 temperature=301.506 | | Etotal =-14793.765 grad(E)=26.885 E(BOND)=1835.579 E(ANGL)=1448.131 | | E(DIHE)=2887.623 E(IMPR)=292.031 E(VDW )=842.645 E(ELEC)=-22193.625 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=85.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9569.698 E(kin)=5165.772 temperature=300.507 | | Etotal =-14735.470 grad(E)=26.923 E(BOND)=1861.579 E(ANGL)=1452.331 | | E(DIHE)=2869.332 E(IMPR)=277.513 E(VDW )=851.749 E(ELEC)=-22158.045 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=96.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.051 E(kin)=26.757 temperature=1.557 | | Etotal =33.536 grad(E)=0.126 E(BOND)=27.583 E(ANGL)=20.484 | | E(DIHE)=6.906 E(IMPR)=10.819 E(VDW )=13.211 E(ELEC)=32.284 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9444.989 E(kin)=5186.553 temperature=301.716 | | Etotal =-14631.542 grad(E)=27.111 E(BOND)=1875.427 E(ANGL)=1462.995 | | E(DIHE)=2879.484 E(IMPR)=285.387 E(VDW )=800.518 E(ELEC)=-22046.094 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=96.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.341 E(kin)=45.054 temperature=2.621 | | Etotal =143.516 grad(E)=0.265 E(BOND)=30.696 E(ANGL)=29.441 | | E(DIHE)=12.328 E(IMPR)=20.022 E(VDW )=63.528 E(ELEC)=141.924 | | E(HARM)=0.000 E(CDIH)=3.558 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 762986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9702.264 E(kin)=5190.165 temperature=301.926 | | Etotal =-14892.429 grad(E)=26.735 E(BOND)=1850.714 E(ANGL)=1436.352 | | E(DIHE)=2887.845 E(IMPR)=269.802 E(VDW )=921.916 E(ELEC)=-22366.679 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=90.444 | | 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)=-9641.409 E(kin)=5168.575 temperature=300.670 | | Etotal =-14809.984 grad(E)=26.796 E(BOND)=1858.617 E(ANGL)=1453.738 | | E(DIHE)=2890.386 E(IMPR)=284.672 E(VDW )=898.229 E(ELEC)=-22295.994 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=85.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.598 E(kin)=24.395 temperature=1.419 | | Etotal =39.762 grad(E)=0.102 E(BOND)=30.890 E(ANGL)=18.184 | | E(DIHE)=9.114 E(IMPR)=10.242 E(VDW )=32.483 E(ELEC)=61.487 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9494.094 E(kin)=5182.059 temperature=301.454 | | Etotal =-14676.153 grad(E)=27.032 E(BOND)=1871.224 E(ANGL)=1460.680 | | E(DIHE)=2882.210 E(IMPR)=285.209 E(VDW )=824.946 E(ELEC)=-22108.569 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=93.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.727 E(kin)=41.614 temperature=2.421 | | Etotal =147.693 grad(E)=0.272 E(BOND)=31.594 E(ANGL)=27.364 | | E(DIHE)=12.531 E(IMPR)=18.083 E(VDW )=71.280 E(ELEC)=166.617 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=7.149 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.00417 0.01866 0.00259 ang. mom. [amu A/ps] : 22537.49011 -65940.58899-117817.33282 kin. ener. [Kcal/mol] : 0.12827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10152.340 E(kin)=4637.905 temperature=269.799 | | Etotal =-14790.245 grad(E)=26.961 E(BOND)=1822.076 E(ANGL)=1481.273 | | E(DIHE)=2887.845 E(IMPR)=355.704 E(VDW )=921.916 E(ELEC)=-22366.679 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=90.444 | | 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 764865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10523.971 E(kin)=4700.776 temperature=273.457 | | Etotal =-15224.748 grad(E)=26.128 E(BOND)=1777.475 E(ANGL)=1356.754 | | E(DIHE)=2878.100 E(IMPR)=290.255 E(VDW )=865.027 E(ELEC)=-22492.401 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=87.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10367.585 E(kin)=4774.035 temperature=277.718 | | Etotal =-15141.621 grad(E)=25.993 E(BOND)=1789.852 E(ANGL)=1354.032 | | E(DIHE)=2890.101 E(IMPR)=290.815 E(VDW )=871.955 E(ELEC)=-22443.437 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=89.007 | | 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)=133.511 E(kin)=39.753 temperature=2.313 | | Etotal =125.343 grad(E)=0.378 E(BOND)=25.108 E(ANGL)=38.025 | | E(DIHE)=9.542 E(IMPR)=15.835 E(VDW )=24.402 E(ELEC)=44.133 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10597.739 E(kin)=4752.683 temperature=276.476 | | Etotal =-15350.422 grad(E)=25.680 E(BOND)=1798.180 E(ANGL)=1296.173 | | E(DIHE)=2895.090 E(IMPR)=268.952 E(VDW )=910.650 E(ELEC)=-22627.446 | | E(HARM)=0.000 E(CDIH)=15.606 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)=-10569.776 E(kin)=4737.164 temperature=275.574 | | Etotal =-15306.940 grad(E)=25.718 E(BOND)=1768.498 E(ANGL)=1307.731 | | E(DIHE)=2889.003 E(IMPR)=266.902 E(VDW )=887.124 E(ELEC)=-22533.591 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=94.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.435 E(kin)=36.240 temperature=2.108 | | Etotal =44.228 grad(E)=0.337 E(BOND)=20.991 E(ANGL)=28.728 | | E(DIHE)=5.929 E(IMPR)=11.996 E(VDW )=23.792 E(ELEC)=37.338 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=4.510 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10468.681 E(kin)=4755.600 temperature=276.646 | | Etotal =-15224.280 grad(E)=25.856 E(BOND)=1779.175 E(ANGL)=1330.882 | | E(DIHE)=2889.552 E(IMPR)=278.859 E(VDW )=879.539 E(ELEC)=-22488.514 | | E(HARM)=0.000 E(CDIH)=14.530 E(NCS )=0.000 E(NOE )=91.697 | | 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)=139.675 E(kin)=42.269 temperature=2.459 | | Etotal =125.165 grad(E)=0.383 E(BOND)=25.486 E(ANGL)=40.884 | | E(DIHE)=7.963 E(IMPR)=18.447 E(VDW )=25.264 E(ELEC)=60.851 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10671.573 E(kin)=4718.465 temperature=274.486 | | Etotal =-15390.038 grad(E)=25.401 E(BOND)=1765.096 E(ANGL)=1310.543 | | E(DIHE)=2898.633 E(IMPR)=285.576 E(VDW )=937.018 E(ELEC)=-22689.875 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=91.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10657.190 E(kin)=4734.625 temperature=275.426 | | Etotal =-15391.815 grad(E)=25.628 E(BOND)=1765.108 E(ANGL)=1306.408 | | E(DIHE)=2894.955 E(IMPR)=270.494 E(VDW )=938.039 E(ELEC)=-22674.922 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=94.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.831 E(kin)=30.199 temperature=1.757 | | Etotal =29.575 grad(E)=0.265 E(BOND)=23.821 E(ANGL)=24.121 | | E(DIHE)=5.508 E(IMPR)=9.115 E(VDW )=19.152 E(ELEC)=18.625 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=6.955 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10531.517 E(kin)=4748.608 temperature=276.239 | | Etotal =-15280.125 grad(E)=25.780 E(BOND)=1774.486 E(ANGL)=1322.724 | | E(DIHE)=2891.353 E(IMPR)=276.070 E(VDW )=899.039 E(ELEC)=-22550.650 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=92.522 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.945 E(kin)=39.911 temperature=2.322 | | Etotal =130.280 grad(E)=0.364 E(BOND)=25.810 E(ANGL)=37.966 | | E(DIHE)=7.673 E(IMPR)=16.435 E(VDW )=36.170 E(ELEC)=101.519 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=5.846 | | 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 769859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10671.285 E(kin)=4768.234 temperature=277.381 | | Etotal =-15439.519 grad(E)=25.439 E(BOND)=1746.790 E(ANGL)=1352.430 | | E(DIHE)=2877.969 E(IMPR)=270.129 E(VDW )=846.537 E(ELEC)=-22641.706 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=95.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.407 E(kin)=4728.570 temperature=275.074 | | Etotal =-15404.977 grad(E)=25.606 E(BOND)=1757.625 E(ANGL)=1332.640 | | E(DIHE)=2894.995 E(IMPR)=280.015 E(VDW )=931.918 E(ELEC)=-22705.099 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=90.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.845 E(kin)=20.291 temperature=1.180 | | Etotal =22.496 grad(E)=0.116 E(BOND)=25.000 E(ANGL)=23.298 | | E(DIHE)=6.383 E(IMPR)=11.097 E(VDW )=39.403 E(ELEC)=39.724 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=7.152 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10567.740 E(kin)=4743.599 temperature=275.948 | | Etotal =-15311.338 grad(E)=25.736 E(BOND)=1770.271 E(ANGL)=1325.203 | | E(DIHE)=2892.263 E(IMPR)=277.057 E(VDW )=907.259 E(ELEC)=-22589.262 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=91.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.478 E(kin)=37.052 temperature=2.155 | | Etotal =125.614 grad(E)=0.330 E(BOND)=26.630 E(ANGL)=35.145 | | E(DIHE)=7.538 E(IMPR)=15.372 E(VDW )=39.649 E(ELEC)=112.235 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.01697 0.01314 0.02821 ang. mom. [amu A/ps] : 108477.52804 -67557.69338-132718.84476 kin. ener. [Kcal/mol] : 0.43290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10980.465 E(kin)=4352.761 temperature=253.212 | | Etotal =-15333.226 grad(E)=25.884 E(BOND)=1720.554 E(ANGL)=1397.779 | | E(DIHE)=2877.969 E(IMPR)=357.309 E(VDW )=846.537 E(ELEC)=-22641.706 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=95.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11500.272 E(kin)=4287.412 temperature=249.410 | | Etotal =-15787.684 grad(E)=25.000 E(BOND)=1700.717 E(ANGL)=1235.896 | | E(DIHE)=2914.583 E(IMPR)=252.860 E(VDW )=990.803 E(ELEC)=-22990.537 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=95.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11322.762 E(kin)=4359.282 temperature=253.591 | | Etotal =-15682.044 grad(E)=25.278 E(BOND)=1695.315 E(ANGL)=1272.828 | | E(DIHE)=2900.060 E(IMPR)=273.383 E(VDW )=908.810 E(ELEC)=-22838.389 | | E(HARM)=0.000 E(CDIH)=12.483 E(NCS )=0.000 E(NOE )=93.466 | | 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)=164.059 E(kin)=46.842 temperature=2.725 | | Etotal =132.146 grad(E)=0.263 E(BOND)=21.938 E(ANGL)=38.319 | | E(DIHE)=9.557 E(IMPR)=20.910 E(VDW )=44.966 E(ELEC)=118.850 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11636.825 E(kin)=4339.363 temperature=252.432 | | Etotal =-15976.188 grad(E)=24.672 E(BOND)=1645.150 E(ANGL)=1223.602 | | E(DIHE)=2880.269 E(IMPR)=250.132 E(VDW )=976.196 E(ELEC)=-23054.871 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=95.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11569.864 E(kin)=4315.943 temperature=251.070 | | Etotal =-15885.808 grad(E)=24.895 E(BOND)=1667.865 E(ANGL)=1217.799 | | E(DIHE)=2900.411 E(IMPR)=260.881 E(VDW )=983.773 E(ELEC)=-23022.530 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=93.242 | | 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)=39.187 E(kin)=23.730 temperature=1.380 | | Etotal =44.046 grad(E)=0.212 E(BOND)=20.668 E(ANGL)=18.284 | | E(DIHE)=9.364 E(IMPR)=8.909 E(VDW )=12.204 E(ELEC)=31.850 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11446.313 E(kin)=4337.613 temperature=252.331 | | Etotal =-15783.926 grad(E)=25.087 E(BOND)=1681.590 E(ANGL)=1245.314 | | E(DIHE)=2900.236 E(IMPR)=267.132 E(VDW )=946.291 E(ELEC)=-22930.459 | | E(HARM)=0.000 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=93.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.728 E(kin)=42.991 temperature=2.501 | | Etotal =141.708 grad(E)=0.306 E(BOND)=25.349 E(ANGL)=40.723 | | E(DIHE)=9.463 E(IMPR)=17.245 E(VDW )=49.903 E(ELEC)=126.676 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11717.647 E(kin)=4335.268 temperature=252.194 | | Etotal =-16052.915 grad(E)=24.675 E(BOND)=1673.786 E(ANGL)=1221.238 | | E(DIHE)=2870.543 E(IMPR)=254.174 E(VDW )=993.901 E(ELEC)=-23174.842 | | E(HARM)=0.000 E(CDIH)=15.408 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11663.268 E(kin)=4307.675 temperature=250.589 | | Etotal =-15970.943 grad(E)=24.739 E(BOND)=1655.120 E(ANGL)=1238.783 | | E(DIHE)=2877.871 E(IMPR)=255.092 E(VDW )=1008.641 E(ELEC)=-23110.560 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=91.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.564 E(kin)=22.139 temperature=1.288 | | Etotal =35.740 grad(E)=0.175 E(BOND)=22.549 E(ANGL)=26.062 | | E(DIHE)=6.019 E(IMPR)=7.949 E(VDW )=18.181 E(ELEC)=55.591 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=4.145 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11518.631 E(kin)=4327.634 temperature=251.750 | | Etotal =-15846.265 grad(E)=24.971 E(BOND)=1672.766 E(ANGL)=1243.137 | | E(DIHE)=2892.781 E(IMPR)=263.119 E(VDW )=967.075 E(ELEC)=-22990.493 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=92.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.957 E(kin)=39.934 temperature=2.323 | | Etotal =146.920 grad(E)=0.315 E(BOND)=27.451 E(ANGL)=36.626 | | E(DIHE)=13.525 E(IMPR)=15.860 E(VDW )=51.325 E(ELEC)=137.608 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11749.113 E(kin)=4314.589 temperature=250.991 | | Etotal =-16063.702 grad(E)=24.533 E(BOND)=1672.831 E(ANGL)=1246.239 | | E(DIHE)=2858.730 E(IMPR)=262.928 E(VDW )=1035.378 E(ELEC)=-23246.955 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=93.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11744.586 E(kin)=4300.721 temperature=250.185 | | Etotal =-16045.307 grad(E)=24.603 E(BOND)=1645.046 E(ANGL)=1216.061 | | E(DIHE)=2878.535 E(IMPR)=257.623 E(VDW )=1004.888 E(ELEC)=-23150.145 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=89.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.682 E(kin)=15.367 temperature=0.894 | | Etotal =14.672 grad(E)=0.093 E(BOND)=18.378 E(ANGL)=22.559 | | E(DIHE)=10.403 E(IMPR)=8.599 E(VDW )=25.144 E(ELEC)=41.161 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=2.036 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11575.120 E(kin)=4320.906 temperature=251.359 | | Etotal =-15896.026 grad(E)=24.879 E(BOND)=1665.836 E(ANGL)=1236.368 | | E(DIHE)=2889.219 E(IMPR)=261.745 E(VDW )=976.528 E(ELEC)=-23030.406 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=92.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.676 E(kin)=37.294 temperature=2.170 | | Etotal =153.855 grad(E)=0.319 E(BOND)=28.173 E(ANGL)=35.648 | | E(DIHE)=14.223 E(IMPR)=14.588 E(VDW )=49.009 E(ELEC)=139.301 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.03006 -0.00110 -0.03151 ang. mom. [amu A/ps] : 253914.16452 -58519.36322 58693.09509 kin. ener. [Kcal/mol] : 0.65400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12090.609 E(kin)=3873.874 temperature=225.354 | | Etotal =-15964.482 grad(E)=25.058 E(BOND)=1648.838 E(ANGL)=1288.084 | | E(DIHE)=2858.730 E(IMPR)=344.297 E(VDW )=1035.378 E(ELEC)=-23246.955 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=93.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12592.279 E(kin)=3853.303 temperature=224.157 | | Etotal =-16445.582 grad(E)=23.836 E(BOND)=1611.355 E(ANGL)=1128.028 | | E(DIHE)=2903.445 E(IMPR)=242.108 E(VDW )=1034.806 E(ELEC)=-23469.938 | | E(HARM)=0.000 E(CDIH)=16.005 E(NCS )=0.000 E(NOE )=88.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12414.471 E(kin)=3928.332 temperature=228.522 | | Etotal =-16342.803 grad(E)=23.977 E(BOND)=1599.633 E(ANGL)=1146.047 | | E(DIHE)=2892.813 E(IMPR)=257.639 E(VDW )=1018.247 E(ELEC)=-23359.207 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=89.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.361 E(kin)=44.622 temperature=2.596 | | Etotal =123.287 grad(E)=0.385 E(BOND)=29.065 E(ANGL)=38.542 | | E(DIHE)=13.901 E(IMPR)=22.784 E(VDW )=27.762 E(ELEC)=89.472 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12654.330 E(kin)=3901.281 temperature=226.948 | | Etotal =-16555.611 grad(E)=23.492 E(BOND)=1562.288 E(ANGL)=1090.223 | | E(DIHE)=2882.086 E(IMPR)=250.559 E(VDW )=1117.566 E(ELEC)=-23564.454 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=96.701 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12620.714 E(kin)=3876.480 temperature=225.505 | | Etotal =-16497.195 grad(E)=23.669 E(BOND)=1569.223 E(ANGL)=1121.676 | | E(DIHE)=2885.881 E(IMPR)=245.585 E(VDW )=1042.162 E(ELEC)=-23464.900 | | E(HARM)=0.000 E(CDIH)=10.541 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.006 E(kin)=24.826 temperature=1.444 | | Etotal =32.840 grad(E)=0.231 E(BOND)=33.682 E(ANGL)=21.385 | | E(DIHE)=7.497 E(IMPR)=8.605 E(VDW )=34.440 E(ELEC)=57.134 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12517.593 E(kin)=3902.406 temperature=227.013 | | Etotal =-16419.999 grad(E)=23.823 E(BOND)=1584.428 E(ANGL)=1133.861 | | E(DIHE)=2889.347 E(IMPR)=251.612 E(VDW )=1030.205 E(ELEC)=-23412.054 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=90.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.296 E(kin)=44.451 temperature=2.586 | | Etotal =118.736 grad(E)=0.353 E(BOND)=34.940 E(ANGL)=33.465 | | E(DIHE)=11.693 E(IMPR)=18.246 E(VDW )=33.487 E(ELEC)=91.802 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12763.078 E(kin)=3869.313 temperature=225.088 | | Etotal =-16632.391 grad(E)=23.372 E(BOND)=1539.829 E(ANGL)=1118.176 | | E(DIHE)=2881.018 E(IMPR)=239.389 E(VDW )=1084.810 E(ELEC)=-23598.231 | | E(HARM)=0.000 E(CDIH)=10.858 E(NCS )=0.000 E(NOE )=91.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12728.365 E(kin)=3879.853 temperature=225.701 | | Etotal =-16608.218 grad(E)=23.510 E(BOND)=1574.841 E(ANGL)=1111.437 | | E(DIHE)=2880.233 E(IMPR)=237.182 E(VDW )=1136.163 E(ELEC)=-23653.018 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=92.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.948 E(kin)=25.082 temperature=1.459 | | Etotal =40.439 grad(E)=0.226 E(BOND)=30.592 E(ANGL)=17.899 | | E(DIHE)=2.412 E(IMPR)=10.212 E(VDW )=34.706 E(ELEC)=40.728 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=3.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12587.850 E(kin)=3894.889 temperature=226.576 | | Etotal =-16482.739 grad(E)=23.719 E(BOND)=1581.232 E(ANGL)=1126.387 | | E(DIHE)=2886.309 E(IMPR)=246.802 E(VDW )=1065.524 E(ELEC)=-23492.375 | | E(HARM)=0.000 E(CDIH)=11.871 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 150 steps ----------------------- | E(kin)+E(total)=158.863 E(kin)=40.497 temperature=2.356 | | Etotal =133.479 grad(E)=0.349 E(BOND)=33.857 E(ANGL)=31.067 | | E(DIHE)=10.562 E(IMPR)=17.406 E(VDW )=60.366 E(ELEC)=138.110 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12749.018 E(kin)=3841.354 temperature=223.462 | | Etotal =-16590.372 grad(E)=23.789 E(BOND)=1557.440 E(ANGL)=1131.972 | | E(DIHE)=2891.091 E(IMPR)=254.672 E(VDW )=1094.154 E(ELEC)=-23619.737 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=89.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12732.637 E(kin)=3866.756 temperature=224.940 | | Etotal =-16599.393 grad(E)=23.509 E(BOND)=1580.946 E(ANGL)=1111.907 | | E(DIHE)=2891.621 E(IMPR)=236.623 E(VDW )=1082.502 E(ELEC)=-23605.070 | | E(HARM)=0.000 E(CDIH)=10.361 E(NCS )=0.000 E(NOE )=91.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.977 E(kin)=23.808 temperature=1.385 | | Etotal =25.734 grad(E)=0.207 E(BOND)=24.010 E(ANGL)=11.896 | | E(DIHE)=4.318 E(IMPR)=9.982 E(VDW )=26.825 E(ELEC)=31.398 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12624.047 E(kin)=3887.855 temperature=226.167 | | Etotal =-16511.902 grad(E)=23.666 E(BOND)=1581.161 E(ANGL)=1122.767 | | E(DIHE)=2887.637 E(IMPR)=244.257 E(VDW )=1069.769 E(ELEC)=-23520.549 | | E(HARM)=0.000 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=91.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.352 E(kin)=38.988 temperature=2.268 | | Etotal =126.805 grad(E)=0.332 E(BOND)=31.683 E(ANGL)=28.259 | | E(DIHE)=9.676 E(IMPR)=16.479 E(VDW )=54.470 E(ELEC)=130.129 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.02148 -0.00902 -0.02116 ang. mom. [amu A/ps] : 16556.51436 71134.28861 -19495.75783 kin. ener. [Kcal/mol] : 0.34130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13164.465 E(kin)=3390.156 temperature=197.214 | | Etotal =-16554.621 grad(E)=23.930 E(BOND)=1533.263 E(ANGL)=1170.186 | | E(DIHE)=2891.091 E(IMPR)=276.388 E(VDW )=1094.154 E(ELEC)=-23619.737 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=89.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13630.311 E(kin)=3478.841 temperature=202.374 | | Etotal =-17109.152 grad(E)=22.620 E(BOND)=1428.627 E(ANGL)=1010.027 | | E(DIHE)=2894.778 E(IMPR)=227.072 E(VDW )=1118.937 E(ELEC)=-23901.128 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=99.931 | | 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)=-13435.041 E(kin)=3496.425 temperature=203.396 | | Etotal =-16931.466 grad(E)=22.954 E(BOND)=1500.843 E(ANGL)=1050.822 | | E(DIHE)=2897.096 E(IMPR)=225.809 E(VDW )=1053.938 E(ELEC)=-23762.895 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=91.743 | | 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)=145.012 E(kin)=29.803 temperature=1.734 | | Etotal =129.603 grad(E)=0.280 E(BOND)=29.027 E(ANGL)=34.015 | | E(DIHE)=4.836 E(IMPR)=13.269 E(VDW )=38.584 E(ELEC)=106.336 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13735.822 E(kin)=3433.031 temperature=199.709 | | Etotal =-17168.853 grad(E)=22.555 E(BOND)=1475.492 E(ANGL)=993.320 | | E(DIHE)=2902.342 E(IMPR)=209.773 E(VDW )=1211.653 E(ELEC)=-24064.824 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=93.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13685.311 E(kin)=3449.805 temperature=200.684 | | Etotal =-17135.116 grad(E)=22.553 E(BOND)=1478.516 E(ANGL)=1020.003 | | E(DIHE)=2903.361 E(IMPR)=218.319 E(VDW )=1194.248 E(ELEC)=-24051.818 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=91.442 | | 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)=24.655 E(kin)=21.461 temperature=1.248 | | Etotal =32.207 grad(E)=0.169 E(BOND)=16.817 E(ANGL)=17.375 | | E(DIHE)=5.607 E(IMPR)=8.038 E(VDW )=38.049 E(ELEC)=53.830 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13560.176 E(kin)=3473.115 temperature=202.040 | | Etotal =-17033.291 grad(E)=22.753 E(BOND)=1489.680 E(ANGL)=1035.412 | | E(DIHE)=2900.229 E(IMPR)=222.064 E(VDW )=1124.093 E(ELEC)=-23907.356 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=91.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.717 E(kin)=34.896 temperature=2.030 | | Etotal =138.872 grad(E)=0.306 E(BOND)=26.216 E(ANGL)=31.095 | | E(DIHE)=6.101 E(IMPR)=11.591 E(VDW )=79.937 E(ELEC)=167.247 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=5.490 | | 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 784024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13728.531 E(kin)=3473.111 temperature=202.040 | | Etotal =-17201.642 grad(E)=22.261 E(BOND)=1466.572 E(ANGL)=1009.889 | | E(DIHE)=2894.942 E(IMPR)=212.176 E(VDW )=1167.854 E(ELEC)=-24047.050 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=81.319 | | 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)=-13750.269 E(kin)=3437.915 temperature=199.993 | | Etotal =-17188.184 grad(E)=22.446 E(BOND)=1468.388 E(ANGL)=1017.573 | | E(DIHE)=2892.542 E(IMPR)=216.003 E(VDW )=1219.443 E(ELEC)=-24103.697 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=90.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.242 E(kin)=25.907 temperature=1.507 | | Etotal =28.389 grad(E)=0.203 E(BOND)=27.887 E(ANGL)=23.141 | | E(DIHE)=5.161 E(IMPR)=7.975 E(VDW )=32.048 E(ELEC)=49.328 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13623.540 E(kin)=3461.381 temperature=201.358 | | Etotal =-17084.922 grad(E)=22.651 E(BOND)=1482.582 E(ANGL)=1029.466 | | E(DIHE)=2897.666 E(IMPR)=220.044 E(VDW )=1155.876 E(ELEC)=-23972.803 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=91.236 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.465 E(kin)=36.206 temperature=2.106 | | Etotal =135.857 grad(E)=0.312 E(BOND)=28.604 E(ANGL)=29.897 | | E(DIHE)=6.843 E(IMPR)=10.906 E(VDW )=81.380 E(ELEC)=167.408 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13749.277 E(kin)=3408.025 temperature=198.254 | | Etotal =-17157.302 grad(E)=22.522 E(BOND)=1481.914 E(ANGL)=1049.146 | | E(DIHE)=2871.722 E(IMPR)=246.504 E(VDW )=1242.246 E(ELEC)=-24147.298 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=87.499 | | 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)=-13768.886 E(kin)=3438.968 temperature=200.054 | | Etotal =-17207.854 grad(E)=22.426 E(BOND)=1467.110 E(ANGL)=1015.369 | | E(DIHE)=2892.379 E(IMPR)=223.555 E(VDW )=1205.429 E(ELEC)=-24110.861 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=85.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.825 E(kin)=22.748 temperature=1.323 | | Etotal =28.129 grad(E)=0.143 E(BOND)=27.953 E(ANGL)=22.243 | | E(DIHE)=10.452 E(IMPR)=10.518 E(VDW )=26.700 E(ELEC)=49.455 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13659.877 E(kin)=3455.778 temperature=201.032 | | Etotal =-17115.655 grad(E)=22.594 E(BOND)=1478.714 E(ANGL)=1025.942 | | E(DIHE)=2896.345 E(IMPR)=220.921 E(VDW )=1168.264 E(ELEC)=-24007.317 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=89.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.909 E(kin)=34.738 temperature=2.021 | | Etotal =129.901 grad(E)=0.296 E(BOND)=29.221 E(ANGL)=28.833 | | E(DIHE)=8.226 E(IMPR)=10.917 E(VDW )=74.871 E(ELEC)=158.758 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=6.736 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.01101 0.02633 0.03061 ang. mom. [amu A/ps] : 3293.44616-127527.38402-119171.14937 kin. ener. [Kcal/mol] : 0.60350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14107.719 E(kin)=3022.606 temperature=175.833 | | Etotal =-17130.325 grad(E)=22.604 E(BOND)=1461.393 E(ANGL)=1085.725 | | E(DIHE)=2871.722 E(IMPR)=257.425 E(VDW )=1242.246 E(ELEC)=-24147.298 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=87.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14626.325 E(kin)=3008.645 temperature=175.021 | | Etotal =-17634.971 grad(E)=21.310 E(BOND)=1435.844 E(ANGL)=908.454 | | E(DIHE)=2881.421 E(IMPR)=207.376 E(VDW )=1220.217 E(ELEC)=-24379.290 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=80.953 | | 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)=-14423.107 E(kin)=3070.957 temperature=178.646 | | Etotal =-17494.063 grad(E)=21.568 E(BOND)=1409.273 E(ANGL)=943.959 | | E(DIHE)=2879.033 E(IMPR)=211.332 E(VDW )=1211.245 E(ELEC)=-24251.726 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=90.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.349 E(kin)=37.746 temperature=2.196 | | Etotal =137.576 grad(E)=0.358 E(BOND)=22.517 E(ANGL)=37.916 | | E(DIHE)=4.172 E(IMPR)=12.535 E(VDW )=19.961 E(ELEC)=96.019 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14698.395 E(kin)=2993.686 temperature=174.151 | | Etotal =-17692.082 grad(E)=20.984 E(BOND)=1397.675 E(ANGL)=893.633 | | E(DIHE)=2894.372 E(IMPR)=200.552 E(VDW )=1260.135 E(ELEC)=-24442.299 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=91.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14676.836 E(kin)=3016.242 temperature=175.463 | | Etotal =-17693.079 grad(E)=21.106 E(BOND)=1384.308 E(ANGL)=910.774 | | E(DIHE)=2887.938 E(IMPR)=196.640 E(VDW )=1268.654 E(ELEC)=-24438.386 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=87.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.837 E(kin)=24.441 temperature=1.422 | | Etotal =28.722 grad(E)=0.204 E(BOND)=25.284 E(ANGL)=20.756 | | E(DIHE)=4.445 E(IMPR)=5.481 E(VDW )=22.900 E(ELEC)=51.181 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14549.971 E(kin)=3043.599 temperature=177.054 | | Etotal =-17593.571 grad(E)=21.337 E(BOND)=1396.790 E(ANGL)=927.367 | | E(DIHE)=2883.485 E(IMPR)=203.986 E(VDW )=1239.949 E(ELEC)=-24345.056 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=88.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.513 E(kin)=41.946 temperature=2.440 | | Etotal =140.633 grad(E)=0.372 E(BOND)=26.999 E(ANGL)=34.778 | | E(DIHE)=6.197 E(IMPR)=12.147 E(VDW )=35.852 E(ELEC)=120.955 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14717.679 E(kin)=3049.827 temperature=177.417 | | Etotal =-17767.506 grad(E)=20.850 E(BOND)=1351.346 E(ANGL)=882.337 | | E(DIHE)=2891.257 E(IMPR)=190.301 E(VDW )=1226.539 E(ELEC)=-24410.614 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=92.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14736.284 E(kin)=3012.204 temperature=175.228 | | Etotal =-17748.488 grad(E)=20.955 E(BOND)=1380.086 E(ANGL)=904.523 | | E(DIHE)=2888.471 E(IMPR)=195.451 E(VDW )=1243.980 E(ELEC)=-24463.977 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=93.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.996 E(kin)=26.550 temperature=1.544 | | Etotal =29.835 grad(E)=0.185 E(BOND)=24.776 E(ANGL)=16.798 | | E(DIHE)=3.188 E(IMPR)=6.657 E(VDW )=11.532 E(ELEC)=30.778 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14612.076 E(kin)=3033.134 temperature=176.446 | | Etotal =-17645.210 grad(E)=21.210 E(BOND)=1391.222 E(ANGL)=919.752 | | E(DIHE)=2885.147 E(IMPR)=201.141 E(VDW )=1241.293 E(ELEC)=-24384.697 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=90.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.146 E(kin)=40.336 temperature=2.346 | | Etotal =137.168 grad(E)=0.369 E(BOND)=27.434 E(ANGL)=31.880 | | E(DIHE)=5.875 E(IMPR)=11.372 E(VDW )=30.081 E(ELEC)=114.943 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14763.590 E(kin)=3010.045 temperature=175.102 | | Etotal =-17773.635 grad(E)=20.929 E(BOND)=1357.291 E(ANGL)=920.810 | | E(DIHE)=2888.501 E(IMPR)=206.469 E(VDW )=1244.963 E(ELEC)=-24479.382 | | E(HARM)=0.000 E(CDIH)=7.498 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14727.060 E(kin)=3013.783 temperature=175.320 | | Etotal =-17740.843 grad(E)=20.923 E(BOND)=1381.622 E(ANGL)=913.688 | | E(DIHE)=2885.160 E(IMPR)=196.823 E(VDW )=1221.182 E(ELEC)=-24436.991 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=87.403 | | 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)=12.688 E(kin)=23.334 temperature=1.357 | | Etotal =28.839 grad(E)=0.184 E(BOND)=22.358 E(ANGL)=17.900 | | E(DIHE)=6.177 E(IMPR)=6.338 E(VDW )=16.952 E(ELEC)=39.675 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14640.822 E(kin)=3028.296 temperature=176.164 | | Etotal =-17669.118 grad(E)=21.138 E(BOND)=1388.822 E(ANGL)=918.236 | | E(DIHE)=2885.150 E(IMPR)=200.062 E(VDW )=1236.265 E(ELEC)=-24397.770 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=89.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.573 E(kin)=37.770 temperature=2.197 | | Etotal =126.626 grad(E)=0.355 E(BOND)=26.584 E(ANGL)=29.142 | | E(DIHE)=5.952 E(IMPR)=10.514 E(VDW )=28.746 E(ELEC)=103.996 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00409 0.00722 0.02050 ang. mom. [amu A/ps] : -410.48050-147685.30188 128864.84976 kin. ener. [Kcal/mol] : 0.16851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15168.788 E(kin)=2574.317 temperature=149.755 | | Etotal =-17743.104 grad(E)=21.069 E(BOND)=1347.085 E(ANGL)=953.330 | | E(DIHE)=2888.501 E(IMPR)=214.685 E(VDW )=1244.963 E(ELEC)=-24479.382 | | E(HARM)=0.000 E(CDIH)=7.498 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 | ------------------------------------------------------------------------------- NBONDS: found 789875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15596.664 E(kin)=2604.854 temperature=151.531 | | Etotal =-18201.518 grad(E)=19.601 E(BOND)=1285.417 E(ANGL)=802.296 | | E(DIHE)=2887.927 E(IMPR)=182.389 E(VDW )=1295.638 E(ELEC)=-24752.633 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=89.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15433.250 E(kin)=2631.115 temperature=153.059 | | Etotal =-18064.365 grad(E)=19.973 E(BOND)=1311.006 E(ANGL)=847.319 | | E(DIHE)=2882.009 E(IMPR)=186.134 E(VDW )=1254.266 E(ELEC)=-24645.845 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=89.085 | | 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)=132.578 E(kin)=30.949 temperature=1.800 | | Etotal =113.852 grad(E)=0.358 E(BOND)=23.698 E(ANGL)=30.915 | | E(DIHE)=4.550 E(IMPR)=9.510 E(VDW )=37.974 E(ELEC)=100.663 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15716.798 E(kin)=2600.246 temperature=151.263 | | Etotal =-18317.044 grad(E)=19.295 E(BOND)=1292.425 E(ANGL)=797.221 | | E(DIHE)=2886.449 E(IMPR)=190.258 E(VDW )=1308.339 E(ELEC)=-24882.721 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=82.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15657.597 E(kin)=2592.993 temperature=150.841 | | Etotal =-18250.590 grad(E)=19.542 E(BOND)=1292.195 E(ANGL)=813.836 | | E(DIHE)=2882.701 E(IMPR)=177.065 E(VDW )=1308.560 E(ELEC)=-24826.696 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=92.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.733 E(kin)=20.584 temperature=1.197 | | Etotal =43.376 grad(E)=0.293 E(BOND)=19.423 E(ANGL)=17.741 | | E(DIHE)=7.622 E(IMPR)=6.975 E(VDW )=10.433 E(ELEC)=45.437 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15545.424 E(kin)=2612.054 temperature=151.950 | | Etotal =-18157.477 grad(E)=19.758 E(BOND)=1301.601 E(ANGL)=830.577 | | E(DIHE)=2882.355 E(IMPR)=181.600 E(VDW )=1281.413 E(ELEC)=-24736.271 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=90.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.479 E(kin)=32.467 temperature=1.889 | | Etotal =126.853 grad(E)=0.391 E(BOND)=23.620 E(ANGL)=30.257 | | E(DIHE)=6.286 E(IMPR)=9.492 E(VDW )=38.890 E(ELEC)=119.480 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15774.056 E(kin)=2587.801 temperature=150.539 | | Etotal =-18361.857 grad(E)=19.137 E(BOND)=1292.992 E(ANGL)=796.741 | | E(DIHE)=2882.226 E(IMPR)=177.815 E(VDW )=1388.461 E(ELEC)=-24995.160 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=85.530 | | 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)=-15763.666 E(kin)=2584.889 temperature=150.370 | | Etotal =-18348.555 grad(E)=19.338 E(BOND)=1278.742 E(ANGL)=803.962 | | E(DIHE)=2878.057 E(IMPR)=178.397 E(VDW )=1318.702 E(ELEC)=-24902.553 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=86.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.660 E(kin)=19.112 temperature=1.112 | | Etotal =20.155 grad(E)=0.233 E(BOND)=18.425 E(ANGL)=13.028 | | E(DIHE)=5.839 E(IMPR)=7.212 E(VDW )=22.639 E(ELEC)=34.746 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=3.519 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15618.171 E(kin)=2602.999 temperature=151.423 | | Etotal =-18221.170 grad(E)=19.618 E(BOND)=1293.981 E(ANGL)=821.706 | | E(DIHE)=2880.922 E(IMPR)=180.532 E(VDW )=1293.843 E(ELEC)=-24791.698 | | E(HARM)=0.000 E(CDIH)=10.435 E(NCS )=0.000 E(NOE )=89.109 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.293 E(kin)=31.440 temperature=1.829 | | Etotal =137.756 grad(E)=0.399 E(BOND)=24.519 E(ANGL)=28.711 | | E(DIHE)=6.466 E(IMPR)=8.927 E(VDW )=38.576 E(ELEC)=126.743 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15761.620 E(kin)=2551.849 temperature=148.448 | | Etotal =-18313.468 grad(E)=19.480 E(BOND)=1312.928 E(ANGL)=818.341 | | E(DIHE)=2872.104 E(IMPR)=189.117 E(VDW )=1342.057 E(ELEC)=-24946.144 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=86.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15751.184 E(kin)=2576.671 temperature=149.892 | | Etotal =-18327.855 grad(E)=19.375 E(BOND)=1288.193 E(ANGL)=817.174 | | E(DIHE)=2871.193 E(IMPR)=177.021 E(VDW )=1358.453 E(ELEC)=-24939.265 | | E(HARM)=0.000 E(CDIH)=9.863 E(NCS )=0.000 E(NOE )=89.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.081 E(kin)=13.419 temperature=0.781 | | Etotal =15.180 grad(E)=0.134 E(BOND)=18.328 E(ANGL)=11.206 | | E(DIHE)=4.348 E(IMPR)=5.859 E(VDW )=38.848 E(ELEC)=37.473 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15651.424 E(kin)=2596.417 temperature=151.041 | | Etotal =-18247.841 grad(E)=19.557 E(BOND)=1292.534 E(ANGL)=820.573 | | E(DIHE)=2878.490 E(IMPR)=179.654 E(VDW )=1309.995 E(ELEC)=-24828.590 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=89.210 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.595 E(kin)=30.271 temperature=1.761 | | Etotal =128.157 grad(E)=0.367 E(BOND)=23.263 E(ANGL)=25.563 | | E(DIHE)=7.337 E(IMPR)=8.406 E(VDW )=47.708 E(ELEC)=128.382 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00604 0.01366 -0.01350 ang. mom. [amu A/ps] : -7642.04078 -38934.33092 12445.76344 kin. ener. [Kcal/mol] : 0.13974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16090.234 E(kin)=2188.183 temperature=127.292 | | Etotal =-18278.417 grad(E)=19.659 E(BOND)=1312.928 E(ANGL)=847.609 | | E(DIHE)=2872.104 E(IMPR)=194.899 E(VDW )=1342.057 E(ELEC)=-24946.144 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=86.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16602.684 E(kin)=2192.563 temperature=127.547 | | Etotal =-18795.246 grad(E)=17.959 E(BOND)=1203.305 E(ANGL)=717.528 | | E(DIHE)=2879.092 E(IMPR)=167.662 E(VDW )=1382.119 E(ELEC)=-25243.329 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=89.230 | | 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)=-16407.118 E(kin)=2210.942 temperature=128.616 | | Etotal =-18618.059 grad(E)=18.455 E(BOND)=1219.027 E(ANGL)=762.596 | | E(DIHE)=2876.054 E(IMPR)=168.778 E(VDW )=1344.613 E(ELEC)=-25085.398 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=86.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.494 E(kin)=30.055 temperature=1.748 | | Etotal =130.643 grad(E)=0.328 E(BOND)=24.989 E(ANGL)=27.680 | | E(DIHE)=5.151 E(IMPR)=6.729 E(VDW )=27.160 E(ELEC)=103.656 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=2.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16689.797 E(kin)=2158.701 temperature=125.577 | | Etotal =-18848.497 grad(E)=17.812 E(BOND)=1189.627 E(ANGL)=706.853 | | E(DIHE)=2883.718 E(IMPR)=156.574 E(VDW )=1396.696 E(ELEC)=-25283.541 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=90.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16658.290 E(kin)=2158.754 temperature=125.581 | | Etotal =-18817.044 grad(E)=17.920 E(BOND)=1192.052 E(ANGL)=715.757 | | E(DIHE)=2879.527 E(IMPR)=162.170 E(VDW )=1386.673 E(ELEC)=-25252.481 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=88.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.677 E(kin)=13.903 temperature=0.809 | | Etotal =21.876 grad(E)=0.145 E(BOND)=17.962 E(ANGL)=9.014 | | E(DIHE)=5.042 E(IMPR)=5.910 E(VDW )=12.160 E(ELEC)=26.460 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=3.845 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16532.704 E(kin)=2184.848 temperature=127.098 | | Etotal =-18717.552 grad(E)=18.188 E(BOND)=1205.540 E(ANGL)=739.177 | | E(DIHE)=2877.790 E(IMPR)=165.474 E(VDW )=1365.643 E(ELEC)=-25168.939 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=87.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.156 E(kin)=35.060 temperature=2.040 | | Etotal =136.645 grad(E)=0.369 E(BOND)=25.602 E(ANGL)=31.180 | | E(DIHE)=5.385 E(IMPR)=7.143 E(VDW )=29.749 E(ELEC)=112.701 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16706.824 E(kin)=2161.426 temperature=125.736 | | Etotal =-18868.250 grad(E)=17.771 E(BOND)=1180.531 E(ANGL)=715.046 | | E(DIHE)=2890.985 E(IMPR)=157.345 E(VDW )=1410.139 E(ELEC)=-25309.968 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=80.708 | | 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)=-16703.963 E(kin)=2150.925 temperature=125.125 | | Etotal =-18854.888 grad(E)=17.845 E(BOND)=1190.591 E(ANGL)=703.332 | | E(DIHE)=2889.794 E(IMPR)=156.988 E(VDW )=1422.536 E(ELEC)=-25316.018 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=88.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.539 E(kin)=11.749 temperature=0.683 | | Etotal =14.162 grad(E)=0.115 E(BOND)=13.352 E(ANGL)=13.717 | | E(DIHE)=6.203 E(IMPR)=7.347 E(VDW )=17.145 E(ELEC)=26.509 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16589.790 E(kin)=2173.540 temperature=126.441 | | Etotal =-18763.331 grad(E)=18.073 E(BOND)=1200.557 E(ANGL)=727.228 | | E(DIHE)=2881.791 E(IMPR)=162.645 E(VDW )=1384.607 E(ELEC)=-25217.966 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=87.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.668 E(kin)=33.484 temperature=1.948 | | Etotal =129.252 grad(E)=0.348 E(BOND)=23.368 E(ANGL)=31.565 | | E(DIHE)=8.011 E(IMPR)=8.247 E(VDW )=37.514 E(ELEC)=116.228 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16685.375 E(kin)=2121.220 temperature=123.397 | | Etotal =-18806.595 grad(E)=17.999 E(BOND)=1178.459 E(ANGL)=730.993 | | E(DIHE)=2883.374 E(IMPR)=166.371 E(VDW )=1429.655 E(ELEC)=-25292.562 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=86.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16697.425 E(kin)=2145.149 temperature=124.789 | | Etotal =-18842.574 grad(E)=17.875 E(BOND)=1189.448 E(ANGL)=706.744 | | E(DIHE)=2883.422 E(IMPR)=164.476 E(VDW )=1424.985 E(ELEC)=-25311.164 | | E(HARM)=0.000 E(CDIH)=10.504 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.659 E(kin)=12.584 temperature=0.732 | | Etotal =14.111 grad(E)=0.085 E(BOND)=15.206 E(ANGL)=13.628 | | E(DIHE)=2.964 E(IMPR)=5.282 E(VDW )=11.044 E(ELEC)=17.158 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16616.699 E(kin)=2166.442 temperature=126.028 | | Etotal =-18783.142 grad(E)=18.024 E(BOND)=1197.780 E(ANGL)=722.107 | | E(DIHE)=2882.199 E(IMPR)=163.103 E(VDW )=1394.702 E(ELEC)=-25241.265 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=87.998 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.150 E(kin)=32.119 temperature=1.868 | | Etotal =117.289 grad(E)=0.316 E(BOND)=22.147 E(ANGL)=29.536 | | E(DIHE)=7.129 E(IMPR)=7.656 E(VDW )=37.305 E(ELEC)=108.784 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00281 0.01439 0.01183 ang. mom. [amu A/ps] : 48750.53401 21176.69882-159964.59819 kin. ener. [Kcal/mol] : 0.12232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17090.889 E(kin)=1690.996 temperature=98.370 | | Etotal =-18781.885 grad(E)=18.134 E(BOND)=1178.459 E(ANGL)=755.703 | | E(DIHE)=2883.374 E(IMPR)=166.371 E(VDW )=1429.655 E(ELEC)=-25292.562 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=86.895 | | 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 798310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17563.170 E(kin)=1730.891 temperature=100.691 | | Etotal =-19294.061 grad(E)=16.053 E(BOND)=1081.085 E(ANGL)=607.585 | | E(DIHE)=2880.691 E(IMPR)=147.532 E(VDW )=1445.565 E(ELEC)=-25547.825 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=81.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17393.242 E(kin)=1776.638 temperature=103.352 | | Etotal =-19169.880 grad(E)=16.468 E(BOND)=1098.864 E(ANGL)=640.143 | | E(DIHE)=2876.193 E(IMPR)=142.965 E(VDW )=1404.947 E(ELEC)=-25429.378 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=86.590 | | 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)=142.958 E(kin)=36.759 temperature=2.138 | | Etotal =115.382 grad(E)=0.394 E(BOND)=25.404 E(ANGL)=28.907 | | E(DIHE)=4.474 E(IMPR)=5.865 E(VDW )=29.248 E(ELEC)=96.088 | | E(HARM)=0.000 E(CDIH)=1.589 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 798846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17660.355 E(kin)=1727.747 temperature=100.508 | | Etotal =-19388.102 grad(E)=15.663 E(BOND)=1080.556 E(ANGL)=582.651 | | E(DIHE)=2882.164 E(IMPR)=128.956 E(VDW )=1495.447 E(ELEC)=-25661.218 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=94.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17615.711 E(kin)=1730.535 temperature=100.670 | | Etotal =-19346.246 grad(E)=15.983 E(BOND)=1086.621 E(ANGL)=611.132 | | E(DIHE)=2879.607 E(IMPR)=135.959 E(VDW )=1496.912 E(ELEC)=-25653.945 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=88.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.112 E(kin)=14.182 temperature=0.825 | | Etotal =33.505 grad(E)=0.213 E(BOND)=19.491 E(ANGL)=11.696 | | E(DIHE)=3.778 E(IMPR)=7.720 E(VDW )=25.731 E(ELEC)=52.125 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17504.477 E(kin)=1753.587 temperature=102.011 | | Etotal =-19258.063 grad(E)=16.225 E(BOND)=1092.742 E(ANGL)=625.638 | | E(DIHE)=2877.900 E(IMPR)=139.462 E(VDW )=1450.929 E(ELEC)=-25541.662 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=87.623 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.011 E(kin)=36.160 temperature=2.104 | | Etotal =122.450 grad(E)=0.399 E(BOND)=23.454 E(ANGL)=26.393 | | E(DIHE)=4.479 E(IMPR)=7.699 E(VDW )=53.602 E(ELEC)=136.318 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17672.962 E(kin)=1725.307 temperature=100.366 | | Etotal =-19398.269 grad(E)=15.919 E(BOND)=1085.000 E(ANGL)=609.414 | | E(DIHE)=2873.613 E(IMPR)=143.276 E(VDW )=1490.447 E(ELEC)=-25696.602 | | E(HARM)=0.000 E(CDIH)=8.837 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17657.012 E(kin)=1721.025 temperature=100.117 | | Etotal =-19378.037 grad(E)=15.882 E(BOND)=1074.363 E(ANGL)=610.957 | | E(DIHE)=2878.047 E(IMPR)=138.234 E(VDW )=1474.260 E(ELEC)=-25649.929 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=87.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.767 E(kin)=10.985 temperature=0.639 | | Etotal =14.633 grad(E)=0.151 E(BOND)=20.780 E(ANGL)=8.194 | | E(DIHE)=4.502 E(IMPR)=4.631 E(VDW )=8.005 E(ELEC)=28.476 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=4.477 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17555.322 E(kin)=1742.733 temperature=101.379 | | Etotal =-19298.055 grad(E)=16.111 E(BOND)=1086.616 E(ANGL)=620.744 | | E(DIHE)=2877.949 E(IMPR)=139.053 E(VDW )=1458.706 E(ELEC)=-25577.751 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=87.431 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.511 E(kin)=33.875 temperature=1.971 | | Etotal =115.178 grad(E)=0.374 E(BOND)=24.202 E(ANGL)=23.123 | | E(DIHE)=4.487 E(IMPR)=6.855 E(VDW )=45.363 E(ELEC)=123.546 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=4.331 | | 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 802159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17667.915 E(kin)=1701.533 temperature=98.983 | | Etotal =-19369.449 grad(E)=16.007 E(BOND)=1083.333 E(ANGL)=626.385 | | E(DIHE)=2877.237 E(IMPR)=149.713 E(VDW )=1536.593 E(ELEC)=-25734.661 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=83.583 | | 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)=-17659.198 E(kin)=1717.745 temperature=99.926 | | Etotal =-19376.943 grad(E)=15.885 E(BOND)=1074.635 E(ANGL)=612.045 | | E(DIHE)=2877.634 E(IMPR)=139.560 E(VDW )=1508.249 E(ELEC)=-25683.795 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=85.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.155 E(kin)=13.205 temperature=0.768 | | Etotal =14.764 grad(E)=0.129 E(BOND)=19.645 E(ANGL)=12.174 | | E(DIHE)=4.261 E(IMPR)=5.844 E(VDW )=9.324 E(ELEC)=23.271 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17581.291 E(kin)=1736.486 temperature=101.016 | | Etotal =-19317.777 grad(E)=16.054 E(BOND)=1083.621 E(ANGL)=618.569 | | E(DIHE)=2877.870 E(IMPR)=139.179 E(VDW )=1471.092 E(ELEC)=-25604.262 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=87.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.271 E(kin)=31.958 temperature=1.859 | | Etotal =105.692 grad(E)=0.344 E(BOND)=23.721 E(ANGL)=21.266 | | E(DIHE)=4.434 E(IMPR)=6.621 E(VDW )=45.003 E(ELEC)=117.011 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.01606 0.01434 -0.00765 ang. mom. [amu A/ps] : -75180.77624 58223.90848-123618.05787 kin. ener. [Kcal/mol] : 0.17993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18084.020 E(kin)=1285.428 temperature=74.777 | | Etotal =-19369.449 grad(E)=16.007 E(BOND)=1083.333 E(ANGL)=626.385 | | E(DIHE)=2877.237 E(IMPR)=149.713 E(VDW )=1536.593 E(ELEC)=-25734.661 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=83.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18529.507 E(kin)=1319.944 temperature=76.785 | | Etotal =-19849.451 grad(E)=13.983 E(BOND)=981.590 E(ANGL)=518.168 | | E(DIHE)=2872.807 E(IMPR)=120.913 E(VDW )=1492.600 E(ELEC)=-25931.283 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=88.086 | | 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)=-18376.466 E(kin)=1343.950 temperature=78.181 | | Etotal =-19720.416 grad(E)=14.508 E(BOND)=999.956 E(ANGL)=537.108 | | E(DIHE)=2878.998 E(IMPR)=120.587 E(VDW )=1500.649 E(ELEC)=-25853.206 | | E(HARM)=0.000 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=87.242 | | 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)=141.035 E(kin)=36.777 temperature=2.139 | | Etotal =114.334 grad(E)=0.468 E(BOND)=24.460 E(ANGL)=22.121 | | E(DIHE)=5.826 E(IMPR)=6.549 E(VDW )=20.181 E(ELEC)=51.895 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18612.119 E(kin)=1303.077 temperature=75.803 | | Etotal =-19915.195 grad(E)=13.706 E(BOND)=991.271 E(ANGL)=500.751 | | E(DIHE)=2866.759 E(IMPR)=113.631 E(VDW )=1610.211 E(ELEC)=-26094.744 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=87.699 | | 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)=-18579.066 E(kin)=1298.710 temperature=75.549 | | Etotal =-19877.776 grad(E)=13.985 E(BOND)=976.825 E(ANGL)=517.997 | | E(DIHE)=2872.961 E(IMPR)=117.491 E(VDW )=1546.038 E(ELEC)=-26003.028 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=84.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.693 E(kin)=14.903 temperature=0.867 | | Etotal =24.831 grad(E)=0.259 E(BOND)=18.234 E(ANGL)=12.675 | | E(DIHE)=3.247 E(IMPR)=3.384 E(VDW )=43.764 E(ELEC)=61.873 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18477.766 E(kin)=1321.330 temperature=76.865 | | Etotal =-19799.096 grad(E)=14.246 E(BOND)=988.390 E(ANGL)=527.553 | | E(DIHE)=2875.980 E(IMPR)=119.039 E(VDW )=1523.344 E(ELEC)=-25928.117 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=86.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.055 E(kin)=36.042 temperature=2.097 | | Etotal =114.171 grad(E)=0.460 E(BOND)=24.477 E(ANGL)=20.404 | | E(DIHE)=5.599 E(IMPR)=5.438 E(VDW )=40.943 E(ELEC)=94.193 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18601.860 E(kin)=1299.233 temperature=75.580 | | Etotal =-19901.093 grad(E)=13.930 E(BOND)=967.307 E(ANGL)=501.319 | | E(DIHE)=2872.289 E(IMPR)=110.677 E(VDW )=1520.825 E(ELEC)=-25974.644 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=90.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18614.528 E(kin)=1288.350 temperature=74.947 | | Etotal =-19902.877 grad(E)=13.894 E(BOND)=978.467 E(ANGL)=513.720 | | E(DIHE)=2866.917 E(IMPR)=116.923 E(VDW )=1549.142 E(ELEC)=-26025.620 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=88.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.518 E(kin)=13.914 temperature=0.809 | | Etotal =16.112 grad(E)=0.193 E(BOND)=16.221 E(ANGL)=9.530 | | E(DIHE)=4.239 E(IMPR)=4.233 E(VDW )=30.529 E(ELEC)=43.388 | | E(HARM)=0.000 E(CDIH)=0.983 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18523.353 E(kin)=1310.337 temperature=76.226 | | Etotal =-19833.690 grad(E)=14.129 E(BOND)=985.082 E(ANGL)=522.942 | | E(DIHE)=2872.959 E(IMPR)=118.334 E(VDW )=1531.943 E(ELEC)=-25960.618 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=87.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.505 E(kin)=34.238 temperature=1.992 | | Etotal =105.688 grad(E)=0.425 E(BOND)=22.561 E(ANGL)=18.717 | | E(DIHE)=6.719 E(IMPR)=5.165 E(VDW )=39.700 E(ELEC)=93.032 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18585.367 E(kin)=1266.760 temperature=73.691 | | Etotal =-19852.127 grad(E)=14.231 E(BOND)=966.975 E(ANGL)=550.593 | | E(DIHE)=2869.009 E(IMPR)=122.107 E(VDW )=1565.612 E(ELEC)=-26013.949 | | E(HARM)=0.000 E(CDIH)=5.422 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18598.464 E(kin)=1286.734 temperature=74.853 | | Etotal =-19885.198 grad(E)=13.935 E(BOND)=975.817 E(ANGL)=522.886 | | E(DIHE)=2868.931 E(IMPR)=114.325 E(VDW )=1509.797 E(ELEC)=-25970.636 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=84.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.758 E(kin)=9.279 temperature=0.540 | | Etotal =11.655 grad(E)=0.172 E(BOND)=15.893 E(ANGL)=14.410 | | E(DIHE)=2.112 E(IMPR)=3.871 E(VDW )=20.588 E(ELEC)=30.523 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18542.131 E(kin)=1304.436 temperature=75.883 | | Etotal =-19846.567 grad(E)=14.081 E(BOND)=982.766 E(ANGL)=522.928 | | E(DIHE)=2871.952 E(IMPR)=117.331 E(VDW )=1526.407 E(ELEC)=-25963.122 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=86.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.130 E(kin)=31.704 temperature=1.844 | | Etotal =94.387 grad(E)=0.387 E(BOND)=21.471 E(ANGL)=17.739 | | E(DIHE)=6.165 E(IMPR)=5.174 E(VDW )=37.148 E(ELEC)=82.116 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : -0.01252 -0.00694 -0.00497 ang. mom. [amu A/ps] : 15797.35509-103680.24546 16603.69992 kin. ener. [Kcal/mol] : 0.07919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18980.198 E(kin)=871.929 temperature=50.722 | | Etotal =-19852.127 grad(E)=14.231 E(BOND)=966.975 E(ANGL)=550.593 | | E(DIHE)=2869.009 E(IMPR)=122.107 E(VDW )=1565.612 E(ELEC)=-26013.949 | | E(HARM)=0.000 E(CDIH)=5.422 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19476.681 E(kin)=879.555 temperature=51.166 | | Etotal =-20356.235 grad(E)=11.435 E(BOND)=878.811 E(ANGL)=427.995 | | E(DIHE)=2866.473 E(IMPR)=96.273 E(VDW )=1562.678 E(ELEC)=-26287.062 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=88.646 | | 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)=-19297.031 E(kin)=919.702 temperature=53.502 | | Etotal =-20216.733 grad(E)=11.989 E(BOND)=893.703 E(ANGL)=449.364 | | E(DIHE)=2864.760 E(IMPR)=101.966 E(VDW )=1519.228 E(ELEC)=-26136.582 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=82.683 | | 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)=147.143 E(kin)=34.485 temperature=2.006 | | Etotal =119.551 grad(E)=0.594 E(BOND)=24.562 E(ANGL)=27.176 | | E(DIHE)=2.524 E(IMPR)=4.309 E(VDW )=25.068 E(ELEC)=76.020 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.500 | | 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 805672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19556.465 E(kin)=866.362 temperature=50.399 | | Etotal =-20422.827 grad(E)=11.075 E(BOND)=901.692 E(ANGL)=418.501 | | E(DIHE)=2861.091 E(IMPR)=94.980 E(VDW )=1670.382 E(ELEC)=-26463.713 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=84.754 | | 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)=-19522.156 E(kin)=868.881 temperature=50.545 | | Etotal =-20391.037 grad(E)=11.298 E(BOND)=874.266 E(ANGL)=420.394 | | E(DIHE)=2863.822 E(IMPR)=93.581 E(VDW )=1617.267 E(ELEC)=-26355.563 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=86.923 | | 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)=19.193 E(kin)=12.239 temperature=0.712 | | Etotal =21.422 grad(E)=0.298 E(BOND)=14.410 E(ANGL)=10.172 | | E(DIHE)=2.443 E(IMPR)=2.481 E(VDW )=34.342 E(ELEC)=48.631 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19409.593 E(kin)=894.292 temperature=52.023 | | Etotal =-20303.885 grad(E)=11.643 E(BOND)=883.984 E(ANGL)=434.879 | | E(DIHE)=2864.291 E(IMPR)=97.774 E(VDW )=1568.247 E(ELEC)=-26246.072 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=84.803 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.883 E(kin)=36.265 temperature=2.110 | | Etotal =122.357 grad(E)=0.583 E(BOND)=22.359 E(ANGL)=25.116 | | E(DIHE)=2.527 E(IMPR)=5.471 E(VDW )=57.505 E(ELEC)=126.729 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19539.643 E(kin)=869.129 temperature=50.560 | | Etotal =-20408.771 grad(E)=11.141 E(BOND)=889.319 E(ANGL)=418.502 | | E(DIHE)=2869.119 E(IMPR)=97.856 E(VDW )=1617.070 E(ELEC)=-26390.961 | | E(HARM)=0.000 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=82.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19549.301 E(kin)=857.467 temperature=49.881 | | Etotal =-20406.768 grad(E)=11.220 E(BOND)=870.310 E(ANGL)=422.962 | | E(DIHE)=2866.387 E(IMPR)=93.641 E(VDW )=1635.309 E(ELEC)=-26387.778 | | E(HARM)=0.000 E(CDIH)=8.216 E(NCS )=0.000 E(NOE )=84.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.031 E(kin)=8.273 temperature=0.481 | | Etotal =11.403 grad(E)=0.159 E(BOND)=11.612 E(ANGL)=8.350 | | E(DIHE)=4.171 E(IMPR)=2.828 E(VDW )=18.409 E(ELEC)=26.519 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.914 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19456.162 E(kin)=882.017 temperature=51.309 | | Etotal =-20338.179 grad(E)=11.502 E(BOND)=879.426 E(ANGL)=430.907 | | E(DIHE)=2864.990 E(IMPR)=96.396 E(VDW )=1590.601 E(ELEC)=-26293.308 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=84.597 | | 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)=141.935 E(kin)=34.655 temperature=2.016 | | Etotal =111.249 grad(E)=0.525 E(BOND)=20.488 E(ANGL)=21.802 | | E(DIHE)=3.322 E(IMPR)=5.140 E(VDW )=57.592 E(ELEC)=124.111 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19493.991 E(kin)=843.406 temperature=49.063 | | Etotal =-20337.397 grad(E)=11.496 E(BOND)=891.456 E(ANGL)=447.056 | | E(DIHE)=2863.262 E(IMPR)=102.754 E(VDW )=1619.612 E(ELEC)=-26350.095 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=80.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19518.561 E(kin)=853.460 temperature=49.648 | | Etotal =-20372.022 grad(E)=11.314 E(BOND)=874.594 E(ANGL)=426.721 | | E(DIHE)=2865.867 E(IMPR)=97.554 E(VDW )=1619.738 E(ELEC)=-26347.260 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=83.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.932 E(kin)=7.093 temperature=0.413 | | Etotal =16.942 grad(E)=0.102 E(BOND)=11.030 E(ANGL)=6.841 | | E(DIHE)=1.724 E(IMPR)=2.046 E(VDW )=6.286 E(ELEC)=13.421 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19471.762 E(kin)=874.878 temperature=50.894 | | Etotal =-20346.640 grad(E)=11.455 E(BOND)=878.218 E(ANGL)=429.860 | | E(DIHE)=2865.209 E(IMPR)=96.686 E(VDW )=1597.885 E(ELEC)=-26306.796 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=84.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.075 E(kin)=32.653 temperature=1.899 | | Etotal =97.820 grad(E)=0.464 E(BOND)=18.698 E(ANGL)=19.274 | | E(DIHE)=3.027 E(IMPR)=4.595 E(VDW )=51.543 E(ELEC)=110.197 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00332 0.00472 -0.00136 ang. mom. [amu A/ps] : -15471.75951 40258.33365 20132.25504 kin. ener. [Kcal/mol] : 0.01213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19913.494 E(kin)=423.903 temperature=24.660 | | Etotal =-20337.397 grad(E)=11.496 E(BOND)=891.456 E(ANGL)=447.056 | | E(DIHE)=2863.262 E(IMPR)=102.754 E(VDW )=1619.612 E(ELEC)=-26350.095 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=80.887 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20389.488 E(kin)=447.359 temperature=26.024 | | Etotal =-20836.847 grad(E)=8.021 E(BOND)=783.466 E(ANGL)=333.346 | | E(DIHE)=2861.979 E(IMPR)=75.600 E(VDW )=1650.587 E(ELEC)=-26629.644 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=80.302 | | 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)=-20218.817 E(kin)=487.954 temperature=28.386 | | Etotal =-20706.772 grad(E)=8.658 E(BOND)=788.883 E(ANGL)=353.826 | | E(DIHE)=2862.474 E(IMPR)=81.195 E(VDW )=1606.607 E(ELEC)=-26488.433 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=82.312 | | 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)=146.469 E(kin)=33.929 temperature=1.974 | | Etotal =119.645 grad(E)=0.759 E(BOND)=20.561 E(ANGL)=23.524 | | E(DIHE)=2.467 E(IMPR)=3.681 E(VDW )=16.735 E(ELEC)=87.344 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.396 | | 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 810532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20453.759 E(kin)=435.438 temperature=25.331 | | Etotal =-20889.197 grad(E)=7.442 E(BOND)=786.483 E(ANGL)=320.479 | | E(DIHE)=2860.960 E(IMPR)=72.888 E(VDW )=1742.069 E(ELEC)=-26763.636 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=83.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20426.580 E(kin)=437.120 temperature=25.428 | | Etotal =-20863.700 grad(E)=7.785 E(BOND)=770.199 E(ANGL)=329.421 | | E(DIHE)=2861.866 E(IMPR)=74.072 E(VDW )=1698.787 E(ELEC)=-26685.831 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=80.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.145 E(kin)=9.184 temperature=0.534 | | Etotal =18.046 grad(E)=0.301 E(BOND)=12.812 E(ANGL)=7.325 | | E(DIHE)=2.111 E(IMPR)=2.112 E(VDW )=25.730 E(ELEC)=38.916 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=1.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20322.699 E(kin)=462.537 temperature=26.907 | | Etotal =-20785.236 grad(E)=8.221 E(BOND)=779.541 E(ANGL)=341.624 | | E(DIHE)=2862.170 E(IMPR)=77.634 E(VDW )=1652.697 E(ELEC)=-26587.132 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=81.654 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.190 E(kin)=35.550 temperature=2.068 | | Etotal =116.090 grad(E)=0.724 E(BOND)=19.512 E(ANGL)=21.270 | | E(DIHE)=2.316 E(IMPR)=4.658 E(VDW )=50.944 E(ELEC)=119.638 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.639 | | 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 810964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20444.021 E(kin)=434.273 temperature=25.263 | | Etotal =-20878.293 grad(E)=7.609 E(BOND)=776.448 E(ANGL)=316.147 | | E(DIHE)=2859.729 E(IMPR)=74.222 E(VDW )=1662.797 E(ELEC)=-26660.432 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=84.552 | | 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)=-20450.664 E(kin)=428.637 temperature=24.935 | | Etotal =-20879.301 grad(E)=7.690 E(BOND)=768.732 E(ANGL)=323.616 | | E(DIHE)=2857.353 E(IMPR)=72.383 E(VDW )=1706.612 E(ELEC)=-26700.266 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=84.908 | | 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)=3.699 E(kin)=5.544 temperature=0.323 | | Etotal =7.045 grad(E)=0.181 E(BOND)=10.706 E(ANGL)=5.641 | | E(DIHE)=2.468 E(IMPR)=1.404 E(VDW )=26.513 E(ELEC)=30.734 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20365.354 E(kin)=451.237 temperature=26.250 | | Etotal =-20816.591 grad(E)=8.044 E(BOND)=775.938 E(ANGL)=335.621 | | E(DIHE)=2860.564 E(IMPR)=75.883 E(VDW )=1670.669 E(ELEC)=-26624.843 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=82.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.487 E(kin)=33.289 temperature=1.937 | | Etotal =104.725 grad(E)=0.651 E(BOND)=17.832 E(ANGL)=19.603 | | E(DIHE)=3.281 E(IMPR)=4.609 E(VDW )=51.093 E(ELEC)=112.700 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20403.105 E(kin)=415.051 temperature=24.145 | | Etotal =-20818.157 grad(E)=8.142 E(BOND)=782.970 E(ANGL)=338.667 | | E(DIHE)=2861.570 E(IMPR)=74.233 E(VDW )=1673.489 E(ELEC)=-26637.813 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=82.080 | | 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)=-20426.306 E(kin)=424.527 temperature=24.696 | | Etotal =-20850.834 grad(E)=7.803 E(BOND)=768.124 E(ANGL)=327.839 | | E(DIHE)=2859.756 E(IMPR)=73.712 E(VDW )=1648.832 E(ELEC)=-26617.520 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=80.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.665 E(kin)=4.124 temperature=0.240 | | Etotal =13.614 grad(E)=0.146 E(BOND)=11.308 E(ANGL)=5.734 | | E(DIHE)=1.367 E(IMPR)=1.420 E(VDW )=10.995 E(ELEC)=16.449 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20380.592 E(kin)=444.560 temperature=25.861 | | Etotal =-20825.152 grad(E)=7.984 E(BOND)=773.985 E(ANGL)=333.675 | | E(DIHE)=2860.362 E(IMPR)=75.341 E(VDW )=1665.209 E(ELEC)=-26623.012 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=82.267 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.564 E(kin)=31.131 temperature=1.811 | | Etotal =92.151 grad(E)=0.578 E(BOND)=16.790 E(ANGL)=17.544 | | E(DIHE)=2.943 E(IMPR)=4.162 E(VDW )=45.580 E(ELEC)=97.999 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=2.325 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26655 13.48125 16.38543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20818.157 grad(E)=8.142 E(BOND)=782.970 E(ANGL)=338.667 | | E(DIHE)=2861.570 E(IMPR)=74.233 E(VDW )=1673.489 E(ELEC)=-26637.813 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=82.080 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20826.178 grad(E)=7.903 E(BOND)=779.191 E(ANGL)=335.188 | | E(DIHE)=2861.505 E(IMPR)=73.685 E(VDW )=1673.356 E(ELEC)=-26637.789 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=82.060 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20887.578 grad(E)=5.858 E(BOND)=749.566 E(ANGL)=309.185 | | E(DIHE)=2860.966 E(IMPR)=69.695 E(VDW )=1672.239 E(ELEC)=-26637.573 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=81.883 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20956.259 grad(E)=3.932 E(BOND)=709.139 E(ANGL)=286.530 | | E(DIHE)=2859.903 E(IMPR)=67.332 E(VDW )=1669.963 E(ELEC)=-26637.022 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=81.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20991.249 grad(E)=4.193 E(BOND)=685.199 E(ANGL)=277.860 | | E(DIHE)=2859.431 E(IMPR)=68.400 E(VDW )=1666.787 E(ELEC)=-26636.449 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=81.226 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-20991.511 grad(E)=4.573 E(BOND)=683.838 E(ANGL)=277.314 | | E(DIHE)=2859.402 E(IMPR)=70.325 E(VDW )=1666.507 E(ELEC)=-26636.395 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=81.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21016.371 grad(E)=3.739 E(BOND)=675.584 E(ANGL)=270.498 | | E(DIHE)=2858.938 E(IMPR)=65.230 E(VDW )=1662.165 E(ELEC)=-26636.142 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=80.992 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21018.739 grad(E)=2.694 E(BOND)=674.927 E(ANGL)=270.907 | | E(DIHE)=2859.020 E(IMPR)=62.146 E(VDW )=1663.090 E(ELEC)=-26636.198 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=81.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21031.465 grad(E)=1.921 E(BOND)=671.242 E(ANGL)=267.673 | | E(DIHE)=2858.692 E(IMPR)=59.280 E(VDW )=1661.236 E(ELEC)=-26636.932 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=80.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21033.206 grad(E)=2.570 E(BOND)=670.221 E(ANGL)=266.557 | | E(DIHE)=2858.568 E(IMPR)=61.114 E(VDW )=1660.292 E(ELEC)=-26637.325 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=80.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21048.497 grad(E)=2.744 E(BOND)=665.985 E(ANGL)=262.495 | | E(DIHE)=2858.507 E(IMPR)=60.615 E(VDW )=1656.803 E(ELEC)=-26640.151 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=80.640 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21048.906 grad(E)=3.235 E(BOND)=665.793 E(ANGL)=262.055 | | E(DIHE)=2858.505 E(IMPR)=62.027 E(VDW )=1656.168 E(ELEC)=-26640.693 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=80.602 | | 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 =-21065.190 grad(E)=2.392 E(BOND)=664.852 E(ANGL)=259.672 | | E(DIHE)=2858.499 E(IMPR)=58.421 E(VDW )=1651.895 E(ELEC)=-26645.395 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=80.351 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21065.212 grad(E)=2.481 E(BOND)=664.947 E(ANGL)=259.665 | | E(DIHE)=2858.502 E(IMPR)=58.649 E(VDW )=1651.743 E(ELEC)=-26645.574 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=80.343 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21076.949 grad(E)=2.175 E(BOND)=663.469 E(ANGL)=257.626 | | E(DIHE)=2858.225 E(IMPR)=58.033 E(VDW )=1649.031 E(ELEC)=-26649.942 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=80.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21077.568 grad(E)=2.710 E(BOND)=663.665 E(ANGL)=257.413 | | E(DIHE)=2858.156 E(IMPR)=59.523 E(VDW )=1648.304 E(ELEC)=-26651.195 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=80.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21092.596 grad(E)=2.055 E(BOND)=664.942 E(ANGL)=255.153 | | E(DIHE)=2857.850 E(IMPR)=57.188 E(VDW )=1644.800 E(ELEC)=-26659.062 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=80.173 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21093.332 grad(E)=2.513 E(BOND)=666.202 E(ANGL)=255.063 | | E(DIHE)=2857.785 E(IMPR)=58.349 E(VDW )=1643.937 E(ELEC)=-26661.218 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=80.173 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21111.460 grad(E)=1.789 E(BOND)=667.149 E(ANGL)=252.053 | | E(DIHE)=2857.926 E(IMPR)=57.032 E(VDW )=1640.298 E(ELEC)=-26672.590 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=80.212 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21113.778 grad(E)=2.378 E(BOND)=669.846 E(ANGL)=252.282 | | E(DIHE)=2858.048 E(IMPR)=58.759 E(VDW )=1638.768 E(ELEC)=-26678.334 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=80.255 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21123.617 grad(E)=3.921 E(BOND)=675.011 E(ANGL)=251.625 | | E(DIHE)=2858.047 E(IMPR)=63.883 E(VDW )=1635.423 E(ELEC)=-26693.922 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=80.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21126.298 grad(E)=2.572 E(BOND)=671.848 E(ANGL)=251.157 | | E(DIHE)=2858.021 E(IMPR)=58.977 E(VDW )=1636.292 E(ELEC)=-26689.012 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=80.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21131.053 grad(E)=3.368 E(BOND)=676.343 E(ANGL)=250.318 | | E(DIHE)=2858.045 E(IMPR)=61.942 E(VDW )=1634.408 E(ELEC)=-26698.403 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=80.356 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21134.023 grad(E)=1.832 E(BOND)=673.651 E(ANGL)=250.138 | | E(DIHE)=2858.023 E(IMPR)=57.656 E(VDW )=1635.024 E(ELEC)=-26694.819 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=80.321 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21139.863 grad(E)=1.233 E(BOND)=673.087 E(ANGL)=248.881 | | E(DIHE)=2858.020 E(IMPR)=56.293 E(VDW )=1634.211 E(ELEC)=-26696.778 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=80.391 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21141.711 grad(E)=1.656 E(BOND)=673.602 E(ANGL)=248.338 | | E(DIHE)=2858.039 E(IMPR)=56.876 E(VDW )=1633.521 E(ELEC)=-26698.653 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=80.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21148.918 grad(E)=1.955 E(BOND)=671.712 E(ANGL)=246.730 | | E(DIHE)=2857.879 E(IMPR)=56.622 E(VDW )=1632.350 E(ELEC)=-26701.201 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=80.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21149.077 grad(E)=2.274 E(BOND)=671.613 E(ANGL)=246.607 | | E(DIHE)=2857.857 E(IMPR)=57.233 E(VDW )=1632.175 E(ELEC)=-26701.639 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=80.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21157.272 grad(E)=1.590 E(BOND)=670.083 E(ANGL)=246.018 | | E(DIHE)=2857.492 E(IMPR)=55.650 E(VDW )=1630.961 E(ELEC)=-26704.908 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=80.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21157.377 grad(E)=1.768 E(BOND)=670.091 E(ANGL)=246.086 | | E(DIHE)=2857.450 E(IMPR)=55.997 E(VDW )=1630.836 E(ELEC)=-26705.320 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=80.896 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21164.688 grad(E)=1.133 E(BOND)=667.756 E(ANGL)=245.736 | | E(DIHE)=2857.112 E(IMPR)=55.194 E(VDW )=1630.095 E(ELEC)=-26708.001 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=81.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21166.632 grad(E)=1.462 E(BOND)=667.345 E(ANGL)=246.288 | | E(DIHE)=2856.854 E(IMPR)=56.041 E(VDW )=1629.628 E(ELEC)=-26710.259 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=81.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21172.076 grad(E)=1.766 E(BOND)=665.741 E(ANGL)=245.171 | | E(DIHE)=2857.043 E(IMPR)=56.645 E(VDW )=1628.940 E(ELEC)=-26713.580 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=81.405 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21172.184 grad(E)=1.539 E(BOND)=665.710 E(ANGL)=245.173 | | E(DIHE)=2857.014 E(IMPR)=56.204 E(VDW )=1629.006 E(ELEC)=-26713.175 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=81.371 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21175.999 grad(E)=2.206 E(BOND)=664.854 E(ANGL)=244.138 | | E(DIHE)=2857.175 E(IMPR)=57.578 E(VDW )=1628.749 E(ELEC)=-26716.768 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=81.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21176.413 grad(E)=1.639 E(BOND)=664.850 E(ANGL)=244.239 | | E(DIHE)=2857.131 E(IMPR)=56.328 E(VDW )=1628.785 E(ELEC)=-26715.916 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=81.502 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21182.072 grad(E)=1.322 E(BOND)=664.264 E(ANGL)=243.398 | | E(DIHE)=2857.033 E(IMPR)=55.926 E(VDW )=1628.897 E(ELEC)=-26719.655 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=81.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21182.805 grad(E)=1.812 E(BOND)=664.516 E(ANGL)=243.341 | | E(DIHE)=2857.003 E(IMPR)=56.819 E(VDW )=1629.025 E(ELEC)=-26721.558 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=81.542 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21187.230 grad(E)=2.160 E(BOND)=666.048 E(ANGL)=243.773 | | E(DIHE)=2856.617 E(IMPR)=57.613 E(VDW )=1629.950 E(ELEC)=-26729.049 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=81.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21187.693 grad(E)=1.597 E(BOND)=665.449 E(ANGL)=243.499 | | E(DIHE)=2856.701 E(IMPR)=56.399 E(VDW )=1629.692 E(ELEC)=-26727.293 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=81.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21192.912 grad(E)=1.097 E(BOND)=666.254 E(ANGL)=243.528 | | E(DIHE)=2856.335 E(IMPR)=55.655 E(VDW )=1630.410 E(ELEC)=-26732.827 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=81.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21193.758 grad(E)=1.469 E(BOND)=667.379 E(ANGL)=243.943 | | E(DIHE)=2856.138 E(IMPR)=56.270 E(VDW )=1630.918 E(ELEC)=-26736.111 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=81.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21198.870 grad(E)=1.579 E(BOND)=668.791 E(ANGL)=243.467 | | E(DIHE)=2855.836 E(IMPR)=56.135 E(VDW )=1632.269 E(ELEC)=-26743.032 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=80.896 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21198.870 grad(E)=1.576 E(BOND)=668.786 E(ANGL)=243.467 | | E(DIHE)=2855.836 E(IMPR)=56.130 E(VDW )=1632.266 E(ELEC)=-26743.019 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=80.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21202.432 grad(E)=1.903 E(BOND)=670.136 E(ANGL)=242.657 | | E(DIHE)=2855.701 E(IMPR)=56.954 E(VDW )=1633.902 E(ELEC)=-26749.251 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=80.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21202.792 grad(E)=1.413 E(BOND)=669.592 E(ANGL)=242.703 | | E(DIHE)=2855.727 E(IMPR)=56.001 E(VDW )=1633.491 E(ELEC)=-26747.807 | | E(HARM)=0.000 E(CDIH)=6.795 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21207.015 grad(E)=0.905 E(BOND)=669.878 E(ANGL)=241.908 | | E(DIHE)=2855.812 E(IMPR)=55.188 E(VDW )=1634.668 E(ELEC)=-26751.797 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=80.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21207.580 grad(E)=1.159 E(BOND)=670.512 E(ANGL)=241.782 | | E(DIHE)=2855.873 E(IMPR)=55.525 E(VDW )=1635.337 E(ELEC)=-26753.875 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=80.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21211.702 grad(E)=0.950 E(BOND)=670.677 E(ANGL)=241.565 | | E(DIHE)=2855.813 E(IMPR)=55.115 E(VDW )=1636.816 E(ELEC)=-26758.974 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=80.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21212.045 grad(E)=1.236 E(BOND)=671.163 E(ANGL)=241.758 | | E(DIHE)=2855.803 E(IMPR)=55.392 E(VDW )=1637.423 E(ELEC)=-26760.923 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=80.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21213.878 grad(E)=2.468 E(BOND)=671.032 E(ANGL)=241.950 | | E(DIHE)=2855.890 E(IMPR)=57.514 E(VDW )=1639.514 E(ELEC)=-26767.064 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=80.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21214.854 grad(E)=1.485 E(BOND)=670.837 E(ANGL)=241.705 | | E(DIHE)=2855.851 E(IMPR)=55.548 E(VDW )=1638.703 E(ELEC)=-26764.792 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=80.455 | | 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= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-21218.405 grad(E)=0.956 E(BOND)=669.891 E(ANGL)=241.491 | | E(DIHE)=2855.879 E(IMPR)=54.947 E(VDW )=1640.060 E(ELEC)=-26767.890 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=80.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21218.672 grad(E)=1.184 E(BOND)=669.805 E(ANGL)=241.585 | | E(DIHE)=2855.896 E(IMPR)=55.247 E(VDW )=1640.577 E(ELEC)=-26769.000 | | E(HARM)=0.000 E(CDIH)=6.683 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21221.915 grad(E)=0.835 E(BOND)=668.205 E(ANGL)=241.098 | | E(DIHE)=2855.769 E(IMPR)=54.805 E(VDW )=1641.866 E(ELEC)=-26770.801 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=80.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21222.328 grad(E)=1.104 E(BOND)=667.742 E(ANGL)=241.079 | | E(DIHE)=2855.714 E(IMPR)=55.168 E(VDW )=1642.555 E(ELEC)=-26771.708 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=80.574 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21223.812 grad(E)=1.868 E(BOND)=666.920 E(ANGL)=241.234 | | E(DIHE)=2855.516 E(IMPR)=55.951 E(VDW )=1644.447 E(ELEC)=-26775.054 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=80.503 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21224.400 grad(E)=1.158 E(BOND)=667.006 E(ANGL)=241.052 | | E(DIHE)=2855.580 E(IMPR)=54.945 E(VDW )=1643.770 E(ELEC)=-26773.894 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=80.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21226.902 grad(E)=0.778 E(BOND)=667.111 E(ANGL)=241.233 | | E(DIHE)=2855.381 E(IMPR)=54.353 E(VDW )=1645.035 E(ELEC)=-26777.149 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=80.427 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21227.014 grad(E)=0.932 E(BOND)=667.285 E(ANGL)=241.370 | | E(DIHE)=2855.333 E(IMPR)=54.480 E(VDW )=1645.378 E(ELEC)=-26777.998 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=80.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21229.477 grad(E)=0.716 E(BOND)=667.633 E(ANGL)=241.346 | | E(DIHE)=2855.263 E(IMPR)=54.311 E(VDW )=1646.692 E(ELEC)=-26781.718 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=80.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21230.124 grad(E)=1.054 E(BOND)=668.392 E(ANGL)=241.644 | | E(DIHE)=2855.223 E(IMPR)=54.680 E(VDW )=1647.837 E(ELEC)=-26784.830 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=80.273 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21232.125 grad(E)=1.598 E(BOND)=669.185 E(ANGL)=241.296 | | E(DIHE)=2855.260 E(IMPR)=55.653 E(VDW )=1650.730 E(ELEC)=-26791.132 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=80.261 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21232.416 grad(E)=1.147 E(BOND)=668.823 E(ANGL)=241.286 | | E(DIHE)=2855.246 E(IMPR)=54.870 E(VDW )=1649.950 E(ELEC)=-26789.477 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=80.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21234.804 grad(E)=0.959 E(BOND)=669.184 E(ANGL)=240.755 | | E(DIHE)=2855.333 E(IMPR)=54.593 E(VDW )=1652.158 E(ELEC)=-26793.846 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=80.320 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21234.808 grad(E)=0.999 E(BOND)=669.225 E(ANGL)=240.748 | | E(DIHE)=2855.337 E(IMPR)=54.632 E(VDW )=1652.258 E(ELEC)=-26794.037 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=80.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21236.527 grad(E)=1.121 E(BOND)=669.754 E(ANGL)=240.448 | | E(DIHE)=2855.318 E(IMPR)=54.733 E(VDW )=1653.927 E(ELEC)=-26797.793 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=80.427 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21236.532 grad(E)=1.066 E(BOND)=669.712 E(ANGL)=240.453 | | E(DIHE)=2855.319 E(IMPR)=54.671 E(VDW )=1653.845 E(ELEC)=-26797.612 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=80.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21238.508 grad(E)=0.766 E(BOND)=670.601 E(ANGL)=240.321 | | E(DIHE)=2855.257 E(IMPR)=54.271 E(VDW )=1655.454 E(ELEC)=-26801.605 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=80.584 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21238.553 grad(E)=0.878 E(BOND)=670.831 E(ANGL)=240.346 | | E(DIHE)=2855.249 E(IMPR)=54.356 E(VDW )=1655.742 E(ELEC)=-26802.299 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=80.612 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.575 grad(E)=0.653 E(BOND)=671.270 E(ANGL)=240.008 | | E(DIHE)=2855.238 E(IMPR)=54.179 E(VDW )=1657.075 E(ELEC)=-26805.750 | | E(HARM)=0.000 E(CDIH)=6.586 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21241.137 grad(E)=0.950 E(BOND)=672.046 E(ANGL)=239.970 | | E(DIHE)=2855.245 E(IMPR)=54.490 E(VDW )=1658.285 E(ELEC)=-26808.765 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=81.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21242.293 grad(E)=1.688 E(BOND)=672.478 E(ANGL)=239.176 | | E(DIHE)=2855.270 E(IMPR)=55.837 E(VDW )=1661.183 E(ELEC)=-26814.265 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=81.431 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21242.802 grad(E)=1.036 E(BOND)=672.164 E(ANGL)=239.353 | | E(DIHE)=2855.255 E(IMPR)=54.745 E(VDW )=1660.129 E(ELEC)=-26812.309 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=81.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.762 grad(E)=0.738 E(BOND)=671.706 E(ANGL)=238.861 | | E(DIHE)=2855.181 E(IMPR)=54.560 E(VDW )=1662.104 E(ELEC)=-26815.202 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=81.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21244.826 grad(E)=0.869 E(BOND)=671.696 E(ANGL)=238.817 | | E(DIHE)=2855.168 E(IMPR)=54.707 E(VDW )=1662.542 E(ELEC)=-26815.826 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=81.541 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21246.727 grad(E)=0.645 E(BOND)=670.823 E(ANGL)=238.757 | | E(DIHE)=2855.053 E(IMPR)=54.386 E(VDW )=1664.361 E(ELEC)=-26818.124 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=81.589 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21246.978 grad(E)=0.867 E(BOND)=670.590 E(ANGL)=238.864 | | E(DIHE)=2855.005 E(IMPR)=54.542 E(VDW )=1665.329 E(ELEC)=-26819.312 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=81.617 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21247.752 grad(E)=1.680 E(BOND)=670.174 E(ANGL)=239.331 | | E(DIHE)=2854.991 E(IMPR)=55.429 E(VDW )=1668.224 E(ELEC)=-26823.805 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=81.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21248.289 grad(E)=0.968 E(BOND)=670.183 E(ANGL)=239.049 | | E(DIHE)=2854.992 E(IMPR)=54.533 E(VDW )=1667.077 E(ELEC)=-26822.054 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=81.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.723 grad(E)=0.664 E(BOND)=670.188 E(ANGL)=239.398 | | E(DIHE)=2855.024 E(IMPR)=54.171 E(VDW )=1668.857 E(ELEC)=-26825.241 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=81.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21249.736 grad(E)=0.726 E(BOND)=670.220 E(ANGL)=239.456 | | E(DIHE)=2855.029 E(IMPR)=54.209 E(VDW )=1669.047 E(ELEC)=-26825.575 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=81.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.977 grad(E)=0.520 E(BOND)=670.241 E(ANGL)=239.544 | | E(DIHE)=2854.948 E(IMPR)=54.007 E(VDW )=1670.155 E(ELEC)=-26827.648 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=81.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.446 grad(E)=0.740 E(BOND)=670.578 E(ANGL)=239.844 | | E(DIHE)=2854.872 E(IMPR)=54.085 E(VDW )=1671.396 E(ELEC)=-26829.921 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=81.290 | | 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= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-21252.842 grad(E)=1.107 E(BOND)=670.812 E(ANGL)=239.940 | | E(DIHE)=2854.522 E(IMPR)=54.596 E(VDW )=1673.832 E(ELEC)=-26834.015 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=81.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21252.891 grad(E)=0.929 E(BOND)=670.721 E(ANGL)=239.886 | | E(DIHE)=2854.573 E(IMPR)=54.359 E(VDW )=1673.449 E(ELEC)=-26833.383 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=81.161 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.425 grad(E)=0.744 E(BOND)=671.219 E(ANGL)=240.027 | | E(DIHE)=2854.356 E(IMPR)=54.190 E(VDW )=1675.575 E(ELEC)=-26837.164 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=81.061 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21254.431 grad(E)=0.790 E(BOND)=671.273 E(ANGL)=240.052 | | E(DIHE)=2854.342 E(IMPR)=54.231 E(VDW )=1675.717 E(ELEC)=-26837.413 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=81.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21255.832 grad(E)=0.656 E(BOND)=671.978 E(ANGL)=240.174 | | E(DIHE)=2854.235 E(IMPR)=54.179 E(VDW )=1677.280 E(ELEC)=-26841.061 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=81.041 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21255.933 grad(E)=0.840 E(BOND)=672.316 E(ANGL)=240.279 | | E(DIHE)=2854.202 E(IMPR)=54.372 E(VDW )=1677.835 E(ELEC)=-26842.331 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=81.037 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.049 grad(E)=0.999 E(BOND)=673.599 E(ANGL)=240.564 | | E(DIHE)=2854.125 E(IMPR)=54.469 E(VDW )=1680.015 E(ELEC)=-26847.346 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=81.139 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21257.128 grad(E)=0.777 E(BOND)=673.276 E(ANGL)=240.464 | | E(DIHE)=2854.139 E(IMPR)=54.259 E(VDW )=1679.563 E(ELEC)=-26846.324 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=81.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.381 grad(E)=0.610 E(BOND)=673.630 E(ANGL)=240.312 | | E(DIHE)=2854.004 E(IMPR)=54.087 E(VDW )=1681.117 E(ELEC)=-26849.169 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=81.275 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21258.454 grad(E)=0.758 E(BOND)=673.820 E(ANGL)=240.312 | | E(DIHE)=2853.967 E(IMPR)=54.201 E(VDW )=1681.603 E(ELEC)=-26850.042 | | E(HARM)=0.000 E(CDIH)=6.362 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21259.470 grad(E)=1.046 E(BOND)=673.679 E(ANGL)=239.737 | | E(DIHE)=2853.838 E(IMPR)=54.441 E(VDW )=1683.691 E(ELEC)=-26852.776 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=81.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.511 grad(E)=0.866 E(BOND)=673.662 E(ANGL)=239.804 | | E(DIHE)=2853.859 E(IMPR)=54.269 E(VDW )=1683.342 E(ELEC)=-26852.326 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=81.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.746 grad(E)=0.599 E(BOND)=673.411 E(ANGL)=239.322 | | E(DIHE)=2853.851 E(IMPR)=54.038 E(VDW )=1685.093 E(ELEC)=-26854.532 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=81.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21260.782 grad(E)=0.698 E(BOND)=673.406 E(ANGL)=239.258 | | E(DIHE)=2853.853 E(IMPR)=54.113 E(VDW )=1685.452 E(ELEC)=-26854.976 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=81.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.034 grad(E)=0.483 E(BOND)=673.316 E(ANGL)=239.079 | | E(DIHE)=2853.921 E(IMPR)=53.880 E(VDW )=1686.845 E(ELEC)=-26857.220 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=81.813 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.524 grad(E)=0.649 E(BOND)=673.583 E(ANGL)=239.113 | | E(DIHE)=2854.008 E(IMPR)=53.859 E(VDW )=1688.453 E(ELEC)=-26859.748 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=81.905 | | 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= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-21263.881 grad(E)=0.867 E(BOND)=673.497 E(ANGL)=239.493 | | E(DIHE)=2854.204 E(IMPR)=53.803 E(VDW )=1691.275 E(ELEC)=-26864.219 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=81.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21263.895 grad(E)=0.786 E(BOND)=673.462 E(ANGL)=239.431 | | E(DIHE)=2854.185 E(IMPR)=53.748 E(VDW )=1691.013 E(ELEC)=-26863.811 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=81.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.414 grad(E)=1.231 E(BOND)=673.285 E(ANGL)=239.441 | | E(DIHE)=2854.265 E(IMPR)=54.191 E(VDW )=1693.780 E(ELEC)=-26867.381 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=81.796 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21264.740 grad(E)=0.702 E(BOND)=673.265 E(ANGL)=239.383 | | E(DIHE)=2854.232 E(IMPR)=53.655 E(VDW )=1692.710 E(ELEC)=-26866.016 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=81.830 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.692 grad(E)=0.491 E(BOND)=672.816 E(ANGL)=239.029 | | E(DIHE)=2854.215 E(IMPR)=53.520 E(VDW )=1694.164 E(ELEC)=-26867.460 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=81.753 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21265.875 grad(E)=0.667 E(BOND)=672.634 E(ANGL)=238.876 | | E(DIHE)=2854.208 E(IMPR)=53.654 E(VDW )=1695.151 E(ELEC)=-26868.427 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=81.703 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21266.835 grad(E)=0.834 E(BOND)=672.307 E(ANGL)=238.549 | | E(DIHE)=2854.156 E(IMPR)=53.749 E(VDW )=1697.464 E(ELEC)=-26871.008 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=81.598 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21266.838 grad(E)=0.792 E(BOND)=672.313 E(ANGL)=238.559 | | E(DIHE)=2854.158 E(IMPR)=53.712 E(VDW )=1697.345 E(ELEC)=-26870.877 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=81.603 | | 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= 0.0002 ----------------------- | Etotal =-21267.796 grad(E)=0.680 E(BOND)=672.444 E(ANGL)=238.477 | | E(DIHE)=2854.116 E(IMPR)=53.768 E(VDW )=1699.521 E(ELEC)=-26873.945 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=81.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21267.796 grad(E)=0.677 E(BOND)=672.442 E(ANGL)=238.477 | | E(DIHE)=2854.116 E(IMPR)=53.765 E(VDW )=1699.512 E(ELEC)=-26873.933 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=81.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.795 grad(E)=0.482 E(BOND)=672.808 E(ANGL)=238.555 | | E(DIHE)=2854.118 E(IMPR)=53.661 E(VDW )=1701.014 E(ELEC)=-26876.706 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=81.480 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.020 grad(E)=0.665 E(BOND)=673.233 E(ANGL)=238.722 | | E(DIHE)=2854.123 E(IMPR)=53.820 E(VDW )=1702.154 E(ELEC)=-26878.781 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=81.450 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21270.028 grad(E)=0.833 E(BOND)=674.017 E(ANGL)=238.696 | | E(DIHE)=2853.992 E(IMPR)=54.067 E(VDW )=1704.637 E(ELEC)=-26883.180 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=81.436 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.048 grad(E)=0.729 E(BOND)=673.890 E(ANGL)=238.678 | | E(DIHE)=2854.007 E(IMPR)=53.954 E(VDW )=1704.332 E(ELEC)=-26882.646 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=81.438 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.088 grad(E)=0.604 E(BOND)=674.353 E(ANGL)=238.562 | | E(DIHE)=2853.944 E(IMPR)=53.847 E(VDW )=1706.415 E(ELEC)=-26886.016 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=81.473 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21271.088 grad(E)=0.611 E(BOND)=674.361 E(ANGL)=238.563 | | E(DIHE)=2853.943 E(IMPR)=53.852 E(VDW )=1706.440 E(ELEC)=-26886.055 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=81.474 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21272.052 grad(E)=0.484 E(BOND)=674.303 E(ANGL)=238.447 | | E(DIHE)=2853.978 E(IMPR)=53.751 E(VDW )=1707.877 E(ELEC)=-26888.200 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=81.527 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21272.178 grad(E)=0.655 E(BOND)=674.385 E(ANGL)=238.458 | | E(DIHE)=2854.000 E(IMPR)=53.861 E(VDW )=1708.624 E(ELEC)=-26889.298 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=81.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21272.901 grad(E)=0.996 E(BOND)=674.599 E(ANGL)=238.516 | | E(DIHE)=2854.124 E(IMPR)=54.188 E(VDW )=1710.895 E(ELEC)=-26893.037 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=81.589 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21272.993 grad(E)=0.731 E(BOND)=674.494 E(ANGL)=238.467 | | E(DIHE)=2854.091 E(IMPR)=53.927 E(VDW )=1710.318 E(ELEC)=-26892.097 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=81.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21273.932 grad(E)=0.557 E(BOND)=674.663 E(ANGL)=238.528 | | E(DIHE)=2854.242 E(IMPR)=53.865 E(VDW )=1712.075 E(ELEC)=-26895.139 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=81.564 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21273.954 grad(E)=0.642 E(BOND)=674.726 E(ANGL)=238.562 | | E(DIHE)=2854.270 E(IMPR)=53.936 E(VDW )=1712.391 E(ELEC)=-26895.679 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=81.562 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.931 grad(E)=0.526 E(BOND)=674.622 E(ANGL)=238.682 | | E(DIHE)=2854.505 E(IMPR)=53.751 E(VDW )=1714.051 E(ELEC)=-26898.334 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=81.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21275.061 grad(E)=0.720 E(BOND)=674.672 E(ANGL)=238.812 | | E(DIHE)=2854.630 E(IMPR)=53.841 E(VDW )=1714.926 E(ELEC)=-26899.715 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=81.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21275.532 grad(E)=1.131 E(BOND)=674.316 E(ANGL)=239.078 | | E(DIHE)=2854.803 E(IMPR)=54.078 E(VDW )=1717.622 E(ELEC)=-26903.036 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=81.439 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21275.764 grad(E)=0.674 E(BOND)=674.385 E(ANGL)=238.938 | | E(DIHE)=2854.738 E(IMPR)=53.706 E(VDW )=1716.632 E(ELEC)=-26901.827 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=81.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21276.615 grad(E)=0.431 E(BOND)=673.927 E(ANGL)=238.829 | | E(DIHE)=2854.676 E(IMPR)=53.568 E(VDW )=1718.172 E(ELEC)=-26903.348 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=81.417 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21276.758 grad(E)=0.549 E(BOND)=673.760 E(ANGL)=238.835 | | E(DIHE)=2854.642 E(IMPR)=53.651 E(VDW )=1719.120 E(ELEC)=-26904.272 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=81.390 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21277.675 grad(E)=0.402 E(BOND)=673.630 E(ANGL)=238.485 | | E(DIHE)=2854.575 E(IMPR)=53.597 E(VDW )=1720.787 E(ELEC)=-26906.278 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=81.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21277.867 grad(E)=0.551 E(BOND)=673.716 E(ANGL)=238.350 | | E(DIHE)=2854.532 E(IMPR)=53.685 E(VDW )=1721.986 E(ELEC)=-26907.700 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=81.295 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21278.712 grad(E)=0.882 E(BOND)=674.359 E(ANGL)=238.511 | | E(DIHE)=2854.427 E(IMPR)=54.062 E(VDW )=1724.509 E(ELEC)=-26912.068 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=81.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21278.763 grad(E)=0.707 E(BOND)=674.174 E(ANGL)=238.441 | | E(DIHE)=2854.445 E(IMPR)=53.891 E(VDW )=1724.019 E(ELEC)=-26911.229 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=81.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21279.371 grad(E)=0.799 E(BOND)=674.811 E(ANGL)=238.734 | | E(DIHE)=2854.326 E(IMPR)=54.033 E(VDW )=1725.950 E(ELEC)=-26914.701 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=81.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21279.441 grad(E)=0.587 E(BOND)=674.614 E(ANGL)=238.638 | | E(DIHE)=2854.354 E(IMPR)=53.858 E(VDW )=1725.478 E(ELEC)=-26913.861 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=81.327 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21280.153 grad(E)=0.422 E(BOND)=674.613 E(ANGL)=238.640 | | E(DIHE)=2854.263 E(IMPR)=53.742 E(VDW )=1726.415 E(ELEC)=-26915.349 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=81.359 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-21280.402 grad(E)=0.594 E(BOND)=674.776 E(ANGL)=238.751 | | E(DIHE)=2854.174 E(IMPR)=53.796 E(VDW )=1727.398 E(ELEC)=-26916.887 | | E(HARM)=0.000 E(CDIH)=6.195 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21280.885 grad(E)=1.038 E(BOND)=675.010 E(ANGL)=238.684 | | E(DIHE)=2854.238 E(IMPR)=53.952 E(VDW )=1729.346 E(ELEC)=-26919.899 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=81.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21281.044 grad(E)=0.669 E(BOND)=674.876 E(ANGL)=238.670 | | E(DIHE)=2854.214 E(IMPR)=53.685 E(VDW )=1728.694 E(ELEC)=-26918.901 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=81.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.745 grad(E)=0.519 E(BOND)=675.094 E(ANGL)=238.639 | | E(DIHE)=2854.292 E(IMPR)=53.585 E(VDW )=1729.956 E(ELEC)=-26921.119 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=81.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21281.751 grad(E)=0.566 E(BOND)=675.132 E(ANGL)=238.646 | | E(DIHE)=2854.300 E(IMPR)=53.612 E(VDW )=1730.086 E(ELEC)=-26921.345 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=81.531 | | 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 813080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21282.435 grad(E)=0.414 E(BOND)=675.320 E(ANGL)=238.820 | | E(DIHE)=2854.244 E(IMPR)=53.568 E(VDW )=1731.049 E(ELEC)=-26923.254 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=81.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21282.537 grad(E)=0.553 E(BOND)=675.500 E(ANGL)=238.968 | | E(DIHE)=2854.217 E(IMPR)=53.684 E(VDW )=1731.594 E(ELEC)=-26924.321 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=81.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21283.188 grad(E)=0.662 E(BOND)=675.569 E(ANGL)=239.128 | | E(DIHE)=2854.173 E(IMPR)=53.914 E(VDW )=1732.871 E(ELEC)=-26926.648 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=81.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21283.199 grad(E)=0.587 E(BOND)=675.541 E(ANGL)=239.098 | | E(DIHE)=2854.178 E(IMPR)=53.843 E(VDW )=1732.727 E(ELEC)=-26926.389 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=81.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21283.918 grad(E)=0.499 E(BOND)=675.321 E(ANGL)=238.890 | | E(DIHE)=2854.250 E(IMPR)=53.845 E(VDW )=1733.801 E(ELEC)=-26927.789 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=81.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21283.923 grad(E)=0.543 E(BOND)=675.316 E(ANGL)=238.880 | | E(DIHE)=2854.258 E(IMPR)=53.879 E(VDW )=1733.903 E(ELEC)=-26927.920 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=81.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21284.671 grad(E)=0.491 E(BOND)=674.899 E(ANGL)=238.456 | | E(DIHE)=2854.325 E(IMPR)=53.925 E(VDW )=1734.949 E(ELEC)=-26928.796 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=81.390 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21284.711 grad(E)=0.611 E(BOND)=674.828 E(ANGL)=238.368 | | E(DIHE)=2854.346 E(IMPR)=54.015 E(VDW )=1735.262 E(ELEC)=-26929.052 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=81.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21285.050 grad(E)=0.921 E(BOND)=674.657 E(ANGL)=238.430 | | E(DIHE)=2854.453 E(IMPR)=54.167 E(VDW )=1736.587 E(ELEC)=-26930.569 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=81.140 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21285.213 grad(E)=0.551 E(BOND)=674.676 E(ANGL)=238.377 | | E(DIHE)=2854.413 E(IMPR)=53.908 E(VDW )=1736.101 E(ELEC)=-26930.021 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=81.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21285.815 grad(E)=0.381 E(BOND)=674.641 E(ANGL)=238.594 | | E(DIHE)=2854.491 E(IMPR)=53.724 E(VDW )=1736.658 E(ELEC)=-26931.117 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=81.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21285.973 grad(E)=0.516 E(BOND)=674.728 E(ANGL)=238.846 | | E(DIHE)=2854.560 E(IMPR)=53.698 E(VDW )=1737.131 E(ELEC)=-26932.030 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=81.003 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21286.365 grad(E)=0.844 E(BOND)=674.694 E(ANGL)=238.966 | | E(DIHE)=2854.664 E(IMPR)=53.853 E(VDW )=1737.892 E(ELEC)=-26933.494 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=80.890 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21286.441 grad(E)=0.588 E(BOND)=674.671 E(ANGL)=238.912 | | E(DIHE)=2854.633 E(IMPR)=53.679 E(VDW )=1737.671 E(ELEC)=-26933.076 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=80.922 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.008 grad(E)=0.394 E(BOND)=674.528 E(ANGL)=238.848 | | E(DIHE)=2854.664 E(IMPR)=53.532 E(VDW )=1738.198 E(ELEC)=-26933.856 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=80.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21287.035 grad(E)=0.469 E(BOND)=674.523 E(ANGL)=238.852 | | E(DIHE)=2854.674 E(IMPR)=53.555 E(VDW )=1738.342 E(ELEC)=-26934.066 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=80.866 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.589 grad(E)=0.337 E(BOND)=674.365 E(ANGL)=238.705 | | E(DIHE)=2854.702 E(IMPR)=53.526 E(VDW )=1738.693 E(ELEC)=-26934.606 | | E(HARM)=0.000 E(CDIH)=6.178 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.757 grad(E)=0.467 E(BOND)=674.333 E(ANGL)=238.639 | | E(DIHE)=2854.733 E(IMPR)=53.635 E(VDW )=1739.028 E(ELEC)=-26935.106 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=80.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21288.460 grad(E)=0.489 E(BOND)=674.940 E(ANGL)=238.909 | | E(DIHE)=2854.641 E(IMPR)=53.736 E(VDW )=1739.429 E(ELEC)=-26937.157 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=80.846 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21288.460 grad(E)=0.481 E(BOND)=674.926 E(ANGL)=238.902 | | E(DIHE)=2854.643 E(IMPR)=53.729 E(VDW )=1739.422 E(ELEC)=-26937.124 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=80.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-21288.920 grad(E)=0.786 E(BOND)=675.694 E(ANGL)=239.493 | | E(DIHE)=2854.495 E(IMPR)=53.906 E(VDW )=1739.714 E(ELEC)=-26939.388 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=80.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21288.982 grad(E)=0.574 E(BOND)=675.457 E(ANGL)=239.315 | | E(DIHE)=2854.532 E(IMPR)=53.753 E(VDW )=1739.636 E(ELEC)=-26938.807 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=80.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.490 grad(E)=0.509 E(BOND)=675.838 E(ANGL)=239.659 | | E(DIHE)=2854.436 E(IMPR)=53.688 E(VDW )=1739.903 E(ELEC)=-26940.188 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=80.918 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21289.490 grad(E)=0.496 E(BOND)=675.825 E(ANGL)=239.648 | | E(DIHE)=2854.438 E(IMPR)=53.682 E(VDW )=1739.896 E(ELEC)=-26940.151 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=80.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21290.009 grad(E)=0.381 E(BOND)=675.736 E(ANGL)=239.566 | | E(DIHE)=2854.422 E(IMPR)=53.658 E(VDW )=1740.169 E(ELEC)=-26940.671 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=80.911 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21290.088 grad(E)=0.519 E(BOND)=675.746 E(ANGL)=239.558 | | E(DIHE)=2854.416 E(IMPR)=53.749 E(VDW )=1740.328 E(ELEC)=-26940.965 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=80.908 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21290.441 grad(E)=0.756 E(BOND)=675.675 E(ANGL)=239.327 | | E(DIHE)=2854.443 E(IMPR)=53.975 E(VDW )=1740.837 E(ELEC)=-26941.733 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=80.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21290.512 grad(E)=0.518 E(BOND)=675.665 E(ANGL)=239.375 | | E(DIHE)=2854.434 E(IMPR)=53.791 E(VDW )=1740.687 E(ELEC)=-26941.511 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=80.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21291.010 grad(E)=0.393 E(BOND)=675.679 E(ANGL)=239.248 | | E(DIHE)=2854.473 E(IMPR)=53.741 E(VDW )=1741.063 E(ELEC)=-26942.270 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=80.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.034 grad(E)=0.471 E(BOND)=675.712 E(ANGL)=239.234 | | E(DIHE)=2854.484 E(IMPR)=53.782 E(VDW )=1741.165 E(ELEC)=-26942.472 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=80.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21291.482 grad(E)=0.488 E(BOND)=675.792 E(ANGL)=239.275 | | E(DIHE)=2854.551 E(IMPR)=53.750 E(VDW )=1741.558 E(ELEC)=-26943.460 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=80.852 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.482 grad(E)=0.498 E(BOND)=675.796 E(ANGL)=239.277 | | E(DIHE)=2854.552 E(IMPR)=53.756 E(VDW )=1741.567 E(ELEC)=-26943.482 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=80.852 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21291.988 grad(E)=0.399 E(BOND)=675.777 E(ANGL)=239.298 | | E(DIHE)=2854.614 E(IMPR)=53.717 E(VDW )=1741.951 E(ELEC)=-26944.357 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=80.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.996 grad(E)=0.448 E(BOND)=675.790 E(ANGL)=239.312 | | E(DIHE)=2854.624 E(IMPR)=53.746 E(VDW )=1742.007 E(ELEC)=-26944.483 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=80.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.508 grad(E)=0.336 E(BOND)=675.514 E(ANGL)=239.150 | | E(DIHE)=2854.571 E(IMPR)=53.709 E(VDW )=1742.359 E(ELEC)=-26944.834 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=80.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21292.541 grad(E)=0.414 E(BOND)=675.462 E(ANGL)=239.123 | | E(DIHE)=2854.556 E(IMPR)=53.757 E(VDW )=1742.478 E(ELEC)=-26944.949 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=80.843 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21293.046 grad(E)=0.460 E(BOND)=675.187 E(ANGL)=238.947 | | E(DIHE)=2854.486 E(IMPR)=53.796 E(VDW )=1742.732 E(ELEC)=-26945.344 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=80.916 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21293.049 grad(E)=0.496 E(BOND)=675.177 E(ANGL)=238.940 | | E(DIHE)=2854.481 E(IMPR)=53.816 E(VDW )=1742.753 E(ELEC)=-26945.376 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=80.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.317 grad(E)=0.702 E(BOND)=675.226 E(ANGL)=239.001 | | E(DIHE)=2854.420 E(IMPR)=53.970 E(VDW )=1743.001 E(ELEC)=-26946.196 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=81.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21293.394 grad(E)=0.456 E(BOND)=675.185 E(ANGL)=238.964 | | E(DIHE)=2854.439 E(IMPR)=53.804 E(VDW )=1742.919 E(ELEC)=-26945.935 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=80.989 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.828 grad(E)=0.306 E(BOND)=675.324 E(ANGL)=239.020 | | E(DIHE)=2854.430 E(IMPR)=53.770 E(VDW )=1743.007 E(ELEC)=-26946.633 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=81.041 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.959 grad(E)=0.393 E(BOND)=675.551 E(ANGL)=239.134 | | E(DIHE)=2854.425 E(IMPR)=53.825 E(VDW )=1743.094 E(ELEC)=-26947.275 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=81.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21294.395 grad(E)=0.481 E(BOND)=675.796 E(ANGL)=239.006 | | E(DIHE)=2854.467 E(IMPR)=53.777 E(VDW )=1743.069 E(ELEC)=-26947.919 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=81.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21294.397 grad(E)=0.508 E(BOND)=675.817 E(ANGL)=239.003 | | E(DIHE)=2854.470 E(IMPR)=53.786 E(VDW )=1743.068 E(ELEC)=-26947.956 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=81.154 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21294.652 grad(E)=0.625 E(BOND)=676.111 E(ANGL)=238.847 | | E(DIHE)=2854.474 E(IMPR)=53.791 E(VDW )=1743.031 E(ELEC)=-26948.407 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=81.203 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21294.706 grad(E)=0.422 E(BOND)=676.003 E(ANGL)=238.879 | | E(DIHE)=2854.472 E(IMPR)=53.702 E(VDW )=1743.040 E(ELEC)=-26948.276 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=81.188 | | 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= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-21295.035 grad(E)=0.298 E(BOND)=676.017 E(ANGL)=238.766 | | E(DIHE)=2854.444 E(IMPR)=53.712 E(VDW )=1743.028 E(ELEC)=-26948.435 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=81.193 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21295.177 grad(E)=0.395 E(BOND)=676.115 E(ANGL)=238.679 | | E(DIHE)=2854.414 E(IMPR)=53.830 E(VDW )=1743.018 E(ELEC)=-26948.627 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=81.199 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21295.627 grad(E)=0.364 E(BOND)=676.217 E(ANGL)=238.863 | | E(DIHE)=2854.461 E(IMPR)=53.821 E(VDW )=1743.000 E(ELEC)=-26949.320 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=81.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21295.632 grad(E)=0.401 E(BOND)=676.243 E(ANGL)=238.892 | | E(DIHE)=2854.467 E(IMPR)=53.840 E(VDW )=1742.999 E(ELEC)=-26949.398 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=81.145 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21295.938 grad(E)=0.629 E(BOND)=676.316 E(ANGL)=239.142 | | E(DIHE)=2854.453 E(IMPR)=53.993 E(VDW )=1742.970 E(ELEC)=-26950.079 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=81.028 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21295.975 grad(E)=0.467 E(BOND)=676.274 E(ANGL)=239.064 | | E(DIHE)=2854.455 E(IMPR)=53.889 E(VDW )=1742.976 E(ELEC)=-26949.911 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=81.057 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21296.323 grad(E)=0.380 E(BOND)=676.189 E(ANGL)=239.178 | | E(DIHE)=2854.402 E(IMPR)=53.891 E(VDW )=1742.958 E(ELEC)=-26950.132 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=80.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21296.323 grad(E)=0.386 E(BOND)=676.189 E(ANGL)=239.181 | | E(DIHE)=2854.402 E(IMPR)=53.894 E(VDW )=1742.958 E(ELEC)=-26950.135 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=80.944 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21296.661 grad(E)=0.282 E(BOND)=675.874 E(ANGL)=239.150 | | E(DIHE)=2854.409 E(IMPR)=53.837 E(VDW )=1742.950 E(ELEC)=-26949.959 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=80.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21296.738 grad(E)=0.387 E(BOND)=675.693 E(ANGL)=239.164 | | E(DIHE)=2854.418 E(IMPR)=53.862 E(VDW )=1742.947 E(ELEC)=-26949.823 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=80.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21297.076 grad(E)=0.519 E(BOND)=675.318 E(ANGL)=239.190 | | E(DIHE)=2854.483 E(IMPR)=53.880 E(VDW )=1742.866 E(ELEC)=-26949.782 | | E(HARM)=0.000 E(CDIH)=6.219 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21297.088 grad(E)=0.437 E(BOND)=675.362 E(ANGL)=239.176 | | E(DIHE)=2854.472 E(IMPR)=53.840 E(VDW )=1742.878 E(ELEC)=-26949.789 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=80.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.437 grad(E)=0.396 E(BOND)=675.384 E(ANGL)=239.266 | | E(DIHE)=2854.536 E(IMPR)=53.844 E(VDW )=1742.738 E(ELEC)=-26950.210 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21297.437 grad(E)=0.395 E(BOND)=675.384 E(ANGL)=239.266 | | E(DIHE)=2854.536 E(IMPR)=53.844 E(VDW )=1742.738 E(ELEC)=-26950.209 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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 | ------------------------------------------------------------------------------- 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= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.948 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.148 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.439 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.269 E(NOE)= 3.605 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.294 E(NOE)= 4.325 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.355 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.215 E(NOE)= 2.304 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.902 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.948 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.261 ========== 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)= 1.002 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.251 E(NOE)= 3.148 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.521 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.131 E(NOE)= 0.863 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.430 ========== 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)= 0.709 ========== 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)= 0.659 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.200 E(NOE)= 1.999 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.683 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.894 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.134 E(NOE)= 0.899 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.439 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.269 E(NOE)= 3.605 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.181 E(NOE)= 1.646 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.144 E(NOE)= 1.034 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.227 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.294 E(NOE)= 4.325 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 3.999 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.810 ========== 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)= 1.086 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.588 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.622 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.347 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.501 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.548 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.781 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.262 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.182 E(NOE)= 1.656 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.355 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.215 E(NOE)= 2.304 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.770 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.670 E(NOE)= 22.442 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.275 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.175 E(NOE)= 1.537 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.331679E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.745 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.745056 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.275 1.329 -0.054 0.735 250.000 ( 39 N | 39 CA ) 1.401 1.458 -0.057 0.802 250.000 ( 39 C | 40 N ) 1.274 1.329 -0.055 0.754 250.000 ( 99 CA | 99 C ) 1.471 1.525 -0.054 0.727 250.000 ( 111 CG | 111 CD ) 1.465 1.520 -0.055 0.757 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187744E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 HB2 ) 104.159 109.283 -5.124 0.400 50.000 ( 31 HN | 31 N | 31 CA ) 113.991 119.237 -5.246 0.419 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.829 109.283 -5.454 0.453 50.000 ( 30 C | 31 N | 31 HN ) 124.410 119.249 5.161 0.406 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.030 108.693 5.337 0.434 50.000 ( 40 N | 40 CA | 40 HA ) 101.760 108.051 -6.291 0.603 50.000 ( 74 N | 74 CA | 74 C ) 104.970 111.140 -6.169 2.899 250.000 ( 74 CA | 74 CB | 74 CG ) 120.588 114.059 6.529 3.246 250.000 ( 97 HN | 97 N | 97 CA ) 113.418 119.237 -5.819 0.516 50.000 ( 100 N | 100 CA | 100 HA ) 98.485 108.051 -9.566 1.394 50.000 ( 100 HA | 100 CA | 100 C ) 116.086 108.991 7.095 0.767 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.426 109.283 -5.857 0.522 50.000 ( 117 CB | 117 OG | 117 HG ) 103.830 109.497 -5.667 0.489 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.399 109.283 -6.884 0.722 50.000 ( 123 HN | 123 N | 123 CA ) 112.527 119.237 -6.710 0.686 50.000 ( 122 C | 123 N | 123 HN ) 125.150 119.249 5.901 0.530 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.057 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05654 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.375 180.000 5.625 0.964 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -174.239 180.000 -5.761 1.011 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.884 180.000 5.116 0.797 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.659 180.000 6.341 1.225 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.575 180.000 -5.425 0.897 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.469 180.000 -5.531 0.932 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.586 180.000 6.414 1.253 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 173.239 180.000 6.761 1.393 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.617 180.000 -6.383 1.241 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.702 180.000 -5.298 0.855 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.569 180.000 -6.431 1.260 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 173.536 180.000 6.464 1.273 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.271 180.000 5.729 1.000 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -174.358 180.000 -5.642 0.970 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.122 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12205 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 SELRPN: 3807 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5767 SELRPN: 1960 atoms have been selected out of 5767 SELRPN: 1960 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 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 5767 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11421 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21462.197 grad(E)=2.718 E(BOND)=675.384 E(ANGL)=126.371 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1742.738 E(ELEC)=-26950.209 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 2 ------ stepsize= 0.3695 ----------------------- | Etotal =11674.127 grad(E)=133.305 E(BOND)=10822.235 E(ANGL)=22847.019 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=2382.113 E(ELEC)=-27320.760 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-21462.272 grad(E)=2.719 E(BOND)=675.753 E(ANGL)=126.570 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1742.688 E(ELEC)=-26950.802 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21462.402 grad(E)=2.718 E(BOND)=675.856 E(ANGL)=126.507 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1742.582 E(ELEC)=-26950.866 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 5 ------ stepsize= 0.0011 ----------------------- | Etotal =-21462.560 grad(E)=2.725 E(BOND)=676.298 E(ANGL)=126.370 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1742.297 E(ELEC)=-26951.045 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21463.049 grad(E)=2.720 E(BOND)=676.316 E(ANGL)=126.291 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1741.957 E(ELEC)=-26951.132 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-21463.504 grad(E)=2.718 E(BOND)=676.717 E(ANGL)=126.189 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1741.371 E(ELEC)=-26951.300 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-21463.313 grad(E)=2.769 E(BOND)=675.927 E(ANGL)=127.944 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1740.877 E(ELEC)=-26951.581 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21463.599 grad(E)=2.721 E(BOND)=676.385 E(ANGL)=126.714 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1741.185 E(ELEC)=-26951.403 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-21463.761 grad(E)=2.718 E(BOND)=675.338 E(ANGL)=126.676 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1740.945 E(ELEC)=-26950.240 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-21463.913 grad(E)=2.720 E(BOND)=673.102 E(ANGL)=126.642 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1740.414 E(ELEC)=-26947.591 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0011 ----------------------- | Etotal =-21464.352 grad(E)=2.719 E(BOND)=673.262 E(ANGL)=126.413 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1739.851 E(ELEC)=-26947.398 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 13 ------ stepsize= 0.0019 ----------------------- | Etotal =-21464.646 grad(E)=2.728 E(BOND)=673.806 E(ANGL)=126.079 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1738.980 E(ELEC)=-26947.030 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 14 ------ stepsize= 0.0013 ----------------------- | Etotal =-21463.595 grad(E)=2.848 E(BOND)=680.994 E(ANGL)=129.462 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1737.920 E(ELEC)=-26955.491 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21464.860 grad(E)=2.721 E(BOND)=675.743 E(ANGL)=126.743 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1738.640 E(ELEC)=-26949.505 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21464.979 grad(E)=2.717 E(BOND)=675.931 E(ANGL)=126.445 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1738.358 E(ELEC)=-26949.232 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21464.989 grad(E)=2.717 E(BOND)=676.035 E(ANGL)=126.332 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1738.246 E(ELEC)=-26949.121 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21465.076 grad(E)=2.717 E(BOND)=675.923 E(ANGL)=126.279 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1738.117 E(ELEC)=-26948.915 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 19 ------ stepsize= 0.0047 ----------------------- | Etotal =-21465.565 grad(E)=2.725 E(BOND)=675.039 E(ANGL)=125.885 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1737.023 E(ELEC)=-26947.032 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 20 ------ stepsize= 0.0020 ----------------------- | Etotal =-21465.613 grad(E)=2.734 E(BOND)=674.726 E(ANGL)=125.761 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1736.589 E(ELEC)=-26946.209 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-21465.392 grad(E)=2.765 E(BOND)=677.083 E(ANGL)=128.196 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.239 E(ELEC)=-26949.429 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-21465.877 grad(E)=2.718 E(BOND)=675.644 E(ANGL)=126.563 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.981 E(ELEC)=-26947.585 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21465.944 grad(E)=2.717 E(BOND)=675.515 E(ANGL)=126.486 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.879 E(ELEC)=-26947.344 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-21466.016 grad(E)=2.718 E(BOND)=675.269 E(ANGL)=126.298 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.625 E(ELEC)=-26946.727 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-21466.180 grad(E)=2.721 E(BOND)=675.674 E(ANGL)=126.622 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.123 E(ELEC)=-26947.118 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.185 grad(E)=2.724 E(BOND)=675.777 E(ANGL)=126.709 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1735.014 E(ELEC)=-26947.205 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21466.403 grad(E)=2.719 E(BOND)=675.536 E(ANGL)=126.487 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1734.392 E(ELEC)=-26946.338 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.423 grad(E)=2.722 E(BOND)=675.470 E(ANGL)=126.427 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1734.146 E(ELEC)=-26945.985 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-21466.718 grad(E)=2.718 E(BOND)=675.244 E(ANGL)=126.231 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1733.491 E(ELEC)=-26945.204 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-21466.866 grad(E)=2.720 E(BOND)=675.095 E(ANGL)=126.002 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1732.637 E(ELEC)=-26944.119 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 31 ------ stepsize= 0.0014 ----------------------- | Etotal =-21466.541 grad(E)=2.756 E(BOND)=677.539 E(ANGL)=128.448 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1731.858 E(ELEC)=-26947.905 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21466.967 grad(E)=2.718 E(BOND)=675.781 E(ANGL)=126.719 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1732.373 E(ELEC)=-26945.359 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21467.023 grad(E)=2.718 E(BOND)=675.017 E(ANGL)=126.240 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1732.190 E(ELEC)=-26943.988 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21467.024 grad(E)=2.718 E(BOND)=674.919 E(ANGL)=126.180 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1732.166 E(ELEC)=-26943.808 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-21467.133 grad(E)=2.718 E(BOND)=674.786 E(ANGL)=126.181 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1731.931 E(ELEC)=-26943.550 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 36 ------ stepsize= 0.0042 ----------------------- | Etotal =-21467.701 grad(E)=2.721 E(BOND)=673.822 E(ANGL)=126.251 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1729.902 E(ELEC)=-26941.196 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 37 ------ stepsize= 0.0011 ----------------------- | Etotal =-21467.726 grad(E)=2.724 E(BOND)=673.640 E(ANGL)=126.290 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1729.402 E(ELEC)=-26940.578 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 38 ------ stepsize= 0.0018 ----------------------- | Etotal =-21465.659 grad(E)=2.932 E(BOND)=678.179 E(ANGL)=130.184 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1727.580 E(ELEC)=-26945.121 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21467.867 grad(E)=2.719 E(BOND)=674.383 E(ANGL)=126.723 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1729.009 E(ELEC)=-26941.501 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21467.956 grad(E)=2.717 E(BOND)=674.551 E(ANGL)=126.457 | | E(DIHE)=2854.536 E(IMPR)=1.979 E(VDW )=1728.864 E(ELEC)=-26941.349 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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 | ------------------------------------------------------------------------------- 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 5767 X-PLOR> vector do (refx=x) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 813617 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 =-23751.585 grad(E)=2.436 E(BOND)=674.551 E(ANGL)=126.457 | | E(DIHE)=570.907 E(IMPR)=1.979 E(VDW )=1728.864 E(ELEC)=-26941.349 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=80.748 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23760.801 grad(E)=2.092 E(BOND)=671.084 E(ANGL)=126.945 | | E(DIHE)=571.148 E(IMPR)=2.071 E(VDW )=1727.255 E(ELEC)=-26945.078 | | E(HARM)=0.009 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=80.589 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23784.251 grad(E)=2.429 E(BOND)=668.129 E(ANGL)=135.837 | | E(DIHE)=572.600 E(IMPR)=2.777 E(VDW )=1718.966 E(ELEC)=-26965.214 | | E(HARM)=0.379 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=79.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23816.047 grad(E)=1.938 E(BOND)=662.407 E(ANGL)=154.838 | | E(DIHE)=572.916 E(IMPR)=4.812 E(VDW )=1708.804 E(ELEC)=-26998.799 | | E(HARM)=1.688 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=74.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23816.051 grad(E)=1.915 E(BOND)=662.244 E(ANGL)=154.581 | | E(DIHE)=572.912 E(IMPR)=4.786 E(VDW )=1708.899 E(ELEC)=-26998.461 | | E(HARM)=1.669 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=74.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23841.848 grad(E)=1.577 E(BOND)=658.829 E(ANGL)=159.933 | | E(DIHE)=573.898 E(IMPR)=7.200 E(VDW )=1698.164 E(ELEC)=-27015.562 | | E(HARM)=3.097 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=70.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23846.267 grad(E)=2.209 E(BOND)=663.339 E(ANGL)=165.997 | | E(DIHE)=574.594 E(IMPR)=9.077 E(VDW )=1692.111 E(ELEC)=-27026.084 | | E(HARM)=4.355 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=67.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23860.702 grad(E)=2.464 E(BOND)=670.070 E(ANGL)=176.430 | | E(DIHE)=575.983 E(IMPR)=15.204 E(VDW )=1676.415 E(ELEC)=-27049.915 | | E(HARM)=8.668 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=62.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23866.156 grad(E)=1.507 E(BOND)=660.411 E(ANGL)=171.312 | | E(DIHE)=575.471 E(IMPR)=12.871 E(VDW )=1681.449 E(ELEC)=-27041.786 | | E(HARM)=6.939 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=64.108 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23878.961 grad(E)=1.176 E(BOND)=658.217 E(ANGL)=169.998 | | E(DIHE)=575.536 E(IMPR)=14.476 E(VDW )=1678.507 E(ELEC)=-27048.122 | | E(HARM)=8.064 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=62.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23881.131 grad(E)=1.584 E(BOND)=660.301 E(ANGL)=170.381 | | E(DIHE)=575.596 E(IMPR)=15.543 E(VDW )=1676.865 E(ELEC)=-27051.971 | | E(HARM)=8.870 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=61.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23891.272 grad(E)=1.664 E(BOND)=660.694 E(ANGL)=170.819 | | E(DIHE)=576.028 E(IMPR)=18.576 E(VDW )=1675.662 E(ELEC)=-27065.890 | | E(HARM)=11.305 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=59.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23892.434 grad(E)=1.211 E(BOND)=658.111 E(ANGL)=169.919 | | E(DIHE)=575.913 E(IMPR)=17.791 E(VDW )=1675.871 E(ELEC)=-27062.500 | | E(HARM)=10.638 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=60.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23901.571 grad(E)=0.960 E(BOND)=655.953 E(ANGL)=170.078 | | E(DIHE)=575.937 E(IMPR)=19.085 E(VDW )=1676.221 E(ELEC)=-27072.350 | | E(HARM)=11.886 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=59.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-23903.382 grad(E)=1.351 E(BOND)=657.273 E(ANGL)=171.130 | | E(DIHE)=575.969 E(IMPR)=20.034 E(VDW )=1676.610 E(ELEC)=-27079.116 | | E(HARM)=12.862 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=59.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23911.011 grad(E)=1.532 E(BOND)=655.396 E(ANGL)=172.546 | | E(DIHE)=576.068 E(IMPR)=22.368 E(VDW )=1678.251 E(ELEC)=-27094.346 | | E(HARM)=15.705 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=60.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-23911.812 grad(E)=1.131 E(BOND)=654.076 E(ANGL)=171.730 | | E(DIHE)=576.038 E(IMPR)=21.793 E(VDW )=1677.795 E(ELEC)=-27090.768 | | E(HARM)=14.975 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=60.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-23919.415 grad(E)=0.938 E(BOND)=652.832 E(ANGL)=171.029 | | E(DIHE)=576.144 E(IMPR)=23.007 E(VDW )=1677.592 E(ELEC)=-27099.097 | | E(HARM)=16.678 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=60.466 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-23920.162 grad(E)=1.227 E(BOND)=653.773 E(ANGL)=171.257 | | E(DIHE)=576.195 E(IMPR)=23.551 E(VDW )=1677.569 E(ELEC)=-27102.628 | | E(HARM)=17.470 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=60.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-23926.993 grad(E)=1.212 E(BOND)=655.100 E(ANGL)=173.152 | | E(DIHE)=576.661 E(IMPR)=25.397 E(VDW )=1675.058 E(ELEC)=-27114.991 | | E(HARM)=20.521 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=60.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23927.184 grad(E)=1.043 E(BOND)=654.132 E(ANGL)=172.666 | | E(DIHE)=576.591 E(IMPR)=25.122 E(VDW )=1675.390 E(ELEC)=-27113.231 | | E(HARM)=20.055 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=60.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23933.887 grad(E)=0.848 E(BOND)=652.386 E(ANGL)=174.256 | | E(DIHE)=576.853 E(IMPR)=26.085 E(VDW )=1672.392 E(ELEC)=-27119.775 | | E(HARM)=22.072 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23934.636 grad(E)=1.126 E(BOND)=652.963 E(ANGL)=175.523 | | E(DIHE)=576.981 E(IMPR)=26.555 E(VDW )=1671.075 E(ELEC)=-27122.804 | | E(HARM)=23.081 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=59.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23941.005 grad(E)=1.248 E(BOND)=652.334 E(ANGL)=179.326 | | E(DIHE)=577.417 E(IMPR)=27.659 E(VDW )=1665.990 E(ELEC)=-27131.456 | | E(HARM)=26.298 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=59.393 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23941.136 grad(E)=1.090 E(BOND)=651.789 E(ANGL)=178.682 | | E(DIHE)=577.361 E(IMPR)=27.514 E(VDW )=1666.593 E(ELEC)=-27130.382 | | E(HARM)=25.871 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=59.420 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23947.062 grad(E)=0.975 E(BOND)=650.390 E(ANGL)=180.792 | | E(DIHE)=578.161 E(IMPR)=28.281 E(VDW )=1662.768 E(ELEC)=-27136.621 | | E(HARM)=28.643 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=58.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23947.066 grad(E)=0.953 E(BOND)=650.328 E(ANGL)=180.717 | | E(DIHE)=578.142 E(IMPR)=28.262 E(VDW )=1662.852 E(ELEC)=-27136.476 | | E(HARM)=28.574 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=58.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23951.748 grad(E)=0.893 E(BOND)=648.644 E(ANGL)=182.774 | | E(DIHE)=578.727 E(IMPR)=28.849 E(VDW )=1660.486 E(ELEC)=-27142.786 | | E(HARM)=30.822 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=59.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23951.750 grad(E)=0.912 E(BOND)=648.674 E(ANGL)=182.840 | | E(DIHE)=578.741 E(IMPR)=28.863 E(VDW )=1660.434 E(ELEC)=-27142.931 | | E(HARM)=30.876 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=59.046 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23955.672 grad(E)=0.886 E(BOND)=648.354 E(ANGL)=185.262 | | E(DIHE)=579.208 E(IMPR)=29.403 E(VDW )=1658.911 E(ELEC)=-27150.655 | | E(HARM)=33.064 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=59.144 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-23955.697 grad(E)=0.826 E(BOND)=648.174 E(ANGL)=185.026 | | E(DIHE)=579.173 E(IMPR)=29.361 E(VDW )=1659.016 E(ELEC)=-27150.089 | | E(HARM)=32.897 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=59.135 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23959.312 grad(E)=0.739 E(BOND)=648.083 E(ANGL)=185.311 | | E(DIHE)=579.661 E(IMPR)=29.630 E(VDW )=1658.626 E(ELEC)=-27155.706 | | E(HARM)=34.460 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23959.374 grad(E)=0.831 E(BOND)=648.330 E(ANGL)=185.450 | | E(DIHE)=579.734 E(IMPR)=29.673 E(VDW )=1658.578 E(ELEC)=-27156.530 | | E(HARM)=34.700 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=58.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23962.741 grad(E)=0.830 E(BOND)=649.425 E(ANGL)=185.534 | | E(DIHE)=580.008 E(IMPR)=29.849 E(VDW )=1658.394 E(ELEC)=-27162.570 | | E(HARM)=36.409 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=58.467 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23962.759 grad(E)=0.775 E(BOND)=649.195 E(ANGL)=185.480 | | E(DIHE)=579.989 E(IMPR)=29.834 E(VDW )=1658.401 E(ELEC)=-27162.163 | | E(HARM)=36.288 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=58.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23965.974 grad(E)=0.696 E(BOND)=648.967 E(ANGL)=185.850 | | E(DIHE)=580.243 E(IMPR)=30.049 E(VDW )=1658.116 E(ELEC)=-27166.628 | | E(HARM)=37.675 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=58.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23965.995 grad(E)=0.750 E(BOND)=649.114 E(ANGL)=185.934 | | E(DIHE)=580.266 E(IMPR)=30.070 E(VDW )=1658.097 E(ELEC)=-27167.018 | | E(HARM)=37.803 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=57.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23968.736 grad(E)=0.789 E(BOND)=648.467 E(ANGL)=186.277 | | E(DIHE)=580.662 E(IMPR)=30.341 E(VDW )=1657.636 E(ELEC)=-27170.525 | | E(HARM)=39.263 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=57.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23968.768 grad(E)=0.709 E(BOND)=648.332 E(ANGL)=186.190 | | E(DIHE)=580.623 E(IMPR)=30.312 E(VDW )=1657.674 E(ELEC)=-27170.187 | | E(HARM)=39.115 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=57.360 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23971.607 grad(E)=0.603 E(BOND)=647.248 E(ANGL)=186.172 | | E(DIHE)=580.930 E(IMPR)=30.561 E(VDW )=1656.862 E(ELEC)=-27172.510 | | E(HARM)=40.273 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=57.039 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24011.880 grad(E)=0.680 E(BOND)=647.248 E(ANGL)=186.172 | | E(DIHE)=580.930 E(IMPR)=30.561 E(VDW )=1656.862 E(ELEC)=-27172.510 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=57.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24007.561 grad(E)=2.157 E(BOND)=652.444 E(ANGL)=191.268 | | E(DIHE)=581.655 E(IMPR)=32.022 E(VDW )=1654.365 E(ELEC)=-27179.329 | | E(HARM)=0.094 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=57.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24013.621 grad(E)=0.612 E(BOND)=646.588 E(ANGL)=187.548 | | E(DIHE)=581.175 E(IMPR)=31.060 E(VDW )=1655.972 E(ELEC)=-27174.882 | | E(HARM)=0.011 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=57.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24015.702 grad(E)=0.452 E(BOND)=646.303 E(ANGL)=189.613 | | E(DIHE)=581.290 E(IMPR)=31.842 E(VDW )=1654.895 E(ELEC)=-27178.541 | | E(HARM)=0.048 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=57.144 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24016.311 grad(E)=0.651 E(BOND)=646.739 E(ANGL)=191.831 | | E(DIHE)=581.397 E(IMPR)=32.564 E(VDW )=1653.949 E(ELEC)=-27181.856 | | E(HARM)=0.109 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=57.154 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24018.995 grad(E)=0.712 E(BOND)=646.645 E(ANGL)=196.094 | | E(DIHE)=581.884 E(IMPR)=34.514 E(VDW )=1651.799 E(ELEC)=-27188.771 | | E(HARM)=0.340 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=56.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24018.995 grad(E)=0.707 E(BOND)=646.635 E(ANGL)=196.061 | | E(DIHE)=581.881 E(IMPR)=34.501 E(VDW )=1651.814 E(ELEC)=-27188.724 | | E(HARM)=0.338 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=56.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24022.285 grad(E)=0.569 E(BOND)=645.530 E(ANGL)=201.291 | | E(DIHE)=582.382 E(IMPR)=36.628 E(VDW )=1649.051 E(ELEC)=-27196.124 | | E(HARM)=0.740 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=56.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24022.467 grad(E)=0.709 E(BOND)=645.614 E(ANGL)=203.052 | | E(DIHE)=582.534 E(IMPR)=37.277 E(VDW )=1648.270 E(ELEC)=-27198.319 | | E(HARM)=0.899 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=56.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24024.948 grad(E)=0.851 E(BOND)=646.183 E(ANGL)=208.856 | | E(DIHE)=582.862 E(IMPR)=40.122 E(VDW )=1645.805 E(ELEC)=-27207.831 | | E(HARM)=1.785 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=55.708 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-24025.142 grad(E)=0.660 E(BOND)=645.613 E(ANGL)=207.473 | | E(DIHE)=582.790 E(IMPR)=39.499 E(VDW )=1646.309 E(ELEC)=-27205.786 | | E(HARM)=1.562 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=55.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24027.847 grad(E)=0.559 E(BOND)=645.990 E(ANGL)=209.156 | | E(DIHE)=583.121 E(IMPR)=41.186 E(VDW )=1645.502 E(ELEC)=-27211.887 | | E(HARM)=2.292 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=55.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24027.912 grad(E)=0.649 E(BOND)=646.302 E(ANGL)=209.546 | | E(DIHE)=583.182 E(IMPR)=41.497 E(VDW )=1645.370 E(ELEC)=-27212.993 | | E(HARM)=2.445 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=55.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24030.905 grad(E)=0.658 E(BOND)=647.126 E(ANGL)=211.166 | | E(DIHE)=583.510 E(IMPR)=43.014 E(VDW )=1645.259 E(ELEC)=-27220.637 | | E(HARM)=3.504 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=54.626 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24030.947 grad(E)=0.740 E(BOND)=647.437 E(ANGL)=211.463 | | E(DIHE)=583.554 E(IMPR)=43.220 E(VDW )=1645.257 E(ELEC)=-27221.657 | | E(HARM)=3.666 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=54.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24033.764 grad(E)=0.737 E(BOND)=647.427 E(ANGL)=212.686 | | E(DIHE)=583.821 E(IMPR)=44.588 E(VDW )=1645.869 E(ELEC)=-27229.683 | | E(HARM)=5.154 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=54.507 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24033.776 grad(E)=0.691 E(BOND)=647.319 E(ANGL)=212.567 | | E(DIHE)=583.804 E(IMPR)=44.501 E(VDW )=1645.824 E(ELEC)=-27229.183 | | E(HARM)=5.051 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=54.510 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24036.754 grad(E)=0.564 E(BOND)=646.676 E(ANGL)=213.328 | | E(DIHE)=584.286 E(IMPR)=45.188 E(VDW )=1646.420 E(ELEC)=-27235.297 | | E(HARM)=6.412 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=54.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24036.878 grad(E)=0.682 E(BOND)=646.902 E(ANGL)=213.652 | | E(DIHE)=584.408 E(IMPR)=45.366 E(VDW )=1646.590 E(ELEC)=-27236.829 | | E(HARM)=6.788 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=54.591 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24040.014 grad(E)=0.748 E(BOND)=646.843 E(ANGL)=214.305 | | E(DIHE)=584.931 E(IMPR)=45.904 E(VDW )=1646.558 E(ELEC)=-27244.043 | | E(HARM)=8.739 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=54.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24040.018 grad(E)=0.773 E(BOND)=646.905 E(ANGL)=214.345 | | E(DIHE)=584.949 E(IMPR)=45.924 E(VDW )=1646.560 E(ELEC)=-27244.292 | | E(HARM)=8.813 E(CDIH)=1.952 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24043.837 grad(E)=0.643 E(BOND)=646.596 E(ANGL)=214.926 | | E(DIHE)=585.597 E(IMPR)=46.128 E(VDW )=1645.741 E(ELEC)=-27250.587 | | E(HARM)=11.095 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=54.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24044.032 grad(E)=0.794 E(BOND)=647.018 E(ANGL)=215.285 | | E(DIHE)=585.784 E(IMPR)=46.200 E(VDW )=1645.546 E(ELEC)=-27252.376 | | E(HARM)=11.809 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=54.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24046.917 grad(E)=0.875 E(BOND)=646.559 E(ANGL)=216.442 | | E(DIHE)=586.657 E(IMPR)=46.390 E(VDW )=1644.285 E(ELEC)=-27259.123 | | E(HARM)=15.253 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=54.613 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24047.169 grad(E)=0.664 E(BOND)=646.138 E(ANGL)=216.004 | | E(DIHE)=586.460 E(IMPR)=46.337 E(VDW )=1644.533 E(ELEC)=-27257.625 | | E(HARM)=14.438 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=54.661 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24049.085 grad(E)=0.581 E(BOND)=646.019 E(ANGL)=216.837 | | E(DIHE)=586.952 E(IMPR)=46.487 E(VDW )=1643.238 E(ELEC)=-27260.870 | | E(HARM)=16.320 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=54.506 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24049.098 grad(E)=0.545 E(BOND)=645.939 E(ANGL)=216.745 | | E(DIHE)=586.915 E(IMPR)=46.474 E(VDW )=1643.330 E(ELEC)=-27260.627 | | E(HARM)=16.173 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=54.517 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24050.661 grad(E)=0.410 E(BOND)=645.325 E(ANGL)=217.249 | | E(DIHE)=587.236 E(IMPR)=46.614 E(VDW )=1642.073 E(ELEC)=-27262.266 | | E(HARM)=17.277 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=54.411 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24050.695 grad(E)=0.470 E(BOND)=645.375 E(ANGL)=217.381 | | E(DIHE)=587.292 E(IMPR)=46.640 E(VDW )=1641.863 E(ELEC)=-27262.549 | | E(HARM)=17.474 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=54.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24051.939 grad(E)=0.427 E(BOND)=644.921 E(ANGL)=218.557 | | E(DIHE)=587.472 E(IMPR)=46.816 E(VDW )=1640.594 E(ELEC)=-27264.608 | | E(HARM)=18.374 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=54.416 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24051.942 grad(E)=0.448 E(BOND)=644.937 E(ANGL)=218.632 | | E(DIHE)=587.481 E(IMPR)=46.826 E(VDW )=1640.529 E(ELEC)=-27264.715 | | E(HARM)=18.422 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=54.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24053.067 grad(E)=0.454 E(BOND)=645.206 E(ANGL)=220.119 | | E(DIHE)=587.740 E(IMPR)=47.061 E(VDW )=1639.174 E(ELEC)=-27267.746 | | E(HARM)=19.209 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=54.517 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24053.067 grad(E)=0.450 E(BOND)=645.197 E(ANGL)=220.103 | | E(DIHE)=587.737 E(IMPR)=47.058 E(VDW )=1639.187 E(ELEC)=-27267.718 | | E(HARM)=19.201 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=54.516 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24054.155 grad(E)=0.443 E(BOND)=645.102 E(ANGL)=221.089 | | E(DIHE)=587.933 E(IMPR)=47.308 E(VDW )=1638.154 E(ELEC)=-27269.891 | | E(HARM)=19.865 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=54.692 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24054.157 grad(E)=0.429 E(BOND)=645.082 E(ANGL)=221.051 | | E(DIHE)=587.927 E(IMPR)=47.300 E(VDW )=1638.186 E(ELEC)=-27269.823 | | E(HARM)=19.843 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=54.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24055.268 grad(E)=0.389 E(BOND)=644.868 E(ANGL)=220.840 | | E(DIHE)=588.051 E(IMPR)=47.565 E(VDW )=1637.671 E(ELEC)=-27270.812 | | E(HARM)=20.315 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=54.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24055.284 grad(E)=0.437 E(BOND)=644.922 E(ANGL)=220.840 | | E(DIHE)=588.068 E(IMPR)=47.603 E(VDW )=1637.605 E(ELEC)=-27270.946 | | E(HARM)=20.383 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=54.810 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24056.170 grad(E)=0.472 E(BOND)=645.800 E(ANGL)=219.348 | | E(DIHE)=588.358 E(IMPR)=48.058 E(VDW )=1637.230 E(ELEC)=-27272.321 | | E(HARM)=20.902 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=54.753 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24056.214 grad(E)=0.381 E(BOND)=645.528 E(ANGL)=219.572 | | E(DIHE)=588.306 E(IMPR)=47.974 E(VDW )=1637.291 E(ELEC)=-27272.077 | | E(HARM)=20.804 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=54.762 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24057.023 grad(E)=0.319 E(BOND)=645.709 E(ANGL)=218.893 | | E(DIHE)=588.422 E(IMPR)=48.200 E(VDW )=1637.307 E(ELEC)=-27272.993 | | E(HARM)=21.067 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=54.660 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26665 13.48131 16.38593 velocity [A/ps] : 0.01569 0.03421 0.02187 ang. mom. [amu A/ps] : 11028.78633 42628.19552 -66676.75964 kin. ener. [Kcal/mol] : 0.65285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26665 13.48131 16.38593 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22344.056 E(kin)=1734.035 temperature=100.873 | | Etotal =-24078.091 grad(E)=0.356 E(BOND)=645.709 E(ANGL)=218.893 | | E(DIHE)=588.422 E(IMPR)=48.200 E(VDW )=1637.307 E(ELEC)=-27272.993 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=54.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20331.460 E(kin)=1408.760 temperature=81.951 | | Etotal =-21740.219 grad(E)=16.643 E(BOND)=1263.202 E(ANGL)=646.648 | | E(DIHE)=608.416 E(IMPR)=72.705 E(VDW )=1632.034 E(ELEC)=-26458.612 | | E(HARM)=423.271 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=64.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21176.584 E(kin)=1389.651 temperature=80.840 | | Etotal =-22566.235 grad(E)=13.029 E(BOND)=990.172 E(ANGL)=512.624 | | E(DIHE)=596.888 E(IMPR)=63.251 E(VDW )=1687.965 E(ELEC)=-26837.256 | | E(HARM)=354.981 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=60.620 | | 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)=646.670 E(kin)=174.608 temperature=10.157 | | Etotal =567.472 grad(E)=2.520 E(BOND)=107.316 E(ANGL)=101.737 | | E(DIHE)=4.790 E(IMPR)=8.889 E(VDW )=44.599 E(ELEC)=286.577 | | E(HARM)=148.695 E(CDIH)=1.534 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 813716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20654.633 E(kin)=1758.437 temperature=102.293 | | Etotal =-22413.071 grad(E)=15.378 E(BOND)=975.825 E(ANGL)=611.972 | | E(DIHE)=625.594 E(IMPR)=67.653 E(VDW )=1753.671 E(ELEC)=-26880.865 | | E(HARM)=371.418 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=59.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20413.906 E(kin)=1785.739 temperature=103.881 | | Etotal =-22199.645 grad(E)=14.837 E(BOND)=1059.985 E(ANGL)=601.952 | | E(DIHE)=618.855 E(IMPR)=72.777 E(VDW )=1673.619 E(ELEC)=-26703.937 | | E(HARM)=411.189 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=60.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.976 E(kin)=152.045 temperature=8.845 | | Etotal =221.814 grad(E)=1.844 E(BOND)=96.629 E(ANGL)=77.235 | | E(DIHE)=5.551 E(IMPR)=2.441 E(VDW )=36.355 E(ELEC)=133.624 | | E(HARM)=32.352 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20795.245 E(kin)=1587.695 temperature=92.360 | | Etotal =-22382.940 grad(E)=13.933 E(BOND)=1025.078 E(ANGL)=557.288 | | E(DIHE)=607.872 E(IMPR)=68.014 E(VDW )=1680.792 E(ELEC)=-26770.596 | | E(HARM)=383.085 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=60.761 | | 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 100 steps ----------------------- | E(kin)+E(total)=604.532 E(kin)=256.952 temperature=14.948 | | Etotal =468.198 grad(E)=2.386 E(BOND)=107.914 E(ANGL)=100.761 | | E(DIHE)=12.146 E(IMPR)=8.073 E(VDW )=41.314 E(ELEC)=233.312 | | E(HARM)=111.212 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20518.697 E(kin)=1737.586 temperature=101.080 | | Etotal =-22256.283 grad(E)=14.337 E(BOND)=1043.225 E(ANGL)=581.950 | | E(DIHE)=626.325 E(IMPR)=69.329 E(VDW )=1681.509 E(ELEC)=-26714.451 | | E(HARM)=396.224 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=53.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20583.480 E(kin)=1696.346 temperature=98.681 | | Etotal =-22279.826 grad(E)=14.447 E(BOND)=1053.505 E(ANGL)=578.758 | | E(DIHE)=625.353 E(IMPR)=65.132 E(VDW )=1720.243 E(ELEC)=-26790.642 | | E(HARM)=404.782 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=57.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.416 E(kin)=108.147 temperature=6.291 | | Etotal =114.480 grad(E)=1.375 E(BOND)=83.913 E(ANGL)=50.744 | | E(DIHE)=0.902 E(IMPR)=2.010 E(VDW )=24.568 E(ELEC)=46.660 | | E(HARM)=22.312 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20724.657 E(kin)=1623.912 temperature=94.467 | | Etotal =-22348.569 grad(E)=14.104 E(BOND)=1034.554 E(ANGL)=564.445 | | E(DIHE)=613.699 E(IMPR)=67.053 E(VDW )=1693.942 E(ELEC)=-26777.278 | | E(HARM)=390.317 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=59.799 | | 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 150 steps ----------------------- | E(kin)+E(total)=504.644 E(kin)=224.807 temperature=13.078 | | Etotal =390.987 grad(E)=2.117 E(BOND)=101.441 E(ANGL)=87.916 | | E(DIHE)=12.904 E(IMPR)=6.830 E(VDW )=41.048 E(ELEC)=192.626 | | E(HARM)=92.282 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20619.535 E(kin)=1721.401 temperature=100.139 | | Etotal =-22340.936 grad(E)=14.129 E(BOND)=995.566 E(ANGL)=580.962 | | E(DIHE)=613.228 E(IMPR)=66.604 E(VDW )=1686.755 E(ELEC)=-26737.521 | | E(HARM)=389.289 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=58.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20567.809 E(kin)=1736.983 temperature=101.045 | | Etotal =-22304.792 grad(E)=14.477 E(BOND)=1030.609 E(ANGL)=583.531 | | E(DIHE)=620.038 E(IMPR)=68.362 E(VDW )=1697.195 E(ELEC)=-26763.621 | | E(HARM)=395.946 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=58.075 | | 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)=25.825 E(kin)=72.428 temperature=4.213 | | Etotal =71.510 grad(E)=0.738 E(BOND)=63.674 E(ANGL)=25.734 | | E(DIHE)=5.462 E(IMPR)=1.065 E(VDW )=7.247 E(ELEC)=40.616 | | E(HARM)=4.381 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=5.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20685.445 E(kin)=1652.180 temperature=96.112 | | Etotal =-22337.625 grad(E)=14.197 E(BOND)=1033.568 E(ANGL)=569.216 | | E(DIHE)=615.284 E(IMPR)=67.380 E(VDW )=1694.755 E(ELEC)=-26773.864 | | E(HARM)=391.725 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=59.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=442.469 E(kin)=203.991 temperature=11.867 | | Etotal =341.015 grad(E)=1.877 E(BOND)=93.457 E(ANGL)=77.658 | | E(DIHE)=11.827 E(IMPR)=5.965 E(VDW )=35.761 E(ELEC)=168.154 | | E(HARM)=79.986 E(CDIH)=1.226 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26503 13.48075 16.38573 velocity [A/ps] : -0.02512 -0.02646 0.01443 ang. mom. [amu A/ps] : 46792.52426 57937.69027 142055.08194 kin. ener. [Kcal/mol] : 0.53047 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26503 13.48075 16.38573 velocity [A/ps] : -0.03205 0.01566 0.00711 ang. mom. [amu A/ps] :-202081.51956 -78962.25036 210510.84161 kin. ener. [Kcal/mol] : 0.45582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26503 13.48075 16.38573 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19345.616 E(kin)=3384.609 temperature=196.892 | | Etotal =-22730.226 grad(E)=13.756 E(BOND)=995.566 E(ANGL)=580.962 | | E(DIHE)=613.228 E(IMPR)=66.604 E(VDW )=1686.755 E(ELEC)=-26737.521 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=58.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16768.561 E(kin)=3199.682 temperature=186.134 | | Etotal =-19968.243 grad(E)=22.517 E(BOND)=1729.102 E(ANGL)=1032.611 | | E(DIHE)=631.490 E(IMPR)=91.155 E(VDW )=1677.081 E(ELEC)=-25999.430 | | E(HARM)=800.878 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=61.825 | | 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)=-17815.784 E(kin)=3014.011 temperature=175.333 | | Etotal =-20829.796 grad(E)=20.021 E(BOND)=1464.735 E(ANGL)=891.360 | | E(DIHE)=620.969 E(IMPR)=76.799 E(VDW )=1722.778 E(ELEC)=-26349.236 | | E(HARM)=672.327 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=63.088 | | 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)=837.197 E(kin)=212.208 temperature=12.345 | | Etotal =712.550 grad(E)=1.741 E(BOND)=138.413 E(ANGL)=113.502 | | E(DIHE)=6.690 E(IMPR)=8.574 E(VDW )=56.601 E(ELEC)=297.988 | | E(HARM)=265.958 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17052.505 E(kin)=3523.451 temperature=204.969 | | Etotal =-20575.956 grad(E)=21.635 E(BOND)=1541.256 E(ANGL)=972.133 | | E(DIHE)=636.189 E(IMPR)=79.127 E(VDW )=1806.664 E(ELEC)=-26418.073 | | E(HARM)=737.607 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=61.319 | | 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)=-16829.760 E(kin)=3494.537 temperature=203.287 | | Etotal =-20324.297 grad(E)=21.635 E(BOND)=1601.270 E(ANGL)=996.572 | | E(DIHE)=632.403 E(IMPR)=86.906 E(VDW )=1718.181 E(ELEC)=-26200.807 | | E(HARM)=770.572 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=62.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.607 E(kin)=111.650 temperature=6.495 | | Etotal =180.407 grad(E)=0.841 E(BOND)=100.465 E(ANGL)=57.763 | | E(DIHE)=1.525 E(IMPR)=3.873 E(VDW )=54.363 E(ELEC)=152.070 | | E(HARM)=23.005 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.244 | | 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)=-17322.772 E(kin)=3254.274 temperature=189.310 | | Etotal =-20577.046 grad(E)=20.828 E(BOND)=1533.003 E(ANGL)=943.966 | | E(DIHE)=626.686 E(IMPR)=81.852 E(VDW )=1720.479 E(ELEC)=-26275.021 | | E(HARM)=721.449 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=62.770 | | 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 100 steps ----------------------- | E(kin)+E(total)=775.025 E(kin)=294.067 temperature=17.107 | | Etotal =577.944 grad(E)=1.587 E(BOND)=138.874 E(ANGL)=104.293 | | E(DIHE)=7.498 E(IMPR)=8.354 E(VDW )=55.541 E(ELEC)=247.929 | | E(HARM)=195.050 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16914.057 E(kin)=3381.087 temperature=196.687 | | Etotal =-20295.145 grad(E)=21.557 E(BOND)=1576.415 E(ANGL)=1003.950 | | E(DIHE)=632.388 E(IMPR)=85.773 E(VDW )=1756.975 E(ELEC)=-26175.577 | | E(HARM)=749.733 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=65.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17017.148 E(kin)=3410.440 temperature=198.395 | | Etotal =-20427.588 grad(E)=21.347 E(BOND)=1582.101 E(ANGL)=973.162 | | E(DIHE)=632.695 E(IMPR)=79.753 E(VDW )=1738.571 E(ELEC)=-26257.365 | | E(HARM)=751.414 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=64.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.122 E(kin)=93.114 temperature=5.417 | | Etotal =111.347 grad(E)=0.805 E(BOND)=104.063 E(ANGL)=48.403 | | E(DIHE)=3.146 E(IMPR)=3.002 E(VDW )=31.446 E(ELEC)=73.070 | | E(HARM)=13.209 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17220.897 E(kin)=3306.330 temperature=192.338 | | Etotal =-20527.227 grad(E)=21.001 E(BOND)=1549.369 E(ANGL)=953.698 | | E(DIHE)=628.689 E(IMPR)=81.152 E(VDW )=1726.510 E(ELEC)=-26269.136 | | E(HARM)=731.437 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=63.393 | | 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 150 steps ----------------------- | E(kin)+E(total)=649.751 E(kin)=256.826 temperature=14.940 | | Etotal =481.431 grad(E)=1.398 E(BOND)=130.395 E(ANGL)=90.674 | | E(DIHE)=6.986 E(IMPR)=7.107 E(VDW )=49.587 E(ELEC)=206.950 | | E(HARM)=160.065 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=3.256 | | 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 813385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17091.878 E(kin)=3670.125 temperature=213.501 | | Etotal =-20762.003 grad(E)=19.757 E(BOND)=1399.485 E(ANGL)=864.373 | | E(DIHE)=621.151 E(IMPR)=81.493 E(VDW )=1738.723 E(ELEC)=-26265.654 | | E(HARM)=721.803 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=66.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16958.493 E(kin)=3475.150 temperature=202.159 | | Etotal =-20433.643 grad(E)=21.371 E(BOND)=1569.921 E(ANGL)=979.284 | | E(DIHE)=624.205 E(IMPR)=85.376 E(VDW )=1726.134 E(ELEC)=-26244.510 | | E(HARM)=751.414 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=66.278 | | 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)=59.214 E(kin)=86.251 temperature=5.017 | | Etotal =116.427 grad(E)=0.743 E(BOND)=91.736 E(ANGL)=39.415 | | E(DIHE)=2.707 E(IMPR)=2.300 E(VDW )=13.750 E(ELEC)=81.633 | | E(HARM)=11.392 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17155.296 E(kin)=3348.535 temperature=194.793 | | Etotal =-20503.831 grad(E)=21.093 E(BOND)=1554.507 E(ANGL)=960.094 | | E(DIHE)=627.568 E(IMPR)=82.208 E(VDW )=1726.416 E(ELEC)=-26262.979 | | E(HARM)=736.432 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=64.114 | | 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 200 steps ----------------------- | E(kin)+E(total)=574.821 E(kin)=238.062 temperature=13.849 | | Etotal =422.922 grad(E)=1.277 E(BOND)=122.210 E(ANGL)=81.716 | | E(DIHE)=6.497 E(IMPR)=6.523 E(VDW )=43.491 E(ELEC)=184.122 | | E(HARM)=139.006 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=3.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26686 13.48129 16.38861 velocity [A/ps] : 0.00661 0.01439 -0.02941 ang. mom. [amu A/ps] : -61780.06003 87119.25648 140560.78840 kin. ener. [Kcal/mol] : 0.38456 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26686 13.48129 16.38861 velocity [A/ps] : 0.00722 -0.00504 -0.01289 ang. mom. [amu A/ps] :-140373.69011 105894.55734 -42938.35186 kin. ener. [Kcal/mol] : 0.08393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26686 13.48129 16.38861 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16293.549 E(kin)=5190.257 temperature=301.931 | | Etotal =-21483.806 grad(E)=19.290 E(BOND)=1399.485 E(ANGL)=864.373 | | E(DIHE)=621.151 E(IMPR)=81.493 E(VDW )=1738.723 E(ELEC)=-26265.654 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=66.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13115.019 E(kin)=5014.737 temperature=291.721 | | Etotal =-18129.756 grad(E)=27.215 E(BOND)=2308.282 E(ANGL)=1350.377 | | E(DIHE)=633.413 E(IMPR)=101.587 E(VDW )=1689.930 E(ELEC)=-25481.350 | | E(HARM)=1189.120 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=63.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14408.944 E(kin)=4636.000 temperature=269.689 | | Etotal =-19044.944 grad(E)=25.201 E(BOND)=1948.259 E(ANGL)=1269.894 | | E(DIHE)=626.014 E(IMPR)=90.248 E(VDW )=1756.611 E(ELEC)=-25838.966 | | E(HARM)=1019.061 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=72.907 | | 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)=1065.064 E(kin)=287.834 temperature=16.744 | | Etotal =914.529 grad(E)=1.799 E(BOND)=167.002 E(ANGL)=138.362 | | E(DIHE)=3.307 E(IMPR)=7.853 E(VDW )=75.406 E(ELEC)=350.013 | | E(HARM)=408.915 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=6.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13336.379 E(kin)=5197.272 temperature=302.339 | | Etotal =-18533.651 grad(E)=27.381 E(BOND)=2132.446 E(ANGL)=1431.942 | | E(DIHE)=647.329 E(IMPR)=93.725 E(VDW )=1850.372 E(ELEC)=-25875.391 | | E(HARM)=1106.947 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=69.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13144.596 E(kin)=5199.430 temperature=302.465 | | Etotal =-18344.026 grad(E)=26.939 E(BOND)=2130.490 E(ANGL)=1400.066 | | E(DIHE)=638.338 E(IMPR)=97.337 E(VDW )=1751.656 E(ELEC)=-25574.054 | | E(HARM)=1127.158 E(CDIH)=10.519 E(NCS )=0.000 E(NOE )=74.465 | | 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)=107.597 E(kin)=121.932 temperature=7.093 | | Etotal =176.859 grad(E)=0.905 E(BOND)=119.664 E(ANGL)=69.243 | | E(DIHE)=4.146 E(IMPR)=1.833 E(VDW )=49.640 E(ELEC)=166.762 | | E(HARM)=21.047 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13776.770 E(kin)=4917.715 temperature=286.077 | | Etotal =-18694.485 grad(E)=26.070 E(BOND)=2039.374 E(ANGL)=1334.980 | | E(DIHE)=632.176 E(IMPR)=93.793 E(VDW )=1754.133 E(ELEC)=-25706.510 | | E(HARM)=1073.109 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=73.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=986.212 E(kin)=358.080 temperature=20.830 | | Etotal =746.085 grad(E)=1.668 E(BOND)=171.483 E(ANGL)=127.301 | | E(DIHE)=7.214 E(IMPR)=6.714 E(VDW )=63.884 E(ELEC)=304.473 | | E(HARM)=294.531 E(CDIH)=2.884 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 | ------------------------------------------------------------------------------- NBONDS: found 813833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13255.545 E(kin)=5117.042 temperature=297.672 | | Etotal =-18372.587 grad(E)=26.935 E(BOND)=2060.602 E(ANGL)=1431.470 | | E(DIHE)=646.722 E(IMPR)=93.875 E(VDW )=1823.044 E(ELEC)=-25622.919 | | E(HARM)=1114.447 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=70.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13342.754 E(kin)=5140.016 temperature=299.009 | | Etotal =-18482.770 grad(E)=26.652 E(BOND)=2092.805 E(ANGL)=1378.903 | | E(DIHE)=652.315 E(IMPR)=93.318 E(VDW )=1794.756 E(ELEC)=-25715.915 | | E(HARM)=1142.404 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=68.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.140 E(kin)=92.306 temperature=5.370 | | Etotal =106.517 grad(E)=0.815 E(BOND)=109.649 E(ANGL)=66.743 | | E(DIHE)=3.639 E(IMPR)=0.866 E(VDW )=39.677 E(ELEC)=88.032 | | E(HARM)=21.058 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13632.098 E(kin)=4991.815 temperature=290.387 | | Etotal =-18623.913 grad(E)=26.264 E(BOND)=2057.185 E(ANGL)=1349.621 | | E(DIHE)=638.889 E(IMPR)=93.635 E(VDW )=1767.674 E(ELEC)=-25709.645 | | E(HARM)=1096.208 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=72.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=831.164 E(kin)=315.123 temperature=18.332 | | Etotal =620.353 grad(E)=1.467 E(BOND)=155.712 E(ANGL)=112.771 | | E(DIHE)=11.368 E(IMPR)=5.509 E(VDW )=60.102 E(ELEC)=253.782 | | E(HARM)=242.996 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.735 | | 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 813346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13433.840 E(kin)=5429.561 temperature=315.852 | | Etotal =-18863.402 grad(E)=25.208 E(BOND)=1919.989 E(ANGL)=1276.838 | | E(DIHE)=641.257 E(IMPR)=89.878 E(VDW )=1762.448 E(ELEC)=-25688.096 | | E(HARM)=1054.870 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=68.753 | | 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)=-13282.599 E(kin)=5194.406 temperature=302.173 | | Etotal =-18477.005 grad(E)=26.730 E(BOND)=2097.279 E(ANGL)=1380.446 | | E(DIHE)=643.400 E(IMPR)=96.297 E(VDW )=1771.680 E(ELEC)=-25668.634 | | E(HARM)=1120.676 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=70.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.502 E(kin)=90.016 temperature=5.236 | | Etotal =121.890 grad(E)=0.742 E(BOND)=115.704 E(ANGL)=55.077 | | E(DIHE)=5.359 E(IMPR)=4.040 E(VDW )=30.703 E(ELEC)=106.506 | | E(HARM)=30.629 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13544.723 E(kin)=5042.463 temperature=293.334 | | Etotal =-18587.186 grad(E)=26.381 E(BOND)=2067.208 E(ANGL)=1357.327 | | E(DIHE)=640.017 E(IMPR)=94.300 E(VDW )=1768.676 E(ELEC)=-25699.392 | | E(HARM)=1102.325 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=71.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=735.946 E(kin)=290.170 temperature=16.880 | | Etotal =544.416 grad(E)=1.339 E(BOND)=147.760 E(ANGL)=102.345 | | E(DIHE)=10.388 E(IMPR)=5.308 E(VDW )=54.294 E(ELEC)=226.838 | | E(HARM)=211.263 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26220 13.47956 16.38683 velocity [A/ps] : 0.04134 -0.00254 0.02084 ang. mom. [amu A/ps] : -19567.26891 49930.69090 -68395.39935 kin. ener. [Kcal/mol] : 0.74082 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26220 13.47956 16.38683 velocity [A/ps] : -0.00488 -0.03435 -0.02957 ang. mom. [amu A/ps] : 304399.74492 156694.34426-144513.43170 kin. ener. [Kcal/mol] : 0.71598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26220 13.47956 16.38683 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13036.405 E(kin)=6881.866 temperature=400.337 | | Etotal =-19918.271 grad(E)=24.692 E(BOND)=1919.989 E(ANGL)=1276.838 | | E(DIHE)=641.257 E(IMPR)=89.878 E(VDW )=1762.448 E(ELEC)=-25688.096 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=68.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9318.634 E(kin)=6634.822 temperature=385.965 | | Etotal =-15953.456 grad(E)=32.124 E(BOND)=2890.914 E(ANGL)=1788.865 | | E(DIHE)=654.493 E(IMPR)=115.914 E(VDW )=1614.423 E(ELEC)=-24704.764 | | E(HARM)=1593.227 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=77.628 | | 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)=-10878.008 E(kin)=6263.238 temperature=364.349 | | Etotal =-17141.246 grad(E)=29.783 E(BOND)=2475.942 E(ANGL)=1647.163 | | E(DIHE)=647.142 E(IMPR)=104.008 E(VDW )=1752.453 E(ELEC)=-25165.166 | | E(HARM)=1309.869 E(CDIH)=13.258 E(NCS )=0.000 E(NOE )=74.085 | | 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)=1251.470 E(kin)=305.697 temperature=17.783 | | Etotal =1097.721 grad(E)=1.644 E(BOND)=187.548 E(ANGL)=148.957 | | E(DIHE)=8.874 E(IMPR)=6.379 E(VDW )=113.270 E(ELEC)=411.000 | | E(HARM)=537.590 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=2.607 | | 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 813231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9608.439 E(kin)=6965.545 temperature=405.205 | | Etotal =-16573.983 grad(E)=31.673 E(BOND)=2674.230 E(ANGL)=1820.054 | | E(DIHE)=653.197 E(IMPR)=107.438 E(VDW )=1799.417 E(ELEC)=-25191.452 | | E(HARM)=1477.877 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=72.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9396.484 E(kin)=6933.853 temperature=403.361 | | Etotal =-16330.337 grad(E)=31.529 E(BOND)=2694.530 E(ANGL)=1787.239 | | E(DIHE)=657.191 E(IMPR)=112.510 E(VDW )=1707.965 E(ELEC)=-24859.226 | | E(HARM)=1482.935 E(CDIH)=13.223 E(NCS )=0.000 E(NOE )=73.297 | | 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)=137.589 E(kin)=127.236 temperature=7.402 | | Etotal =200.348 grad(E)=0.831 E(BOND)=124.011 E(ANGL)=78.831 | | E(DIHE)=3.522 E(IMPR)=4.830 E(VDW )=58.221 E(ELEC)=179.647 | | E(HARM)=33.899 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10137.246 E(kin)=6598.546 temperature=383.855 | | Etotal =-16735.791 grad(E)=30.656 E(BOND)=2585.236 E(ANGL)=1717.201 | | E(DIHE)=652.166 E(IMPR)=108.259 E(VDW )=1730.209 E(ELEC)=-25012.196 | | E(HARM)=1396.402 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=73.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1158.137 E(kin)=408.963 temperature=23.790 | | Etotal =887.107 grad(E)=1.568 E(BOND)=192.929 E(ANGL)=138.227 | | E(DIHE)=8.415 E(IMPR)=7.077 E(VDW )=92.761 E(ELEC)=352.132 | | E(HARM)=390.594 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9560.709 E(kin)=6696.684 temperature=389.564 | | Etotal =-16257.393 grad(E)=31.877 E(BOND)=2684.956 E(ANGL)=1847.356 | | E(DIHE)=652.292 E(IMPR)=100.860 E(VDW )=1718.400 E(ELEC)=-24866.707 | | E(HARM)=1517.749 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=77.616 | | 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)=-9654.311 E(kin)=6860.236 temperature=399.078 | | Etotal =-16514.547 grad(E)=31.194 E(BOND)=2651.177 E(ANGL)=1758.809 | | E(DIHE)=650.731 E(IMPR)=101.187 E(VDW )=1749.726 E(ELEC)=-24985.595 | | E(HARM)=1476.449 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=71.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.431 E(kin)=105.838 temperature=6.157 | | Etotal =118.609 grad(E)=0.725 E(BOND)=109.049 E(ANGL)=69.414 | | E(DIHE)=2.026 E(IMPR)=3.884 E(VDW )=22.835 E(ELEC)=77.236 | | E(HARM)=18.843 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=3.749 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9976.267 E(kin)=6685.776 temperature=388.930 | | Etotal =-16662.043 grad(E)=30.835 E(BOND)=2607.216 E(ANGL)=1731.070 | | E(DIHE)=651.688 E(IMPR)=105.902 E(VDW )=1736.715 E(ELEC)=-25003.329 | | E(HARM)=1423.084 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=72.869 | | 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 150 steps ----------------------- | E(kin)+E(total)=972.861 E(kin)=361.182 temperature=21.011 | | Etotal =734.987 grad(E)=1.371 E(BOND)=172.466 E(ANGL)=121.361 | | E(DIHE)=7.003 E(IMPR)=7.038 E(VDW )=77.427 E(ELEC)=291.222 | | E(HARM)=321.328 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=4.027 | | 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 812860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9764.704 E(kin)=7194.046 temperature=418.497 | | Etotal =-16958.749 grad(E)=29.609 E(BOND)=2410.165 E(ANGL)=1662.891 | | E(DIHE)=650.966 E(IMPR)=109.925 E(VDW )=1827.699 E(ELEC)=-25086.477 | | E(HARM)=1377.346 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=73.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9611.875 E(kin)=6920.591 temperature=402.589 | | Etotal =-16532.466 grad(E)=31.210 E(BOND)=2653.020 E(ANGL)=1777.482 | | E(DIHE)=646.437 E(IMPR)=108.879 E(VDW )=1773.832 E(ELEC)=-25046.803 | | E(HARM)=1463.750 E(CDIH)=15.176 E(NCS )=0.000 E(NOE )=75.761 | | 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)=73.585 E(kin)=106.434 temperature=6.192 | | Etotal =143.157 grad(E)=0.811 E(BOND)=125.346 E(ANGL)=68.868 | | E(DIHE)=3.455 E(IMPR)=3.518 E(VDW )=48.647 E(ELEC)=118.148 | | E(HARM)=45.475 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9885.169 E(kin)=6744.480 temperature=392.345 | | Etotal =-16629.649 grad(E)=30.929 E(BOND)=2618.667 E(ANGL)=1742.673 | | E(DIHE)=650.375 E(IMPR)=106.646 E(VDW )=1745.994 E(ELEC)=-25014.198 | | E(HARM)=1433.251 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=73.592 | | 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 200 steps ----------------------- | E(kin)+E(total)=857.959 E(kin)=333.182 temperature=19.382 | | Etotal =642.982 grad(E)=1.265 E(BOND)=163.186 E(ANGL)=112.410 | | E(DIHE)=6.703 E(IMPR)=6.473 E(VDW )=73.117 E(ELEC)=259.715 | | E(HARM)=279.760 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=3.998 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26532 13.47788 16.38631 velocity [A/ps] : -0.00245 -0.04908 -0.00076 ang. mom. [amu A/ps] : -24030.01893 58420.19984 15720.16299 kin. ener. [Kcal/mol] : 0.83221 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2248 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26532 13.47788 16.38631 velocity [A/ps] : -0.09632 0.04115 0.03295 ang. mom. [amu A/ps] : 120344.36388-256244.12966-323322.45528 kin. ener. [Kcal/mol] : 4.15489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26532 13.47788 16.38631 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9560.625 E(kin)=8775.471 temperature=510.493 | | Etotal =-18336.096 grad(E)=29.027 E(BOND)=2410.165 E(ANGL)=1662.891 | | E(DIHE)=650.966 E(IMPR)=109.925 E(VDW )=1827.699 E(ELEC)=-25086.477 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=73.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 812948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5596.787 E(kin)=8403.539 temperature=488.857 | | Etotal =-14000.326 grad(E)=35.935 E(BOND)=3379.645 E(ANGL)=2187.523 | | E(DIHE)=672.699 E(IMPR)=141.272 E(VDW )=1614.571 E(ELEC)=-24066.141 | | E(HARM)=1982.771 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=72.753 | | 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)=-7348.075 E(kin)=7940.099 temperature=461.897 | | Etotal =-15288.175 grad(E)=33.751 E(BOND)=3015.214 E(ANGL)=2030.765 | | E(DIHE)=655.884 E(IMPR)=118.167 E(VDW )=1798.192 E(ELEC)=-24631.009 | | E(HARM)=1629.021 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=81.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1352.961 E(kin)=327.011 temperature=19.023 | | Etotal =1231.647 grad(E)=1.610 E(BOND)=214.460 E(ANGL)=148.727 | | E(DIHE)=7.689 E(IMPR)=12.743 E(VDW )=131.073 E(ELEC)=382.861 | | E(HARM)=700.385 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=7.269 | | 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 811897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5828.354 E(kin)=8487.463 temperature=493.739 | | Etotal =-14315.817 grad(E)=36.240 E(BOND)=3306.674 E(ANGL)=2271.074 | | E(DIHE)=674.956 E(IMPR)=133.453 E(VDW )=1817.870 E(ELEC)=-24446.198 | | E(HARM)=1828.769 E(CDIH)=18.721 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5659.921 E(kin)=8636.596 temperature=502.414 | | Etotal =-14296.517 grad(E)=35.486 E(BOND)=3246.603 E(ANGL)=2226.348 | | E(DIHE)=677.429 E(IMPR)=129.582 E(VDW )=1667.273 E(ELEC)=-24169.566 | | E(HARM)=1831.040 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=78.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.917 E(kin)=120.238 temperature=6.995 | | Etotal =170.223 grad(E)=0.740 E(BOND)=115.429 E(ANGL)=72.119 | | E(DIHE)=2.775 E(IMPR)=7.186 E(VDW )=72.670 E(ELEC)=174.879 | | E(HARM)=42.326 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=4.051 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6503.998 E(kin)=8288.348 temperature=482.156 | | Etotal =-14792.346 grad(E)=34.619 E(BOND)=3130.908 E(ANGL)=2128.557 | | E(DIHE)=666.657 E(IMPR)=123.874 E(VDW )=1732.732 E(ELEC)=-24400.288 | | E(HARM)=1730.031 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=79.793 | | 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 100 steps ----------------------- | E(kin)+E(total)=1278.361 E(kin)=426.584 temperature=24.816 | | Etotal =1009.362 grad(E)=1.524 E(BOND)=207.470 E(ANGL)=152.393 | | E(DIHE)=12.225 E(IMPR)=11.815 E(VDW )=124.561 E(ELEC)=376.584 | | E(HARM)=506.328 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=6.043 | | 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 811708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5807.657 E(kin)=8460.040 temperature=492.143 | | Etotal =-14267.697 grad(E)=35.596 E(BOND)=3138.635 E(ANGL)=2239.684 | | E(DIHE)=669.183 E(IMPR)=127.324 E(VDW )=1773.499 E(ELEC)=-24175.465 | | E(HARM)=1849.523 E(CDIH)=27.140 E(NCS )=0.000 E(NOE )=82.778 | | 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)=-5889.739 E(kin)=8589.510 temperature=499.675 | | Etotal =-14479.248 grad(E)=35.116 E(BOND)=3191.325 E(ANGL)=2194.459 | | E(DIHE)=674.934 E(IMPR)=124.276 E(VDW )=1778.392 E(ELEC)=-24338.076 | | E(HARM)=1799.095 E(CDIH)=17.633 E(NCS )=0.000 E(NOE )=78.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.812 E(kin)=118.822 temperature=6.912 | | Etotal =128.807 grad(E)=0.818 E(BOND)=104.940 E(ANGL)=73.326 | | E(DIHE)=5.369 E(IMPR)=5.326 E(VDW )=31.260 E(ELEC)=97.518 | | E(HARM)=27.778 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=4.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6299.245 E(kin)=8388.735 temperature=487.995 | | Etotal =-14687.980 grad(E)=34.784 E(BOND)=3151.047 E(ANGL)=2150.524 | | E(DIHE)=669.416 E(IMPR)=124.008 E(VDW )=1747.952 E(ELEC)=-24379.551 | | E(HARM)=1753.052 E(CDIH)=16.138 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1083.507 E(kin)=382.331 temperature=22.241 | | Etotal =840.549 grad(E)=1.351 E(BOND)=182.148 E(ANGL)=135.055 | | E(DIHE)=11.157 E(IMPR)=10.127 E(VDW )=105.512 E(ELEC)=313.964 | | E(HARM)=415.005 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=5.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6079.388 E(kin)=8845.880 temperature=514.589 | | Etotal =-14925.268 grad(E)=34.047 E(BOND)=3026.002 E(ANGL)=2077.277 | | E(DIHE)=662.563 E(IMPR)=125.715 E(VDW )=1800.412 E(ELEC)=-24408.207 | | E(HARM)=1690.799 E(CDIH)=24.780 E(NCS )=0.000 E(NOE )=75.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5827.350 E(kin)=8649.792 temperature=503.182 | | Etotal =-14477.142 grad(E)=35.098 E(BOND)=3195.242 E(ANGL)=2222.911 | | E(DIHE)=667.903 E(IMPR)=126.887 E(VDW )=1827.810 E(ELEC)=-24430.904 | | E(HARM)=1807.343 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=86.511 | | 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)=101.321 E(kin)=105.992 temperature=6.166 | | Etotal =180.775 grad(E)=0.656 E(BOND)=117.002 E(ANGL)=70.102 | | E(DIHE)=4.091 E(IMPR)=3.755 E(VDW )=17.403 E(ELEC)=121.809 | | E(HARM)=57.107 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=3.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6181.271 E(kin)=8453.999 temperature=491.792 | | Etotal =-14635.271 grad(E)=34.863 E(BOND)=3162.096 E(ANGL)=2168.621 | | E(DIHE)=669.038 E(IMPR)=124.728 E(VDW )=1767.917 E(ELEC)=-24392.389 | | E(HARM)=1766.625 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=81.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=961.671 E(kin)=353.864 temperature=20.585 | | Etotal =739.186 grad(E)=1.223 E(BOND)=169.328 E(ANGL)=126.059 | | E(DIHE)=9.898 E(IMPR)=9.055 E(VDW )=98.087 E(ELEC)=279.524 | | E(HARM)=361.303 E(CDIH)=4.875 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.01084 0.05387 0.01858 ang. mom. [amu A/ps] : -19386.07525 168714.93239-335351.96672 kin. ener. [Kcal/mol] : 1.15947 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: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 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= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.02347 -0.02783 0.01345 ang. mom. [amu A/ps] : -92068.92984 57742.59061 -33198.04512 kin. ener. [Kcal/mol] : 0.51912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 812217 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)=-6617.910 E(kin)=8673.031 temperature=504.534 | | Etotal =-15290.941 grad(E)=33.554 E(BOND)=3026.002 E(ANGL)=2077.277 | | E(DIHE)=1987.688 E(IMPR)=125.715 E(VDW )=1800.412 E(ELEC)=-24408.207 | | E(HARM)=0.000 E(CDIH)=24.780 E(NCS )=0.000 E(NOE )=75.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5316.666 E(kin)=8440.218 temperature=490.990 | | Etotal =-13756.884 grad(E)=35.175 E(BOND)=3196.568 E(ANGL)=2349.171 | | E(DIHE)=1859.840 E(IMPR)=163.422 E(VDW )=1434.869 E(ELEC)=-22878.152 | | E(HARM)=0.000 E(CDIH)=22.799 E(NCS )=0.000 E(NOE )=94.599 | | 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)=-6031.122 E(kin)=8430.132 temperature=490.403 | | Etotal =-14461.253 grad(E)=34.305 E(BOND)=3123.088 E(ANGL)=2287.101 | | E(DIHE)=1884.178 E(IMPR)=146.961 E(VDW )=1747.415 E(ELEC)=-23760.249 | | E(HARM)=0.000 E(CDIH)=19.580 E(NCS )=0.000 E(NOE )=90.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=451.484 E(kin)=122.647 temperature=7.135 | | Etotal =483.659 grad(E)=0.605 E(BOND)=115.055 E(ANGL)=108.800 | | E(DIHE)=39.892 E(IMPR)=10.184 E(VDW )=174.496 E(ELEC)=529.749 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=7.115 | | 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 805672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4502.027 E(kin)=8491.194 temperature=493.956 | | Etotal =-12993.222 grad(E)=35.979 E(BOND)=3261.339 E(ANGL)=2556.447 | | E(DIHE)=1835.825 E(IMPR)=169.070 E(VDW )=669.742 E(ELEC)=-21622.958 | | E(HARM)=0.000 E(CDIH)=20.926 E(NCS )=0.000 E(NOE )=116.387 | | 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)=-4886.164 E(kin)=8498.617 temperature=494.387 | | Etotal =-13384.780 grad(E)=35.415 E(BOND)=3219.996 E(ANGL)=2501.438 | | E(DIHE)=1835.117 E(IMPR)=161.416 E(VDW )=943.223 E(ELEC)=-22169.340 | | E(HARM)=0.000 E(CDIH)=25.274 E(NCS )=0.000 E(NOE )=98.095 | | 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)=233.722 E(kin)=73.897 temperature=4.299 | | Etotal =241.143 grad(E)=0.411 E(BOND)=100.076 E(ANGL)=68.494 | | E(DIHE)=13.507 E(IMPR)=3.971 E(VDW )=229.275 E(ELEC)=411.851 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=9.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5458.643 E(kin)=8464.374 temperature=492.395 | | Etotal =-13923.017 grad(E)=34.860 E(BOND)=3171.542 E(ANGL)=2394.269 | | E(DIHE)=1859.648 E(IMPR)=154.189 E(VDW )=1345.319 E(ELEC)=-22964.795 | | E(HARM)=0.000 E(CDIH)=22.427 E(NCS )=0.000 E(NOE )=94.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=675.991 E(kin)=106.884 temperature=6.218 | | Etotal =660.103 grad(E)=0.758 E(BOND)=118.213 E(ANGL)=140.533 | | E(DIHE)=38.583 E(IMPR)=10.582 E(VDW )=450.765 E(ELEC)=926.216 | | E(HARM)=0.000 E(CDIH)=5.999 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 795650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4250.785 E(kin)=8549.972 temperature=497.375 | | Etotal =-12800.757 grad(E)=36.548 E(BOND)=3315.144 E(ANGL)=2642.175 | | E(DIHE)=1885.429 E(IMPR)=170.825 E(VDW )=637.510 E(ELEC)=-21565.681 | | E(HARM)=0.000 E(CDIH)=20.087 E(NCS )=0.000 E(NOE )=93.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4342.878 E(kin)=8568.665 temperature=498.462 | | Etotal =-12911.543 grad(E)=35.863 E(BOND)=3287.001 E(ANGL)=2562.547 | | E(DIHE)=1857.665 E(IMPR)=175.291 E(VDW )=601.628 E(ELEC)=-21515.059 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=97.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.701 E(kin)=102.280 temperature=5.950 | | Etotal =115.470 grad(E)=0.620 E(BOND)=103.052 E(ANGL)=62.784 | | E(DIHE)=15.352 E(IMPR)=5.583 E(VDW )=29.822 E(ELEC)=75.853 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=9.732 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5086.721 E(kin)=8499.138 temperature=494.418 | | Etotal =-13585.859 grad(E)=35.195 E(BOND)=3210.028 E(ANGL)=2450.362 | | E(DIHE)=1858.987 E(IMPR)=161.223 E(VDW )=1097.422 E(ELEC)=-22481.549 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=95.540 | | 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)=763.458 E(kin)=116.276 temperature=6.764 | | Etotal =722.694 grad(E)=0.857 E(BOND)=125.771 E(ANGL)=144.129 | | E(DIHE)=32.739 E(IMPR)=13.565 E(VDW )=508.588 E(ELEC)=1020.239 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4098.551 E(kin)=8527.555 temperature=496.071 | | Etotal =-12626.106 grad(E)=36.406 E(BOND)=3314.868 E(ANGL)=2625.756 | | E(DIHE)=1836.411 E(IMPR)=192.635 E(VDW )=546.202 E(ELEC)=-21266.049 | | E(HARM)=0.000 E(CDIH)=17.347 E(NCS )=0.000 E(NOE )=106.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4171.968 E(kin)=8576.651 temperature=498.927 | | Etotal =-12748.619 grad(E)=36.033 E(BOND)=3281.381 E(ANGL)=2594.888 | | E(DIHE)=1862.840 E(IMPR)=185.077 E(VDW )=587.798 E(ELEC)=-21377.084 | | E(HARM)=0.000 E(CDIH)=21.845 E(NCS )=0.000 E(NOE )=94.637 | | 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)=49.598 E(kin)=80.137 temperature=4.662 | | Etotal =91.683 grad(E)=0.481 E(BOND)=87.962 E(ANGL)=62.553 | | E(DIHE)=18.417 E(IMPR)=9.607 E(VDW )=37.189 E(ELEC)=99.986 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=10.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4858.033 E(kin)=8518.516 temperature=495.545 | | Etotal =-13376.549 grad(E)=35.404 E(BOND)=3227.866 E(ANGL)=2486.493 | | E(DIHE)=1859.950 E(IMPR)=167.186 E(VDW )=970.016 E(ELEC)=-22205.433 | | E(HARM)=0.000 E(CDIH)=22.057 E(NCS )=0.000 E(NOE )=95.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=771.143 E(kin)=113.456 temperature=6.600 | | Etotal =724.740 grad(E)=0.861 E(BOND)=121.461 E(ANGL)=143.089 | | E(DIHE)=29.858 E(IMPR)=16.363 E(VDW )=492.990 E(ELEC)=1005.925 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=9.950 | | 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 774047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3943.306 E(kin)=8640.654 temperature=502.650 | | Etotal =-12583.959 grad(E)=35.480 E(BOND)=3332.634 E(ANGL)=2547.282 | | E(DIHE)=1875.695 E(IMPR)=189.277 E(VDW )=535.121 E(ELEC)=-21209.513 | | E(HARM)=0.000 E(CDIH)=37.799 E(NCS )=0.000 E(NOE )=107.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3994.444 E(kin)=8574.687 temperature=498.813 | | Etotal =-12569.131 grad(E)=36.194 E(BOND)=3313.721 E(ANGL)=2613.269 | | E(DIHE)=1842.368 E(IMPR)=182.866 E(VDW )=501.668 E(ELEC)=-21146.333 | | E(HARM)=0.000 E(CDIH)=24.584 E(NCS )=0.000 E(NOE )=98.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.569 E(kin)=72.941 temperature=4.243 | | Etotal =83.528 grad(E)=0.535 E(BOND)=73.681 E(ANGL)=60.129 | | E(DIHE)=16.067 E(IMPR)=4.456 E(VDW )=26.412 E(ELEC)=65.525 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4685.315 E(kin)=8529.751 temperature=496.199 | | Etotal =-13215.065 grad(E)=35.562 E(BOND)=3245.037 E(ANGL)=2511.848 | | E(DIHE)=1856.434 E(IMPR)=170.322 E(VDW )=876.347 E(ELEC)=-21993.613 | | E(HARM)=0.000 E(CDIH)=22.563 E(NCS )=0.000 E(NOE )=95.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=771.703 E(kin)=108.934 temperature=6.337 | | Etotal =725.191 grad(E)=0.866 E(BOND)=118.606 E(ANGL)=140.265 | | E(DIHE)=28.535 E(IMPR)=16.047 E(VDW )=479.235 E(ELEC)=994.906 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3958.456 E(kin)=8670.491 temperature=504.386 | | Etotal =-12628.947 grad(E)=35.712 E(BOND)=3318.641 E(ANGL)=2591.032 | | E(DIHE)=1853.710 E(IMPR)=182.992 E(VDW )=481.551 E(ELEC)=-21176.052 | | E(HARM)=0.000 E(CDIH)=18.466 E(NCS )=0.000 E(NOE )=100.714 | | 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)=-3881.538 E(kin)=8598.882 temperature=500.220 | | Etotal =-12480.420 grad(E)=36.291 E(BOND)=3320.774 E(ANGL)=2656.720 | | E(DIHE)=1861.710 E(IMPR)=188.287 E(VDW )=564.423 E(ELEC)=-21188.979 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=95.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.668 E(kin)=57.318 temperature=3.334 | | Etotal =69.615 grad(E)=0.347 E(BOND)=68.366 E(ANGL)=54.654 | | E(DIHE)=7.358 E(IMPR)=3.740 E(VDW )=48.055 E(ELEC)=51.614 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4551.352 E(kin)=8541.272 temperature=496.869 | | Etotal =-13092.625 grad(E)=35.684 E(BOND)=3257.660 E(ANGL)=2535.994 | | E(DIHE)=1857.313 E(IMPR)=173.316 E(VDW )=824.359 E(ELEC)=-21859.507 | | E(HARM)=0.000 E(CDIH)=22.306 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 300 steps ----------------------- | E(kin)+E(total)=765.646 E(kin)=105.358 temperature=6.129 | | Etotal =716.950 grad(E)=0.848 E(BOND)=115.319 E(ANGL)=140.741 | | E(DIHE)=26.295 E(IMPR)=16.179 E(VDW )=453.086 E(ELEC)=956.677 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=9.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3874.711 E(kin)=8648.222 temperature=503.090 | | Etotal =-12522.933 grad(E)=35.952 E(BOND)=3361.727 E(ANGL)=2551.879 | | E(DIHE)=1852.845 E(IMPR)=171.062 E(VDW )=536.466 E(ELEC)=-21117.343 | | E(HARM)=0.000 E(CDIH)=22.536 E(NCS )=0.000 E(NOE )=97.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.129 E(kin)=8585.649 temperature=499.450 | | Etotal =-12456.779 grad(E)=36.232 E(BOND)=3314.195 E(ANGL)=2619.942 | | E(DIHE)=1859.381 E(IMPR)=174.185 E(VDW )=542.280 E(ELEC)=-21087.754 | | E(HARM)=0.000 E(CDIH)=22.970 E(NCS )=0.000 E(NOE )=98.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.331 E(kin)=57.941 temperature=3.371 | | Etotal =69.156 grad(E)=0.311 E(BOND)=91.679 E(ANGL)=61.945 | | E(DIHE)=9.534 E(IMPR)=6.189 E(VDW )=45.471 E(ELEC)=64.441 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=11.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4454.177 E(kin)=8547.612 temperature=497.238 | | Etotal =-13001.789 grad(E)=35.762 E(BOND)=3265.737 E(ANGL)=2547.986 | | E(DIHE)=1857.608 E(IMPR)=173.440 E(VDW )=784.062 E(ELEC)=-21749.257 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=96.232 | | 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 350 steps ----------------------- | E(kin)+E(total)=748.009 E(kin)=101.169 temperature=5.885 | | Etotal =700.554 grad(E)=0.816 E(BOND)=113.977 E(ANGL)=135.607 | | E(DIHE)=24.621 E(IMPR)=15.163 E(VDW )=431.276 E(ELEC)=926.287 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=9.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3824.375 E(kin)=8592.729 temperature=499.862 | | Etotal =-12417.104 grad(E)=36.440 E(BOND)=3379.125 E(ANGL)=2562.275 | | E(DIHE)=1839.030 E(IMPR)=166.041 E(VDW )=620.344 E(ELEC)=-21102.760 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=101.376 | | 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)=-3812.621 E(kin)=8589.426 temperature=499.670 | | Etotal =-12402.047 grad(E)=36.246 E(BOND)=3307.590 E(ANGL)=2606.351 | | E(DIHE)=1843.530 E(IMPR)=174.016 E(VDW )=582.649 E(ELEC)=-21041.113 | | E(HARM)=0.000 E(CDIH)=19.405 E(NCS )=0.000 E(NOE )=105.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.563 E(kin)=53.790 temperature=3.129 | | Etotal =52.301 grad(E)=0.213 E(BOND)=61.079 E(ANGL)=47.205 | | E(DIHE)=9.619 E(IMPR)=4.253 E(VDW )=36.080 E(ELEC)=62.857 | | E(HARM)=0.000 E(CDIH)=4.022 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4373.983 E(kin)=8552.839 temperature=497.542 | | Etotal =-12926.822 grad(E)=35.822 E(BOND)=3270.968 E(ANGL)=2555.282 | | E(DIHE)=1855.849 E(IMPR)=173.512 E(VDW )=758.886 E(ELEC)=-21660.739 | | E(HARM)=0.000 E(CDIH)=22.026 E(NCS )=0.000 E(NOE )=97.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=731.241 E(kin)=97.513 temperature=5.673 | | Etotal =684.918 grad(E)=0.784 E(BOND)=109.658 E(ANGL)=129.390 | | E(DIHE)=23.741 E(IMPR)=14.265 E(VDW )=409.083 E(ELEC)=897.830 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=10.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3765.771 E(kin)=8666.438 temperature=504.150 | | Etotal =-12432.209 grad(E)=36.179 E(BOND)=3361.351 E(ANGL)=2590.892 | | E(DIHE)=1860.739 E(IMPR)=184.047 E(VDW )=565.186 E(ELEC)=-21127.687 | | E(HARM)=0.000 E(CDIH)=23.583 E(NCS )=0.000 E(NOE )=109.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.211 E(kin)=8588.996 temperature=499.645 | | Etotal =-12342.207 grad(E)=36.262 E(BOND)=3316.184 E(ANGL)=2601.338 | | E(DIHE)=1856.458 E(IMPR)=183.428 E(VDW )=613.583 E(ELEC)=-21030.762 | | E(HARM)=0.000 E(CDIH)=23.867 E(NCS )=0.000 E(NOE )=93.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.017 E(kin)=52.110 temperature=3.031 | | Etotal =65.255 grad(E)=0.155 E(BOND)=62.313 E(ANGL)=43.750 | | E(DIHE)=13.274 E(IMPR)=7.896 E(VDW )=20.170 E(ELEC)=50.505 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4305.008 E(kin)=8556.856 temperature=497.775 | | Etotal =-12861.864 grad(E)=35.871 E(BOND)=3275.992 E(ANGL)=2560.399 | | E(DIHE)=1855.916 E(IMPR)=174.614 E(VDW )=742.741 E(ELEC)=-21590.741 | | E(HARM)=0.000 E(CDIH)=22.231 E(NCS )=0.000 E(NOE )=96.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=716.710 E(kin)=94.250 temperature=5.483 | | Etotal =671.727 grad(E)=0.754 E(BOND)=106.405 E(ANGL)=123.709 | | E(DIHE)=22.818 E(IMPR)=14.054 E(VDW )=388.439 E(ELEC)=869.490 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=10.340 | | 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 745891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3676.281 E(kin)=8563.219 temperature=498.146 | | Etotal =-12239.500 grad(E)=35.917 E(BOND)=3346.397 E(ANGL)=2645.952 | | E(DIHE)=1876.099 E(IMPR)=175.053 E(VDW )=429.241 E(ELEC)=-20834.221 | | E(HARM)=0.000 E(CDIH)=19.063 E(NCS )=0.000 E(NOE )=102.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3718.163 E(kin)=8580.986 temperature=499.179 | | Etotal =-12299.149 grad(E)=36.248 E(BOND)=3316.545 E(ANGL)=2611.314 | | E(DIHE)=1869.326 E(IMPR)=178.073 E(VDW )=532.917 E(ELEC)=-20923.091 | | E(HARM)=0.000 E(CDIH)=19.890 E(NCS )=0.000 E(NOE )=95.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.869 E(kin)=51.419 temperature=2.991 | | Etotal =72.264 grad(E)=0.158 E(BOND)=58.538 E(ANGL)=34.658 | | E(DIHE)=11.885 E(IMPR)=10.628 E(VDW )=38.672 E(ELEC)=88.583 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=9.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4246.324 E(kin)=8559.269 temperature=497.916 | | Etotal =-12805.593 grad(E)=35.909 E(BOND)=3280.047 E(ANGL)=2565.491 | | E(DIHE)=1857.257 E(IMPR)=174.960 E(VDW )=721.759 E(ELEC)=-21523.976 | | E(HARM)=0.000 E(CDIH)=21.997 E(NCS )=0.000 E(NOE )=96.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=702.600 E(kin)=91.167 temperature=5.303 | | Etotal =659.633 grad(E)=0.726 E(BOND)=103.347 E(ANGL)=118.856 | | E(DIHE)=22.336 E(IMPR)=13.789 E(VDW )=374.043 E(ELEC)=849.302 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=10.271 | | 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 743684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3621.419 E(kin)=8442.166 temperature=491.104 | | Etotal =-12063.584 grad(E)=36.781 E(BOND)=3412.362 E(ANGL)=2622.075 | | E(DIHE)=1846.015 E(IMPR)=186.547 E(VDW )=519.940 E(ELEC)=-20791.438 | | E(HARM)=0.000 E(CDIH)=31.007 E(NCS )=0.000 E(NOE )=109.908 | | 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)=-3648.865 E(kin)=8586.507 temperature=499.500 | | Etotal =-12235.372 grad(E)=36.328 E(BOND)=3315.299 E(ANGL)=2617.999 | | E(DIHE)=1852.498 E(IMPR)=183.775 E(VDW )=429.410 E(ELEC)=-20751.506 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=96.465 | | 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)=19.307 E(kin)=69.416 temperature=4.038 | | Etotal =71.014 grad(E)=0.336 E(BOND)=77.705 E(ANGL)=52.059 | | E(DIHE)=15.585 E(IMPR)=3.163 E(VDW )=39.487 E(ELEC)=52.102 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=6.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4192.009 E(kin)=8561.745 temperature=498.060 | | Etotal =-12753.755 grad(E)=35.947 E(BOND)=3283.252 E(ANGL)=2570.264 | | E(DIHE)=1856.825 E(IMPR)=175.761 E(VDW )=695.181 E(ELEC)=-21453.752 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=96.836 | | 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 550 steps ----------------------- | E(kin)+E(total)=691.596 E(kin)=89.751 temperature=5.221 | | Etotal =650.300 grad(E)=0.709 E(BOND)=101.790 E(ANGL)=115.399 | | E(DIHE)=21.851 E(IMPR)=13.423 E(VDW )=366.599 E(ELEC)=839.822 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=9.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3722.117 E(kin)=8579.572 temperature=499.097 | | Etotal =-12301.689 grad(E)=35.958 E(BOND)=3301.547 E(ANGL)=2598.714 | | E(DIHE)=1837.377 E(IMPR)=192.270 E(VDW )=579.818 E(ELEC)=-20930.345 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=98.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.984 E(kin)=8609.601 temperature=500.844 | | Etotal =-12274.584 grad(E)=36.298 E(BOND)=3307.051 E(ANGL)=2629.916 | | E(DIHE)=1833.700 E(IMPR)=183.479 E(VDW )=520.156 E(ELEC)=-20874.758 | | E(HARM)=0.000 E(CDIH)=21.403 E(NCS )=0.000 E(NOE )=104.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.230 E(kin)=44.990 temperature=2.617 | | Etotal =63.300 grad(E)=0.256 E(BOND)=70.405 E(ANGL)=40.640 | | E(DIHE)=8.901 E(IMPR)=7.638 E(VDW )=30.630 E(ELEC)=70.737 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4148.090 E(kin)=8565.733 temperature=498.292 | | Etotal =-12713.824 grad(E)=35.976 E(BOND)=3285.235 E(ANGL)=2575.235 | | E(DIHE)=1854.897 E(IMPR)=176.405 E(VDW )=680.596 E(ELEC)=-21405.502 | | E(HARM)=0.000 E(CDIH)=21.838 E(NCS )=0.000 E(NOE )=97.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=678.146 E(kin)=87.907 temperature=5.114 | | Etotal =636.807 grad(E)=0.690 E(BOND)=99.770 E(ANGL)=112.323 | | E(DIHE)=22.026 E(IMPR)=13.213 E(VDW )=354.420 E(ELEC)=820.092 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=9.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3586.785 E(kin)=8675.927 temperature=504.702 | | Etotal =-12262.712 grad(E)=36.022 E(BOND)=3294.958 E(ANGL)=2561.044 | | E(DIHE)=1865.720 E(IMPR)=188.456 E(VDW )=579.818 E(ELEC)=-20865.577 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=94.211 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3607.451 E(kin)=8580.662 temperature=499.160 | | Etotal =-12188.113 grad(E)=36.347 E(BOND)=3317.504 E(ANGL)=2615.848 | | E(DIHE)=1842.449 E(IMPR)=187.312 E(VDW )=614.200 E(ELEC)=-20872.035 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=87.683 | | 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)=37.498 E(kin)=51.011 temperature=2.967 | | Etotal =50.391 grad(E)=0.269 E(BOND)=65.471 E(ANGL)=31.542 | | E(DIHE)=10.145 E(IMPR)=2.823 E(VDW )=37.130 E(ELEC)=49.650 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=6.231 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4106.503 E(kin)=8566.882 temperature=498.359 | | Etotal =-12673.385 grad(E)=36.005 E(BOND)=3287.718 E(ANGL)=2578.359 | | E(DIHE)=1853.940 E(IMPR)=177.244 E(VDW )=675.489 E(ELEC)=-21364.466 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=96.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=667.360 E(kin)=85.727 temperature=4.987 | | Etotal =627.812 grad(E)=0.675 E(BOND)=97.939 E(ANGL)=108.810 | | E(DIHE)=21.604 E(IMPR)=13.046 E(VDW )=341.130 E(ELEC)=800.758 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=9.992 | | 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 743564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3655.560 E(kin)=8614.369 temperature=501.121 | | Etotal =-12269.929 grad(E)=36.469 E(BOND)=3276.561 E(ANGL)=2742.501 | | E(DIHE)=1848.225 E(IMPR)=180.556 E(VDW )=604.358 E(ELEC)=-21051.788 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=110.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.145 E(kin)=8604.179 temperature=500.528 | | Etotal =-12215.323 grad(E)=36.325 E(BOND)=3311.052 E(ANGL)=2610.157 | | E(DIHE)=1860.772 E(IMPR)=187.965 E(VDW )=585.287 E(ELEC)=-20890.602 | | E(HARM)=0.000 E(CDIH)=23.603 E(NCS )=0.000 E(NOE )=96.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.122 E(kin)=58.971 temperature=3.431 | | Etotal =63.722 grad(E)=0.400 E(BOND)=66.604 E(ANGL)=49.680 | | E(DIHE)=7.336 E(IMPR)=11.153 E(VDW )=19.854 E(ELEC)=88.822 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4071.120 E(kin)=8569.546 temperature=498.514 | | Etotal =-12640.666 grad(E)=36.028 E(BOND)=3289.384 E(ANGL)=2580.631 | | E(DIHE)=1854.428 E(IMPR)=178.009 E(VDW )=669.046 E(ELEC)=-21330.619 | | E(HARM)=0.000 E(CDIH)=21.756 E(NCS )=0.000 E(NOE )=96.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=655.630 E(kin)=84.646 temperature=4.924 | | Etotal =616.605 grad(E)=0.664 E(BOND)=96.228 E(ANGL)=106.006 | | E(DIHE)=20.984 E(IMPR)=13.212 E(VDW )=329.584 E(ELEC)=781.582 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=9.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3589.061 E(kin)=8565.304 temperature=498.267 | | Etotal =-12154.365 grad(E)=36.783 E(BOND)=3276.573 E(ANGL)=2760.353 | | E(DIHE)=1846.724 E(IMPR)=166.754 E(VDW )=687.491 E(ELEC)=-20996.273 | | E(HARM)=0.000 E(CDIH)=18.943 E(NCS )=0.000 E(NOE )=85.072 | | 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)=-3637.802 E(kin)=8587.486 temperature=499.557 | | Etotal =-12225.288 grad(E)=36.295 E(BOND)=3318.185 E(ANGL)=2646.282 | | E(DIHE)=1850.396 E(IMPR)=178.866 E(VDW )=629.439 E(ELEC)=-20963.310 | | E(HARM)=0.000 E(CDIH)=20.566 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 50 steps ----------------------- | E(kin)+E(total)=32.374 E(kin)=71.565 temperature=4.163 | | Etotal =82.496 grad(E)=0.556 E(BOND)=71.599 E(ANGL)=63.197 | | E(DIHE)=7.331 E(IMPR)=7.040 E(VDW )=25.975 E(ELEC)=50.550 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=11.203 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4042.232 E(kin)=8570.742 temperature=498.583 | | Etotal =-12612.974 grad(E)=36.045 E(BOND)=3291.304 E(ANGL)=2585.007 | | E(DIHE)=1854.159 E(IMPR)=178.067 E(VDW )=666.405 E(ELEC)=-21306.132 | | E(HARM)=0.000 E(CDIH)=21.677 E(NCS )=0.000 E(NOE )=96.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=642.609 E(kin)=83.957 temperature=4.884 | | Etotal =605.016 grad(E)=0.661 E(BOND)=95.058 E(ANGL)=104.989 | | E(DIHE)=20.386 E(IMPR)=12.895 E(VDW )=318.632 E(ELEC)=760.730 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=10.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3629.617 E(kin)=8507.628 temperature=494.912 | | Etotal =-12137.245 grad(E)=37.416 E(BOND)=3261.865 E(ANGL)=2750.636 | | E(DIHE)=1819.687 E(IMPR)=179.218 E(VDW )=547.681 E(ELEC)=-20820.227 | | E(HARM)=0.000 E(CDIH)=37.034 E(NCS )=0.000 E(NOE )=86.862 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3646.832 E(kin)=8602.315 temperature=500.420 | | Etotal =-12249.147 grad(E)=36.164 E(BOND)=3296.869 E(ANGL)=2639.016 | | E(DIHE)=1830.586 E(IMPR)=179.540 E(VDW )=603.729 E(ELEC)=-20919.888 | | E(HARM)=0.000 E(CDIH)=24.613 E(NCS )=0.000 E(NOE )=96.389 | | 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)=29.990 E(kin)=76.324 temperature=4.440 | | Etotal =83.374 grad(E)=0.608 E(BOND)=61.334 E(ANGL)=70.485 | | E(DIHE)=10.786 E(IMPR)=4.818 E(VDW )=47.076 E(ELEC)=82.193 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=10.892 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4017.520 E(kin)=8572.715 temperature=498.698 | | Etotal =-12590.235 grad(E)=36.053 E(BOND)=3291.652 E(ANGL)=2588.383 | | E(DIHE)=1852.686 E(IMPR)=178.159 E(VDW )=662.488 E(ELEC)=-21281.991 | | E(HARM)=0.000 E(CDIH)=21.860 E(NCS )=0.000 E(NOE )=96.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=629.567 E(kin)=83.849 temperature=4.878 | | Etotal =592.754 grad(E)=0.658 E(BOND)=93.317 E(ANGL)=103.996 | | E(DIHE)=20.723 E(IMPR)=12.548 E(VDW )=309.111 E(ELEC)=742.768 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=10.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3682.211 E(kin)=8629.872 temperature=502.023 | | Etotal =-12312.083 grad(E)=36.172 E(BOND)=3129.788 E(ANGL)=2575.747 | | E(DIHE)=1834.518 E(IMPR)=192.852 E(VDW )=691.357 E(ELEC)=-20861.665 | | E(HARM)=0.000 E(CDIH)=25.482 E(NCS )=0.000 E(NOE )=99.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.846 E(kin)=8601.265 temperature=500.359 | | Etotal =-12296.110 grad(E)=36.070 E(BOND)=3281.935 E(ANGL)=2598.648 | | E(DIHE)=1832.137 E(IMPR)=188.827 E(VDW )=617.708 E(ELEC)=-20934.786 | | E(HARM)=0.000 E(CDIH)=22.872 E(NCS )=0.000 E(NOE )=96.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.557 E(kin)=82.727 temperature=4.812 | | Etotal =88.800 grad(E)=0.676 E(BOND)=85.382 E(ANGL)=69.270 | | E(DIHE)=11.880 E(IMPR)=5.304 E(VDW )=44.257 E(ELEC)=74.568 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3998.539 E(kin)=8574.394 temperature=498.796 | | Etotal =-12572.933 grad(E)=36.054 E(BOND)=3291.081 E(ANGL)=2588.987 | | E(DIHE)=1851.477 E(IMPR)=178.786 E(VDW )=659.854 E(ELEC)=-21261.568 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=96.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=615.487 E(kin)=84.052 temperature=4.890 | | Etotal =579.605 grad(E)=0.659 E(BOND)=92.898 E(ANGL)=102.309 | | E(DIHE)=20.877 E(IMPR)=12.496 E(VDW )=300.259 E(ELEC)=725.433 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=10.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3723.634 E(kin)=8607.159 temperature=500.702 | | Etotal =-12330.793 grad(E)=36.110 E(BOND)=3166.070 E(ANGL)=2536.804 | | E(DIHE)=1829.492 E(IMPR)=182.075 E(VDW )=635.944 E(ELEC)=-20810.342 | | E(HARM)=0.000 E(CDIH)=26.972 E(NCS )=0.000 E(NOE )=102.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3702.932 E(kin)=8599.355 temperature=500.248 | | Etotal =-12302.287 grad(E)=36.053 E(BOND)=3284.801 E(ANGL)=2585.295 | | E(DIHE)=1852.081 E(IMPR)=176.899 E(VDW )=640.971 E(ELEC)=-20956.962 | | E(HARM)=0.000 E(CDIH)=23.578 E(NCS )=0.000 E(NOE )=91.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.598 E(kin)=51.364 temperature=2.988 | | Etotal =55.174 grad(E)=0.383 E(BOND)=69.764 E(ANGL)=60.706 | | E(DIHE)=13.692 E(IMPR)=4.635 E(VDW )=17.590 E(ELEC)=63.516 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=9.836 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3982.116 E(kin)=8575.781 temperature=498.876 | | Etotal =-12557.897 grad(E)=36.054 E(BOND)=3290.732 E(ANGL)=2588.782 | | E(DIHE)=1851.511 E(IMPR)=178.681 E(VDW )=658.805 E(ELEC)=-21244.645 | | E(HARM)=0.000 E(CDIH)=22.012 E(NCS )=0.000 E(NOE )=96.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=601.976 E(kin)=82.774 temperature=4.815 | | Etotal =566.825 grad(E)=0.647 E(BOND)=91.777 E(ANGL)=100.454 | | E(DIHE)=20.545 E(IMPR)=12.201 E(VDW )=291.861 E(ELEC)=708.596 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=10.081 | | 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 753271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3653.818 E(kin)=8601.160 temperature=500.353 | | Etotal =-12254.977 grad(E)=35.974 E(BOND)=3263.872 E(ANGL)=2566.982 | | E(DIHE)=1834.172 E(IMPR)=175.214 E(VDW )=625.992 E(ELEC)=-20843.328 | | E(HARM)=0.000 E(CDIH)=28.149 E(NCS )=0.000 E(NOE )=93.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3698.634 E(kin)=8587.074 temperature=499.533 | | Etotal =-12285.708 grad(E)=35.994 E(BOND)=3265.119 E(ANGL)=2605.875 | | E(DIHE)=1831.029 E(IMPR)=172.619 E(VDW )=625.212 E(ELEC)=-20903.739 | | E(HARM)=0.000 E(CDIH)=22.366 E(NCS )=0.000 E(NOE )=95.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.812 E(kin)=44.077 temperature=2.564 | | Etotal =52.719 grad(E)=0.309 E(BOND)=74.028 E(ANGL)=48.050 | | E(DIHE)=8.563 E(IMPR)=4.710 E(VDW )=17.899 E(ELEC)=63.720 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=10.947 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3967.196 E(kin)=8576.376 temperature=498.911 | | Etotal =-12543.572 grad(E)=36.051 E(BOND)=3289.384 E(ANGL)=2589.681 | | E(DIHE)=1850.433 E(IMPR)=178.362 E(VDW )=657.037 E(ELEC)=-21226.703 | | E(HARM)=0.000 E(CDIH)=22.031 E(NCS )=0.000 E(NOE )=96.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=589.362 E(kin)=81.238 temperature=4.726 | | Etotal =555.177 grad(E)=0.634 E(BOND)=91.109 E(ANGL)=98.468 | | E(DIHE)=20.607 E(IMPR)=12.001 E(VDW )=284.205 E(ELEC)=694.039 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=10.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3765.505 E(kin)=8647.448 temperature=503.045 | | Etotal =-12412.953 grad(E)=35.455 E(BOND)=3188.644 E(ANGL)=2603.493 | | E(DIHE)=1801.233 E(IMPR)=183.854 E(VDW )=656.179 E(ELEC)=-20960.342 | | E(HARM)=0.000 E(CDIH)=17.103 E(NCS )=0.000 E(NOE )=96.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3729.899 E(kin)=8607.462 temperature=500.719 | | Etotal =-12337.360 grad(E)=35.944 E(BOND)=3263.107 E(ANGL)=2587.412 | | E(DIHE)=1827.423 E(IMPR)=178.682 E(VDW )=633.240 E(ELEC)=-20941.347 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=92.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.036 E(kin)=62.256 temperature=3.622 | | Etotal =72.017 grad(E)=0.401 E(BOND)=75.160 E(ANGL)=55.662 | | E(DIHE)=17.943 E(IMPR)=3.873 E(VDW )=36.953 E(ELEC)=55.355 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=9.094 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3955.331 E(kin)=8577.930 temperature=499.001 | | Etotal =-12533.261 grad(E)=36.045 E(BOND)=3288.070 E(ANGL)=2589.568 | | E(DIHE)=1849.282 E(IMPR)=178.378 E(VDW )=655.847 E(ELEC)=-21212.435 | | E(HARM)=0.000 E(CDIH)=21.993 E(NCS )=0.000 E(NOE )=96.036 | | 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 1000 steps ----------------------- | E(kin)+E(total)=576.843 E(kin)=80.680 temperature=4.693 | | Etotal =543.221 grad(E)=0.625 E(BOND)=90.559 E(ANGL)=96.780 | | E(DIHE)=21.087 E(IMPR)=11.729 E(VDW )=277.180 E(ELEC)=679.431 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3711.650 E(kin)=8577.770 temperature=498.992 | | Etotal =-12289.420 grad(E)=35.791 E(BOND)=3245.793 E(ANGL)=2614.217 | | E(DIHE)=1820.636 E(IMPR)=184.036 E(VDW )=624.182 E(ELEC)=-20898.035 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=98.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.660 E(kin)=8588.376 temperature=499.609 | | Etotal =-12367.036 grad(E)=35.970 E(BOND)=3257.364 E(ANGL)=2559.565 | | E(DIHE)=1815.089 E(IMPR)=186.217 E(VDW )=667.705 E(ELEC)=-20968.013 | | E(HARM)=0.000 E(CDIH)=22.736 E(NCS )=0.000 E(NOE )=92.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.524 E(kin)=56.124 temperature=3.265 | | Etotal =75.251 grad(E)=0.246 E(BOND)=86.862 E(ANGL)=52.961 | | E(DIHE)=12.902 E(IMPR)=4.163 E(VDW )=20.101 E(ELEC)=74.370 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=6.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3946.918 E(kin)=8578.427 temperature=499.030 | | Etotal =-12525.346 grad(E)=36.042 E(BOND)=3286.608 E(ANGL)=2588.139 | | E(DIHE)=1847.654 E(IMPR)=178.752 E(VDW )=656.412 E(ELEC)=-21200.796 | | E(HARM)=0.000 E(CDIH)=22.028 E(NCS )=0.000 E(NOE )=95.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=564.296 E(kin)=79.714 temperature=4.637 | | Etotal =531.564 grad(E)=0.612 E(BOND)=90.623 E(ANGL)=95.366 | | E(DIHE)=22.010 E(IMPR)=11.603 E(VDW )=270.548 E(ELEC)=665.295 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=9.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3595.122 E(kin)=8582.551 temperature=499.270 | | Etotal =-12177.673 grad(E)=36.228 E(BOND)=3309.668 E(ANGL)=2622.768 | | E(DIHE)=1843.999 E(IMPR)=190.225 E(VDW )=599.007 E(ELEC)=-20852.656 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=95.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.842 E(kin)=8581.909 temperature=499.233 | | Etotal =-12241.750 grad(E)=36.079 E(BOND)=3276.412 E(ANGL)=2599.079 | | E(DIHE)=1839.989 E(IMPR)=188.560 E(VDW )=563.827 E(ELEC)=-20823.510 | | E(HARM)=0.000 E(CDIH)=20.154 E(NCS )=0.000 E(NOE )=93.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.373 E(kin)=57.460 temperature=3.343 | | Etotal =71.023 grad(E)=0.282 E(BOND)=65.553 E(ANGL)=38.655 | | E(DIHE)=8.591 E(IMPR)=3.922 E(VDW )=52.069 E(ELEC)=60.740 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=8.941 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3933.869 E(kin)=8578.586 temperature=499.039 | | Etotal =-12512.455 grad(E)=36.043 E(BOND)=3286.144 E(ANGL)=2588.636 | | E(DIHE)=1847.305 E(IMPR)=179.197 E(VDW )=652.203 E(ELEC)=-21183.646 | | E(HARM)=0.000 E(CDIH)=21.943 E(NCS )=0.000 E(NOE )=95.762 | | 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 1100 steps ----------------------- | E(kin)+E(total)=554.629 E(kin)=78.842 temperature=4.586 | | Etotal =522.911 grad(E)=0.601 E(BOND)=89.661 E(ANGL)=93.565 | | E(DIHE)=21.641 E(IMPR)=11.549 E(VDW )=265.262 E(ELEC)=654.860 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3670.932 E(kin)=8568.689 temperature=498.464 | | Etotal =-12239.622 grad(E)=35.714 E(BOND)=3223.276 E(ANGL)=2646.005 | | E(DIHE)=1813.384 E(IMPR)=181.928 E(VDW )=489.224 E(ELEC)=-20699.259 | | E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=87.631 | | 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)=-3621.273 E(kin)=8602.851 temperature=500.451 | | Etotal =-12224.124 grad(E)=36.045 E(BOND)=3269.963 E(ANGL)=2623.450 | | E(DIHE)=1817.279 E(IMPR)=187.917 E(VDW )=615.295 E(ELEC)=-20854.468 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=95.730 | | 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)=22.814 E(kin)=43.207 temperature=2.513 | | Etotal =45.792 grad(E)=0.162 E(BOND)=83.636 E(ANGL)=47.022 | | E(DIHE)=15.154 E(IMPR)=4.489 E(VDW )=51.000 E(ELEC)=84.526 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=8.573 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3920.278 E(kin)=8579.641 temperature=499.101 | | Etotal =-12499.919 grad(E)=36.043 E(BOND)=3285.441 E(ANGL)=2590.150 | | E(DIHE)=1846.000 E(IMPR)=179.576 E(VDW )=650.598 E(ELEC)=-21169.334 | | E(HARM)=0.000 E(CDIH)=21.889 E(NCS )=0.000 E(NOE )=95.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=546.192 E(kin)=77.791 temperature=4.525 | | Etotal =514.874 grad(E)=0.589 E(BOND)=89.468 E(ANGL)=92.306 | | E(DIHE)=22.258 E(IMPR)=11.473 E(VDW )=259.759 E(ELEC)=644.216 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3546.684 E(kin)=8638.415 temperature=502.520 | | Etotal =-12185.098 grad(E)=35.877 E(BOND)=3252.912 E(ANGL)=2510.634 | | E(DIHE)=1839.576 E(IMPR)=185.636 E(VDW )=607.020 E(ELEC)=-20693.382 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=97.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3617.137 E(kin)=8583.111 temperature=499.303 | | Etotal =-12200.248 grad(E)=36.000 E(BOND)=3253.171 E(ANGL)=2601.123 | | E(DIHE)=1827.258 E(IMPR)=182.572 E(VDW )=542.150 E(ELEC)=-20722.665 | | E(HARM)=0.000 E(CDIH)=20.220 E(NCS )=0.000 E(NOE )=95.923 | | 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)=41.578 E(kin)=49.440 temperature=2.876 | | Etotal =63.243 grad(E)=0.185 E(BOND)=73.354 E(ANGL)=45.482 | | E(DIHE)=11.793 E(IMPR)=7.091 E(VDW )=41.686 E(ELEC)=49.443 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=10.204 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3907.647 E(kin)=8579.785 temperature=499.109 | | Etotal =-12487.433 grad(E)=36.042 E(BOND)=3284.096 E(ANGL)=2590.607 | | E(DIHE)=1845.219 E(IMPR)=179.701 E(VDW )=646.080 E(ELEC)=-21150.723 | | E(HARM)=0.000 E(CDIH)=21.820 E(NCS )=0.000 E(NOE )=95.767 | | 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 1200 steps ----------------------- | E(kin)+E(total)=538.179 E(kin)=76.822 temperature=4.469 | | Etotal =507.743 grad(E)=0.578 E(BOND)=89.089 E(ANGL)=90.864 | | E(DIHE)=22.240 E(IMPR)=11.340 E(VDW )=255.353 E(ELEC)=637.017 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=9.916 | | 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 754921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3702.079 E(kin)=8543.071 temperature=496.973 | | Etotal =-12245.150 grad(E)=36.032 E(BOND)=3294.963 E(ANGL)=2546.079 | | E(DIHE)=1823.521 E(IMPR)=183.391 E(VDW )=444.014 E(ELEC)=-20655.234 | | E(HARM)=0.000 E(CDIH)=21.190 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.627 E(kin)=8611.966 temperature=500.981 | | Etotal =-12278.592 grad(E)=35.919 E(BOND)=3243.681 E(ANGL)=2559.839 | | E(DIHE)=1820.966 E(IMPR)=187.240 E(VDW )=514.380 E(ELEC)=-20721.850 | | E(HARM)=0.000 E(CDIH)=21.241 E(NCS )=0.000 E(NOE )=95.910 | | 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)=68.128 E(kin)=39.330 temperature=2.288 | | Etotal =65.868 grad(E)=0.155 E(BOND)=75.360 E(ANGL)=49.157 | | E(DIHE)=10.872 E(IMPR)=5.749 E(VDW )=41.280 E(ELEC)=54.451 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3898.007 E(kin)=8581.072 temperature=499.184 | | Etotal =-12479.079 grad(E)=36.037 E(BOND)=3282.479 E(ANGL)=2589.376 | | E(DIHE)=1844.249 E(IMPR)=180.003 E(VDW )=640.812 E(ELEC)=-21133.568 | | E(HARM)=0.000 E(CDIH)=21.797 E(NCS )=0.000 E(NOE )=95.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=529.592 E(kin)=75.942 temperature=4.418 | | Etotal =499.338 grad(E)=0.568 E(BOND)=88.934 E(ANGL)=89.772 | | E(DIHE)=22.409 E(IMPR)=11.268 E(VDW )=251.657 E(ELEC)=629.873 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3514.429 E(kin)=8590.274 temperature=499.719 | | Etotal =-12104.703 grad(E)=36.200 E(BOND)=3342.275 E(ANGL)=2567.901 | | E(DIHE)=1834.686 E(IMPR)=176.203 E(VDW )=415.637 E(ELEC)=-20552.393 | | E(HARM)=0.000 E(CDIH)=20.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3571.454 E(kin)=8574.613 temperature=498.808 | | Etotal =-12146.068 grad(E)=35.991 E(BOND)=3230.774 E(ANGL)=2602.950 | | E(DIHE)=1836.188 E(IMPR)=189.778 E(VDW )=431.038 E(ELEC)=-20555.448 | | E(HARM)=0.000 E(CDIH)=24.511 E(NCS )=0.000 E(NOE )=94.144 | | 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)=72.439 E(kin)=47.505 temperature=2.763 | | Etotal =75.510 grad(E)=0.273 E(BOND)=76.370 E(ANGL)=39.140 | | E(DIHE)=15.419 E(IMPR)=11.299 E(VDW )=18.677 E(ELEC)=60.018 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3885.447 E(kin)=8580.824 temperature=499.170 | | Etotal =-12466.271 grad(E)=36.035 E(BOND)=3280.491 E(ANGL)=2589.899 | | E(DIHE)=1843.939 E(IMPR)=180.379 E(VDW )=632.744 E(ELEC)=-21111.333 | | E(HARM)=0.000 E(CDIH)=21.901 E(NCS )=0.000 E(NOE )=95.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=523.284 E(kin)=75.058 temperature=4.366 | | Etotal =494.034 grad(E)=0.559 E(BOND)=89.041 E(ANGL)=88.402 | | E(DIHE)=22.235 E(IMPR)=11.424 E(VDW )=250.072 E(ELEC)=627.678 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=9.676 | | 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 753481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3521.969 E(kin)=8566.496 temperature=498.336 | | Etotal =-12088.465 grad(E)=36.075 E(BOND)=3312.624 E(ANGL)=2658.277 | | E(DIHE)=1847.533 E(IMPR)=185.343 E(VDW )=565.259 E(ELEC)=-20769.588 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=99.397 | | 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)=-3491.396 E(kin)=8595.129 temperature=500.002 | | Etotal =-12086.525 grad(E)=36.036 E(BOND)=3247.156 E(ANGL)=2632.960 | | E(DIHE)=1842.410 E(IMPR)=189.867 E(VDW )=468.827 E(ELEC)=-20579.725 | | E(HARM)=0.000 E(CDIH)=20.778 E(NCS )=0.000 E(NOE )=91.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.345 E(kin)=43.211 temperature=2.514 | | Etotal =48.690 grad(E)=0.256 E(BOND)=54.752 E(ANGL)=38.194 | | E(DIHE)=9.186 E(IMPR)=9.861 E(VDW )=45.227 E(ELEC)=100.501 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3870.852 E(kin)=8581.354 temperature=499.200 | | Etotal =-12452.206 grad(E)=36.035 E(BOND)=3279.256 E(ANGL)=2591.493 | | E(DIHE)=1843.882 E(IMPR)=180.730 E(VDW )=626.673 E(ELEC)=-21091.644 | | E(HARM)=0.000 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=95.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=518.889 E(kin)=74.172 temperature=4.315 | | Etotal =490.164 grad(E)=0.551 E(BOND)=88.234 E(ANGL)=87.439 | | E(DIHE)=21.892 E(IMPR)=11.511 E(VDW )=247.496 E(ELEC)=624.373 | | E(HARM)=0.000 E(CDIH)=5.750 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 753591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3588.150 E(kin)=8567.703 temperature=498.406 | | Etotal =-12155.853 grad(E)=35.927 E(BOND)=3328.086 E(ANGL)=2576.328 | | E(DIHE)=1848.101 E(IMPR)=188.549 E(VDW )=609.715 E(ELEC)=-20827.466 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=105.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.328 E(kin)=8603.389 temperature=500.482 | | Etotal =-12181.717 grad(E)=35.928 E(BOND)=3223.462 E(ANGL)=2580.794 | | E(DIHE)=1834.992 E(IMPR)=183.197 E(VDW )=560.656 E(ELEC)=-20679.617 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=91.961 | | 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)=31.494 E(kin)=50.923 temperature=2.962 | | Etotal =53.290 grad(E)=0.254 E(BOND)=72.032 E(ANGL)=34.116 | | E(DIHE)=7.607 E(IMPR)=5.622 E(VDW )=25.430 E(ELEC)=63.301 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3860.405 E(kin)=8582.141 temperature=499.246 | | Etotal =-12442.546 grad(E)=36.031 E(BOND)=3277.264 E(ANGL)=2591.111 | | E(DIHE)=1843.565 E(IMPR)=180.818 E(VDW )=624.315 E(ELEC)=-21076.928 | | E(HARM)=0.000 E(CDIH)=21.894 E(NCS )=0.000 E(NOE )=95.415 | | 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 1400 steps ----------------------- | E(kin)+E(total)=512.457 E(kin)=73.582 temperature=4.280 | | Etotal =484.047 grad(E)=0.543 E(BOND)=88.316 E(ANGL)=86.128 | | E(DIHE)=21.609 E(IMPR)=11.362 E(VDW )=243.392 E(ELEC)=617.987 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=9.592 | | 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 753171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3645.365 E(kin)=8625.885 temperature=501.791 | | Etotal =-12271.251 grad(E)=35.517 E(BOND)=3269.300 E(ANGL)=2532.430 | | E(DIHE)=1835.724 E(IMPR)=175.989 E(VDW )=454.914 E(ELEC)=-20666.751 | | E(HARM)=0.000 E(CDIH)=25.967 E(NCS )=0.000 E(NOE )=101.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.815 E(kin)=8602.161 temperature=500.411 | | Etotal =-12188.976 grad(E)=35.885 E(BOND)=3226.200 E(ANGL)=2586.803 | | E(DIHE)=1833.722 E(IMPR)=182.336 E(VDW )=551.274 E(ELEC)=-20687.091 | | E(HARM)=0.000 E(CDIH)=22.196 E(NCS )=0.000 E(NOE )=95.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.417 E(kin)=51.936 temperature=3.021 | | Etotal =65.431 grad(E)=0.270 E(BOND)=67.769 E(ANGL)=41.016 | | E(DIHE)=6.727 E(IMPR)=8.767 E(VDW )=76.852 E(ELEC)=83.726 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3850.971 E(kin)=8582.831 temperature=499.286 | | Etotal =-12433.802 grad(E)=36.026 E(BOND)=3275.503 E(ANGL)=2590.963 | | E(DIHE)=1843.225 E(IMPR)=180.871 E(VDW )=621.796 E(ELEC)=-21063.486 | | E(HARM)=0.000 E(CDIH)=21.905 E(NCS )=0.000 E(NOE )=95.421 | | 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 1450 steps ----------------------- | E(kin)+E(total)=506.063 E(kin)=73.034 temperature=4.249 | | Etotal =478.027 grad(E)=0.537 E(BOND)=88.181 E(ANGL)=84.976 | | E(DIHE)=21.346 E(IMPR)=11.286 E(VDW )=239.954 E(ELEC)=611.588 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=9.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3654.223 E(kin)=8577.121 temperature=498.954 | | Etotal =-12231.344 grad(E)=35.790 E(BOND)=3258.053 E(ANGL)=2594.866 | | E(DIHE)=1821.492 E(IMPR)=183.922 E(VDW )=573.321 E(ELEC)=-20774.567 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=93.324 | | 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)=-3604.883 E(kin)=8596.671 temperature=500.092 | | Etotal =-12201.554 grad(E)=35.816 E(BOND)=3217.736 E(ANGL)=2583.275 | | E(DIHE)=1836.325 E(IMPR)=177.909 E(VDW )=525.099 E(ELEC)=-20651.671 | | E(HARM)=0.000 E(CDIH)=22.078 E(NCS )=0.000 E(NOE )=87.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.886 E(kin)=64.177 temperature=3.733 | | Etotal =82.311 grad(E)=0.185 E(BOND)=61.972 E(ANGL)=41.109 | | E(DIHE)=7.015 E(IMPR)=7.021 E(VDW )=40.388 E(ELEC)=114.437 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.180 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3842.768 E(kin)=8583.292 temperature=499.313 | | Etotal =-12426.060 grad(E)=36.019 E(BOND)=3273.577 E(ANGL)=2590.706 | | E(DIHE)=1842.995 E(IMPR)=180.772 E(VDW )=618.573 E(ELEC)=-21049.759 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=95.164 | | 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 1500 steps ----------------------- | E(kin)+E(total)=499.634 E(kin)=72.799 temperature=4.235 | | Etotal =472.077 grad(E)=0.530 E(BOND)=88.047 E(ANGL)=83.895 | | E(DIHE)=21.062 E(IMPR)=11.183 E(VDW )=236.674 E(ELEC)=606.196 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=9.512 | | 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 752424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3622.312 E(kin)=8696.276 temperature=505.886 | | Etotal =-12318.588 grad(E)=35.628 E(BOND)=3187.927 E(ANGL)=2529.645 | | E(DIHE)=1826.982 E(IMPR)=157.162 E(VDW )=534.501 E(ELEC)=-20661.476 | | E(HARM)=0.000 E(CDIH)=22.755 E(NCS )=0.000 E(NOE )=83.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3631.613 E(kin)=8593.433 temperature=499.903 | | Etotal =-12225.046 grad(E)=35.829 E(BOND)=3210.424 E(ANGL)=2551.910 | | E(DIHE)=1823.561 E(IMPR)=164.107 E(VDW )=529.453 E(ELEC)=-20620.136 | | E(HARM)=0.000 E(CDIH)=21.066 E(NCS )=0.000 E(NOE )=94.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.439 E(kin)=40.804 temperature=2.374 | | Etotal =41.159 grad(E)=0.141 E(BOND)=48.979 E(ANGL)=29.106 | | E(DIHE)=8.925 E(IMPR)=6.823 E(VDW )=38.988 E(ELEC)=60.603 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=6.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3835.957 E(kin)=8583.620 temperature=499.332 | | Etotal =-12419.576 grad(E)=36.013 E(BOND)=3271.540 E(ANGL)=2589.455 | | E(DIHE)=1842.368 E(IMPR)=180.234 E(VDW )=615.698 E(ELEC)=-21035.900 | | E(HARM)=0.000 E(CDIH)=21.883 E(NCS )=0.000 E(NOE )=95.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=492.937 E(kin)=72.011 temperature=4.189 | | Etotal =465.815 grad(E)=0.523 E(BOND)=87.773 E(ANGL)=82.980 | | E(DIHE)=21.063 E(IMPR)=11.454 E(VDW )=233.462 E(ELEC)=601.249 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3651.981 E(kin)=8570.959 temperature=498.596 | | Etotal =-12222.939 grad(E)=36.004 E(BOND)=3240.019 E(ANGL)=2533.724 | | E(DIHE)=1813.806 E(IMPR)=189.134 E(VDW )=491.219 E(ELEC)=-20598.097 | | E(HARM)=0.000 E(CDIH)=11.306 E(NCS )=0.000 E(NOE )=95.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.188 E(kin)=8597.172 temperature=500.121 | | Etotal =-12235.360 grad(E)=35.808 E(BOND)=3203.227 E(ANGL)=2533.270 | | E(DIHE)=1831.201 E(IMPR)=171.997 E(VDW )=505.269 E(ELEC)=-20592.295 | | E(HARM)=0.000 E(CDIH)=17.686 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 50 steps ----------------------- | E(kin)+E(total)=27.071 E(kin)=56.402 temperature=3.281 | | Etotal =58.322 grad(E)=0.227 E(BOND)=57.476 E(ANGL)=40.328 | | E(DIHE)=13.371 E(IMPR)=8.472 E(VDW )=30.817 E(ELEC)=45.296 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=10.676 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3829.776 E(kin)=8584.043 temperature=499.357 | | Etotal =-12413.819 grad(E)=36.007 E(BOND)=3269.405 E(ANGL)=2587.699 | | E(DIHE)=1842.019 E(IMPR)=179.977 E(VDW )=612.247 E(ELEC)=-21022.037 | | E(HARM)=0.000 E(CDIH)=21.752 E(NCS )=0.000 E(NOE )=95.118 | | 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 1600 steps ----------------------- | E(kin)+E(total)=486.416 E(kin)=71.614 temperature=4.166 | | Etotal =459.714 grad(E)=0.518 E(BOND)=87.794 E(ANGL)=82.564 | | E(DIHE)=20.956 E(IMPR)=11.463 E(VDW )=230.652 E(ELEC)=596.845 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=9.475 | | 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 752288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3674.757 E(kin)=8690.519 temperature=505.551 | | Etotal =-12365.276 grad(E)=35.530 E(BOND)=3188.287 E(ANGL)=2523.960 | | E(DIHE)=1824.673 E(IMPR)=172.792 E(VDW )=491.858 E(ELEC)=-20658.918 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=82.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.954 E(kin)=8599.845 temperature=500.276 | | Etotal =-12240.799 grad(E)=35.760 E(BOND)=3194.376 E(ANGL)=2555.748 | | E(DIHE)=1826.782 E(IMPR)=177.258 E(VDW )=499.640 E(ELEC)=-20607.054 | | E(HARM)=0.000 E(CDIH)=19.200 E(NCS )=0.000 E(NOE )=93.252 | | 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)=33.265 E(kin)=57.086 temperature=3.321 | | Etotal =62.693 grad(E)=0.160 E(BOND)=51.356 E(ANGL)=33.117 | | E(DIHE)=6.845 E(IMPR)=6.406 E(VDW )=23.705 E(ELEC)=44.531 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=11.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3824.054 E(kin)=8584.522 temperature=499.385 | | Etotal =-12408.576 grad(E)=35.999 E(BOND)=3267.132 E(ANGL)=2586.731 | | E(DIHE)=1841.558 E(IMPR)=179.895 E(VDW )=608.835 E(ELEC)=-21009.462 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=95.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=480.116 E(kin)=71.269 temperature=4.146 | | Etotal =453.797 grad(E)=0.513 E(BOND)=87.861 E(ANGL)=81.692 | | E(DIHE)=20.835 E(IMPR)=11.352 E(VDW )=227.986 E(ELEC)=592.073 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3518.362 E(kin)=8591.818 temperature=499.809 | | Etotal =-12110.180 grad(E)=36.061 E(BOND)=3211.098 E(ANGL)=2555.211 | | E(DIHE)=1829.265 E(IMPR)=172.609 E(VDW )=538.614 E(ELEC)=-20530.250 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=96.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3600.499 E(kin)=8574.304 temperature=498.790 | | Etotal =-12174.804 grad(E)=35.792 E(BOND)=3202.258 E(ANGL)=2539.822 | | E(DIHE)=1823.574 E(IMPR)=184.638 E(VDW )=517.830 E(ELEC)=-20560.101 | | E(HARM)=0.000 E(CDIH)=18.574 E(NCS )=0.000 E(NOE )=98.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.193 E(kin)=52.662 temperature=3.063 | | Etotal =100.580 grad(E)=0.204 E(BOND)=59.950 E(ANGL)=27.777 | | E(DIHE)=7.290 E(IMPR)=5.267 E(VDW )=31.279 E(ELEC)=64.553 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3817.479 E(kin)=8584.221 temperature=499.367 | | Etotal =-12401.701 grad(E)=35.993 E(BOND)=3265.224 E(ANGL)=2585.351 | | E(DIHE)=1841.029 E(IMPR)=180.034 E(VDW )=606.158 E(ELEC)=-20996.245 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=95.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=474.766 E(kin)=70.812 temperature=4.119 | | Etotal =449.146 grad(E)=0.507 E(BOND)=87.855 E(ANGL)=81.011 | | E(DIHE)=20.788 E(IMPR)=11.249 E(VDW )=225.198 E(ELEC)=588.325 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=9.555 | | 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 752986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3553.547 E(kin)=8567.032 temperature=498.367 | | Etotal =-12120.580 grad(E)=35.995 E(BOND)=3180.562 E(ANGL)=2597.854 | | E(DIHE)=1824.100 E(IMPR)=173.536 E(VDW )=585.971 E(ELEC)=-20589.800 | | E(HARM)=0.000 E(CDIH)=26.864 E(NCS )=0.000 E(NOE )=80.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3530.585 E(kin)=8598.151 temperature=500.178 | | Etotal =-12128.736 grad(E)=35.905 E(BOND)=3219.604 E(ANGL)=2573.707 | | E(DIHE)=1825.526 E(IMPR)=179.884 E(VDW )=482.435 E(ELEC)=-20521.792 | | E(HARM)=0.000 E(CDIH)=20.816 E(NCS )=0.000 E(NOE )=91.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.066 E(kin)=53.320 temperature=3.102 | | Etotal =59.082 grad(E)=0.140 E(BOND)=57.669 E(ANGL)=43.614 | | E(DIHE)=5.135 E(IMPR)=7.731 E(VDW )=42.011 E(ELEC)=54.851 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3809.282 E(kin)=8584.619 temperature=499.390 | | Etotal =-12393.902 grad(E)=35.991 E(BOND)=3263.920 E(ANGL)=2585.019 | | E(DIHE)=1840.586 E(IMPR)=180.030 E(VDW )=602.623 E(ELEC)=-20982.690 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=95.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=470.407 E(kin)=70.411 temperature=4.096 | | Etotal =445.125 grad(E)=0.501 E(BOND)=87.468 E(ANGL)=80.208 | | E(DIHE)=20.669 E(IMPR)=11.164 E(VDW )=223.026 E(ELEC)=585.296 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=9.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3526.020 E(kin)=8634.895 temperature=502.315 | | Etotal =-12160.915 grad(E)=35.618 E(BOND)=3153.126 E(ANGL)=2628.384 | | E(DIHE)=1815.488 E(IMPR)=189.744 E(VDW )=545.595 E(ELEC)=-20600.129 | | E(HARM)=0.000 E(CDIH)=18.883 E(NCS )=0.000 E(NOE )=87.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.012 E(kin)=8592.589 temperature=499.854 | | Etotal =-12147.600 grad(E)=35.846 E(BOND)=3224.144 E(ANGL)=2593.858 | | E(DIHE)=1811.768 E(IMPR)=187.380 E(VDW )=587.272 E(ELEC)=-20660.316 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=87.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.161 E(kin)=50.214 temperature=2.921 | | Etotal =51.328 grad(E)=0.178 E(BOND)=61.425 E(ANGL)=37.842 | | E(DIHE)=7.911 E(IMPR)=7.186 E(VDW )=25.099 E(ELEC)=45.005 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=6.610 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3802.219 E(kin)=8584.841 temperature=499.403 | | Etotal =-12387.060 grad(E)=35.987 E(BOND)=3262.815 E(ANGL)=2585.264 | | E(DIHE)=1839.785 E(IMPR)=180.234 E(VDW )=602.197 E(ELEC)=-20973.735 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=94.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=465.719 E(kin)=69.941 temperature=4.069 | | Etotal =440.845 grad(E)=0.495 E(BOND)=87.096 E(ANGL)=79.351 | | E(DIHE)=20.964 E(IMPR)=11.138 E(VDW )=219.960 E(ELEC)=579.585 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=9.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3572.859 E(kin)=8653.839 temperature=503.417 | | Etotal =-12226.698 grad(E)=36.083 E(BOND)=3135.483 E(ANGL)=2565.394 | | E(DIHE)=1838.678 E(IMPR)=168.241 E(VDW )=582.971 E(ELEC)=-20625.395 | | E(HARM)=0.000 E(CDIH)=19.580 E(NCS )=0.000 E(NOE )=88.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3517.637 E(kin)=8603.535 temperature=500.491 | | Etotal =-12121.173 grad(E)=35.894 E(BOND)=3211.385 E(ANGL)=2590.040 | | E(DIHE)=1824.197 E(IMPR)=187.082 E(VDW )=573.360 E(ELEC)=-20623.393 | | E(HARM)=0.000 E(CDIH)=23.948 E(NCS )=0.000 E(NOE )=92.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.495 E(kin)=44.660 temperature=2.598 | | Etotal =56.040 grad(E)=0.289 E(BOND)=42.799 E(ANGL)=33.527 | | E(DIHE)=10.230 E(IMPR)=11.681 E(VDW )=11.467 E(ELEC)=41.172 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3794.528 E(kin)=8585.346 temperature=499.433 | | Etotal =-12379.874 grad(E)=35.984 E(BOND)=3261.425 E(ANGL)=2585.393 | | E(DIHE)=1839.364 E(IMPR)=180.419 E(VDW )=601.417 E(ELEC)=-20964.266 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=94.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=461.710 E(kin)=69.445 temperature=4.040 | | Etotal =437.076 grad(E)=0.491 E(BOND)=86.601 E(ANGL)=78.469 | | E(DIHE)=20.901 E(IMPR)=11.209 E(VDW )=217.026 E(ELEC)=574.554 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3510.326 E(kin)=8614.074 temperature=501.104 | | Etotal =-12124.400 grad(E)=35.851 E(BOND)=3168.341 E(ANGL)=2548.659 | | E(DIHE)=1845.817 E(IMPR)=191.014 E(VDW )=473.192 E(ELEC)=-20446.921 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=81.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.532 E(kin)=8586.093 temperature=499.476 | | Etotal =-12182.625 grad(E)=35.759 E(BOND)=3188.378 E(ANGL)=2563.218 | | E(DIHE)=1846.483 E(IMPR)=193.234 E(VDW )=538.851 E(ELEC)=-20629.289 | | E(HARM)=0.000 E(CDIH)=19.637 E(NCS )=0.000 E(NOE )=96.863 | | 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)=56.614 E(kin)=54.908 temperature=3.194 | | Etotal =78.539 grad(E)=0.142 E(BOND)=56.342 E(ANGL)=40.656 | | E(DIHE)=7.517 E(IMPR)=8.119 E(VDW )=42.552 E(ELEC)=88.000 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=6.401 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3789.317 E(kin)=8585.366 temperature=499.434 | | Etotal =-12374.683 grad(E)=35.978 E(BOND)=3259.503 E(ANGL)=2584.810 | | E(DIHE)=1839.551 E(IMPR)=180.756 E(VDW )=599.771 E(ELEC)=-20955.451 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=94.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=456.787 E(kin)=69.102 temperature=4.020 | | Etotal =432.628 grad(E)=0.487 E(BOND)=86.733 E(ANGL)=77.791 | | E(DIHE)=20.691 E(IMPR)=11.326 E(VDW )=214.497 E(ELEC)=569.653 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3619.016 E(kin)=8641.586 temperature=502.704 | | Etotal =-12260.601 grad(E)=35.706 E(BOND)=3098.926 E(ANGL)=2565.246 | | E(DIHE)=1803.633 E(IMPR)=186.821 E(VDW )=510.296 E(ELEC)=-20543.533 | | E(HARM)=0.000 E(CDIH)=24.838 E(NCS )=0.000 E(NOE )=93.172 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3557.840 E(kin)=8607.977 temperature=500.749 | | Etotal =-12165.817 grad(E)=35.746 E(BOND)=3195.986 E(ANGL)=2526.804 | | E(DIHE)=1835.817 E(IMPR)=178.619 E(VDW )=476.449 E(ELEC)=-20484.832 | | E(HARM)=0.000 E(CDIH)=18.873 E(NCS )=0.000 E(NOE )=86.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.171 E(kin)=36.582 temperature=2.128 | | Etotal =52.977 grad(E)=0.114 E(BOND)=50.186 E(ANGL)=49.410 | | E(DIHE)=16.334 E(IMPR)=6.451 E(VDW )=16.847 E(ELEC)=36.501 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3783.382 E(kin)=8585.945 temperature=499.468 | | Etotal =-12369.327 grad(E)=35.972 E(BOND)=3257.874 E(ANGL)=2583.322 | | E(DIHE)=1839.456 E(IMPR)=180.701 E(VDW )=596.609 E(ELEC)=-20943.384 | | E(HARM)=0.000 E(CDIH)=21.489 E(NCS )=0.000 E(NOE )=94.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=452.414 E(kin)=68.555 temperature=3.988 | | Etotal =428.404 grad(E)=0.482 E(BOND)=86.574 E(ANGL)=77.736 | | E(DIHE)=20.600 E(IMPR)=11.232 E(VDW )=212.641 E(ELEC)=567.232 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=9.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3573.973 E(kin)=8535.493 temperature=496.533 | | Etotal =-12109.466 grad(E)=36.002 E(BOND)=3188.107 E(ANGL)=2610.843 | | E(DIHE)=1859.905 E(IMPR)=204.409 E(VDW )=602.406 E(ELEC)=-20673.972 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=82.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.804 E(kin)=8588.007 temperature=499.588 | | Etotal =-12194.812 grad(E)=35.768 E(BOND)=3186.880 E(ANGL)=2552.212 | | E(DIHE)=1839.737 E(IMPR)=190.212 E(VDW )=562.439 E(ELEC)=-20635.813 | | E(HARM)=0.000 E(CDIH)=19.869 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 50 steps ----------------------- | E(kin)+E(total)=24.334 E(kin)=40.789 temperature=2.373 | | Etotal =47.473 grad(E)=0.208 E(BOND)=64.066 E(ANGL)=43.866 | | E(DIHE)=14.157 E(IMPR)=5.930 E(VDW )=43.600 E(ELEC)=53.204 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=4.975 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3778.968 E(kin)=8585.997 temperature=499.471 | | Etotal =-12364.965 grad(E)=35.967 E(BOND)=3256.099 E(ANGL)=2582.545 | | E(DIHE)=1839.463 E(IMPR)=180.939 E(VDW )=595.755 E(ELEC)=-20935.694 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=94.481 | | 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 2000 steps ----------------------- | E(kin)+E(total)=447.590 E(kin)=68.000 temperature=3.956 | | Etotal =423.958 grad(E)=0.478 E(BOND)=86.794 E(ANGL)=77.224 | | E(DIHE)=20.463 E(IMPR)=11.229 E(VDW )=210.147 E(ELEC)=562.214 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=9.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5767 SELRPN: 0 atoms have been selected out of 5767 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00672 0.04204 0.04246 ang. mom. [amu A/ps] :-418178.26836 120746.55284 -40748.57758 kin. ener. [Kcal/mol] : 1.24578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/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 14845 exclusions, 5043 interactions(1-4) and 9802 GB exclusions NBONDS: found 751113 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)=-530.183 E(kin)=8680.352 temperature=504.959 | | Etotal =-9210.535 grad(E)=46.117 E(BOND)=4700.536 E(ANGL)=2675.644 | | E(DIHE)=3099.841 E(IMPR)=286.173 E(VDW )=602.406 E(ELEC)=-20673.972 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=82.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2233.003 E(kin)=8675.281 temperature=504.664 | | Etotal =-10908.284 grad(E)=39.618 E(BOND)=3307.399 E(ANGL)=2551.998 | | E(DIHE)=2926.463 E(IMPR)=219.308 E(VDW )=483.845 E(ELEC)=-20523.191 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=113.683 | | 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)=-1869.384 E(kin)=8791.375 temperature=511.418 | | Etotal =-10660.759 grad(E)=40.194 E(BOND)=3415.273 E(ANGL)=2560.016 | | E(DIHE)=2964.214 E(IMPR)=237.458 E(VDW )=594.670 E(ELEC)=-20556.010 | | E(HARM)=0.000 E(CDIH)=24.923 E(NCS )=0.000 E(NOE )=98.697 | | 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)=379.828 E(kin)=303.682 temperature=17.666 | | Etotal =211.333 grad(E)=1.157 E(BOND)=158.553 E(ANGL)=83.094 | | E(DIHE)=42.035 E(IMPR)=13.385 E(VDW )=32.476 E(ELEC)=58.750 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=9.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2358.902 E(kin)=8626.419 temperature=501.822 | | Etotal =-10985.321 grad(E)=39.379 E(BOND)=3277.965 E(ANGL)=2433.731 | | E(DIHE)=2910.428 E(IMPR)=202.349 E(VDW )=453.526 E(ELEC)=-20405.295 | | E(HARM)=0.000 E(CDIH)=26.848 E(NCS )=0.000 E(NOE )=115.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.016 E(kin)=8610.181 temperature=500.877 | | Etotal =-10934.198 grad(E)=39.592 E(BOND)=3312.944 E(ANGL)=2474.788 | | E(DIHE)=2925.886 E(IMPR)=215.752 E(VDW )=435.447 E(ELEC)=-20429.014 | | E(HARM)=0.000 E(CDIH)=23.796 E(NCS )=0.000 E(NOE )=106.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.959 E(kin)=70.461 temperature=4.099 | | Etotal =66.129 grad(E)=0.256 E(BOND)=70.842 E(ANGL)=49.991 | | E(DIHE)=10.336 E(IMPR)=6.052 E(VDW )=18.153 E(ELEC)=44.193 | | E(HARM)=0.000 E(CDIH)=6.294 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2096.700 E(kin)=8700.778 temperature=506.148 | | Etotal =-10797.478 grad(E)=39.893 E(BOND)=3364.109 E(ANGL)=2517.402 | | E(DIHE)=2945.050 E(IMPR)=226.605 E(VDW )=515.059 E(ELEC)=-20492.512 | | E(HARM)=0.000 E(CDIH)=24.360 E(NCS )=0.000 E(NOE )=102.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=352.418 E(kin)=238.331 temperature=13.864 | | Etotal =207.869 grad(E)=0.890 E(BOND)=133.029 E(ANGL)=80.733 | | E(DIHE)=36.113 E(IMPR)=15.023 E(VDW )=83.845 E(ELEC)=82.063 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=8.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2241.069 E(kin)=8586.916 temperature=499.524 | | Etotal =-10827.985 grad(E)=39.731 E(BOND)=3311.954 E(ANGL)=2510.786 | | E(DIHE)=2900.885 E(IMPR)=221.242 E(VDW )=526.204 E(ELEC)=-20436.527 | | E(HARM)=0.000 E(CDIH)=27.381 E(NCS )=0.000 E(NOE )=110.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2298.031 E(kin)=8581.282 temperature=499.196 | | Etotal =-10879.313 grad(E)=39.558 E(BOND)=3305.219 E(ANGL)=2532.354 | | E(DIHE)=2893.677 E(IMPR)=219.247 E(VDW )=521.296 E(ELEC)=-20484.164 | | E(HARM)=0.000 E(CDIH)=24.982 E(NCS )=0.000 E(NOE )=108.075 | | 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)=42.827 E(kin)=79.598 temperature=4.630 | | Etotal =87.946 grad(E)=0.465 E(BOND)=65.672 E(ANGL)=47.147 | | E(DIHE)=17.150 E(IMPR)=11.081 E(VDW )=35.416 E(ELEC)=38.262 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=11.086 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2163.811 E(kin)=8660.946 temperature=503.831 | | Etotal =-10824.756 grad(E)=39.781 E(BOND)=3344.479 E(ANGL)=2522.386 | | E(DIHE)=2927.926 E(IMPR)=224.152 E(VDW )=517.138 E(ELEC)=-20489.729 | | E(HARM)=0.000 E(CDIH)=24.567 E(NCS )=0.000 E(NOE )=104.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=304.003 E(kin)=207.733 temperature=12.084 | | Etotal =181.308 grad(E)=0.791 E(BOND)=118.347 E(ANGL)=71.665 | | E(DIHE)=39.420 E(IMPR)=14.262 E(VDW )=71.508 E(ELEC)=70.661 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2219.277 E(kin)=8640.582 temperature=502.646 | | Etotal =-10859.859 grad(E)=39.226 E(BOND)=3309.250 E(ANGL)=2492.418 | | E(DIHE)=2891.922 E(IMPR)=228.217 E(VDW )=598.828 E(ELEC)=-20519.452 | | E(HARM)=0.000 E(CDIH)=34.934 E(NCS )=0.000 E(NOE )=104.025 | | 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)=-2236.525 E(kin)=8592.094 temperature=499.825 | | Etotal =-10828.619 grad(E)=39.470 E(BOND)=3306.116 E(ANGL)=2544.863 | | E(DIHE)=2913.469 E(IMPR)=223.249 E(VDW )=598.939 E(ELEC)=-20551.151 | | E(HARM)=0.000 E(CDIH)=24.865 E(NCS )=0.000 E(NOE )=111.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.376 E(kin)=58.743 temperature=3.417 | | Etotal =57.102 grad(E)=0.246 E(BOND)=50.458 E(ANGL)=44.106 | | E(DIHE)=11.338 E(IMPR)=4.039 E(VDW )=19.531 E(ELEC)=36.368 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=8.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2181.989 E(kin)=8643.733 temperature=502.829 | | Etotal =-10825.722 grad(E)=39.703 E(BOND)=3334.888 E(ANGL)=2528.005 | | E(DIHE)=2924.312 E(IMPR)=223.927 E(VDW )=537.588 E(ELEC)=-20505.085 | | E(HARM)=0.000 E(CDIH)=24.642 E(NCS )=0.000 E(NOE )=106.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.262 E(kin)=184.706 temperature=10.745 | | Etotal =159.601 grad(E)=0.709 E(BOND)=106.850 E(ANGL)=66.580 | | E(DIHE)=35.168 E(IMPR)=12.522 E(VDW )=72.008 E(ELEC)=69.158 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=10.064 | | 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] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.04504 -0.01402 -0.01703 ang. mom. [amu A/ps] :-108155.31200 -51394.10335 49999.58179 kin. ener. [Kcal/mol] : 0.86686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2616.051 E(kin)=8157.858 temperature=474.565 | | Etotal =-10773.909 grad(E)=38.540 E(BOND)=3235.193 E(ANGL)=2561.137 | | E(DIHE)=2891.922 E(IMPR)=319.504 E(VDW )=598.828 E(ELEC)=-20519.452 | | E(HARM)=0.000 E(CDIH)=34.934 E(NCS )=0.000 E(NOE )=104.025 | | 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 752292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3092.897 E(kin)=8177.516 temperature=475.708 | | Etotal =-11270.413 grad(E)=36.619 E(BOND)=2895.042 E(ANGL)=2366.022 | | E(DIHE)=2879.024 E(IMPR)=254.320 E(VDW )=563.566 E(ELEC)=-20344.193 | | E(HARM)=0.000 E(CDIH)=23.148 E(NCS )=0.000 E(NOE )=92.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.299 E(kin)=8220.790 temperature=478.225 | | Etotal =-11241.089 grad(E)=36.644 E(BOND)=2920.740 E(ANGL)=2416.513 | | E(DIHE)=2889.424 E(IMPR)=278.440 E(VDW )=599.370 E(ELEC)=-20469.313 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=103.064 | | 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)=118.744 E(kin)=100.956 temperature=5.873 | | Etotal =69.480 grad(E)=0.335 E(BOND)=64.243 E(ANGL)=44.760 | | E(DIHE)=9.742 E(IMPR)=16.027 E(VDW )=17.149 E(ELEC)=48.608 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=6.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3124.438 E(kin)=8247.489 temperature=479.779 | | Etotal =-11371.926 grad(E)=36.539 E(BOND)=2886.637 E(ANGL)=2323.407 | | E(DIHE)=2906.919 E(IMPR)=236.199 E(VDW )=515.308 E(ELEC)=-20372.472 | | E(HARM)=0.000 E(CDIH)=23.456 E(NCS )=0.000 E(NOE )=108.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3079.963 E(kin)=8171.494 temperature=475.358 | | Etotal =-11251.457 grad(E)=36.463 E(BOND)=2888.076 E(ANGL)=2364.030 | | E(DIHE)=2900.504 E(IMPR)=252.963 E(VDW )=548.640 E(ELEC)=-20331.955 | | E(HARM)=0.000 E(CDIH)=21.459 E(NCS )=0.000 E(NOE )=104.827 | | 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)=17.821 E(kin)=53.020 temperature=3.084 | | Etotal =55.685 grad(E)=0.185 E(BOND)=47.800 E(ANGL)=23.595 | | E(DIHE)=13.853 E(IMPR)=12.151 E(VDW )=18.742 E(ELEC)=39.075 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.164 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3050.131 E(kin)=8196.142 temperature=476.792 | | Etotal =-11246.273 grad(E)=36.554 E(BOND)=2904.408 E(ANGL)=2390.271 | | E(DIHE)=2894.964 E(IMPR)=265.701 E(VDW )=574.005 E(ELEC)=-20400.634 | | E(HARM)=0.000 E(CDIH)=21.066 E(NCS )=0.000 E(NOE )=103.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.993 E(kin)=84.316 temperature=4.905 | | Etotal =63.174 grad(E)=0.285 E(BOND)=58.930 E(ANGL)=44.370 | | E(DIHE)=13.195 E(IMPR)=19.092 E(VDW )=31.082 E(ELEC)=81.618 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3084.710 E(kin)=8204.444 temperature=477.275 | | Etotal =-11289.154 grad(E)=36.349 E(BOND)=2859.400 E(ANGL)=2405.776 | | E(DIHE)=2923.164 E(IMPR)=262.167 E(VDW )=486.950 E(ELEC)=-20348.810 | | E(HARM)=0.000 E(CDIH)=13.231 E(NCS )=0.000 E(NOE )=108.968 | | 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)=-3122.516 E(kin)=8159.100 temperature=474.637 | | Etotal =-11281.616 grad(E)=36.445 E(BOND)=2889.258 E(ANGL)=2366.004 | | E(DIHE)=2914.042 E(IMPR)=253.227 E(VDW )=502.189 E(ELEC)=-20335.923 | | E(HARM)=0.000 E(CDIH)=22.424 E(NCS )=0.000 E(NOE )=107.162 | | 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)=22.003 E(kin)=43.110 temperature=2.508 | | Etotal =45.896 grad(E)=0.179 E(BOND)=42.364 E(ANGL)=35.625 | | E(DIHE)=13.769 E(IMPR)=8.976 E(VDW )=22.806 E(ELEC)=30.556 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=7.266 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3074.259 E(kin)=8183.795 temperature=476.073 | | Etotal =-11258.054 grad(E)=36.517 E(BOND)=2899.358 E(ANGL)=2382.182 | | E(DIHE)=2901.323 E(IMPR)=261.543 E(VDW )=550.067 E(ELEC)=-20379.064 | | E(HARM)=0.000 E(CDIH)=21.518 E(NCS )=0.000 E(NOE )=105.018 | | 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 150 steps ----------------------- | E(kin)+E(total)=82.006 E(kin)=75.258 temperature=4.378 | | Etotal =60.336 grad(E)=0.260 E(BOND)=54.446 E(ANGL)=43.202 | | E(DIHE)=16.129 E(IMPR)=17.448 E(VDW )=44.312 E(ELEC)=75.385 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3107.394 E(kin)=8158.580 temperature=474.607 | | Etotal =-11265.974 grad(E)=36.809 E(BOND)=2925.297 E(ANGL)=2348.134 | | E(DIHE)=2948.635 E(IMPR)=252.305 E(VDW )=584.941 E(ELEC)=-20441.994 | | E(HARM)=0.000 E(CDIH)=19.994 E(NCS )=0.000 E(NOE )=96.714 | | 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)=-3116.805 E(kin)=8168.347 temperature=475.175 | | Etotal =-11285.153 grad(E)=36.432 E(BOND)=2889.680 E(ANGL)=2379.582 | | E(DIHE)=2925.255 E(IMPR)=258.892 E(VDW )=528.442 E(ELEC)=-20382.778 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=96.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.824 E(kin)=36.573 temperature=2.128 | | Etotal =36.419 grad(E)=0.186 E(BOND)=42.642 E(ANGL)=33.459 | | E(DIHE)=10.847 E(IMPR)=9.825 E(VDW )=28.645 E(ELEC)=33.115 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3084.896 E(kin)=8179.933 temperature=475.849 | | Etotal =-11264.829 grad(E)=36.496 E(BOND)=2896.938 E(ANGL)=2381.532 | | E(DIHE)=2907.306 E(IMPR)=260.881 E(VDW )=544.660 E(ELEC)=-20379.992 | | E(HARM)=0.000 E(CDIH)=21.009 E(NCS )=0.000 E(NOE )=102.837 | | 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 200 steps ----------------------- | E(kin)+E(total)=73.694 E(kin)=68.022 temperature=3.957 | | Etotal =56.565 grad(E)=0.246 E(BOND)=51.918 E(ANGL)=40.999 | | E(DIHE)=18.218 E(IMPR)=15.931 E(VDW )=42.017 E(ELEC)=67.371 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=7.951 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00493 0.02099 0.03733 ang. mom. [amu A/ps] : 95400.81448 361121.55087-335518.81678 kin. ener. [Kcal/mol] : 0.64039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3380.636 E(kin)=7781.867 temperature=452.692 | | Etotal =-11162.502 grad(E)=36.290 E(BOND)=2864.388 E(ANGL)=2411.593 | | E(DIHE)=2948.635 E(IMPR)=353.227 E(VDW )=584.941 E(ELEC)=-20441.994 | | E(HARM)=0.000 E(CDIH)=19.994 E(NCS )=0.000 E(NOE )=96.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3940.234 E(kin)=7700.970 temperature=447.986 | | Etotal =-11641.204 grad(E)=34.793 E(BOND)=2639.793 E(ANGL)=2269.591 | | E(DIHE)=2906.579 E(IMPR)=297.874 E(VDW )=518.427 E(ELEC)=-20405.755 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=110.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3800.491 E(kin)=7800.156 temperature=453.756 | | Etotal =-11600.648 grad(E)=34.665 E(BOND)=2683.291 E(ANGL)=2241.100 | | E(DIHE)=2918.698 E(IMPR)=300.271 E(VDW )=506.109 E(ELEC)=-20366.269 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=97.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.357 E(kin)=90.964 temperature=5.292 | | Etotal =86.695 grad(E)=0.387 E(BOND)=45.202 E(ANGL)=52.437 | | E(DIHE)=13.658 E(IMPR)=14.343 E(VDW )=18.695 E(ELEC)=38.433 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3923.571 E(kin)=7645.638 temperature=444.767 | | Etotal =-11569.209 grad(E)=34.718 E(BOND)=2654.995 E(ANGL)=2246.469 | | E(DIHE)=2927.939 E(IMPR)=277.025 E(VDW )=497.142 E(ELEC)=-20287.190 | | E(HARM)=0.000 E(CDIH)=16.568 E(NCS )=0.000 E(NOE )=97.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3953.482 E(kin)=7732.481 temperature=449.819 | | Etotal =-11685.964 grad(E)=34.503 E(BOND)=2664.003 E(ANGL)=2203.193 | | E(DIHE)=2914.144 E(IMPR)=281.346 E(VDW )=504.633 E(ELEC)=-20371.738 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=98.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.473 E(kin)=57.039 temperature=3.318 | | Etotal =62.133 grad(E)=0.398 E(BOND)=37.778 E(ANGL)=40.642 | | E(DIHE)=10.435 E(IMPR)=13.060 E(VDW )=28.635 E(ELEC)=73.479 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.099 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3876.987 E(kin)=7766.319 temperature=451.788 | | Etotal =-11643.306 grad(E)=34.584 E(BOND)=2673.647 E(ANGL)=2222.146 | | E(DIHE)=2916.421 E(IMPR)=290.808 E(VDW )=505.371 E(ELEC)=-20369.003 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=98.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.296 E(kin)=83.120 temperature=4.835 | | Etotal =86.648 grad(E)=0.401 E(BOND)=42.758 E(ANGL)=50.596 | | E(DIHE)=12.365 E(IMPR)=16.664 E(VDW )=24.193 E(ELEC)=58.699 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4053.767 E(kin)=7809.904 temperature=454.323 | | Etotal =-11863.672 grad(E)=33.794 E(BOND)=2546.885 E(ANGL)=2233.198 | | E(DIHE)=2877.762 E(IMPR)=267.131 E(VDW )=549.121 E(ELEC)=-20448.162 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=96.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3947.507 E(kin)=7754.378 temperature=451.093 | | Etotal =-11701.885 grad(E)=34.504 E(BOND)=2661.741 E(ANGL)=2210.444 | | E(DIHE)=2892.691 E(IMPR)=278.571 E(VDW )=458.212 E(ELEC)=-20321.420 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=101.757 | | 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)=48.126 E(kin)=61.959 temperature=3.604 | | Etotal =87.326 grad(E)=0.478 E(BOND)=48.179 E(ANGL)=45.887 | | E(DIHE)=14.231 E(IMPR)=9.226 E(VDW )=57.714 E(ELEC)=70.459 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=7.978 | | 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)=-3900.493 E(kin)=7762.339 temperature=451.556 | | Etotal =-11662.832 grad(E)=34.557 E(BOND)=2669.678 E(ANGL)=2218.246 | | E(DIHE)=2908.511 E(IMPR)=286.729 E(VDW )=489.652 E(ELEC)=-20353.142 | | E(HARM)=0.000 E(CDIH)=18.108 E(NCS )=0.000 E(NOE )=99.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.598 E(kin)=76.924 temperature=4.475 | | Etotal =91.158 grad(E)=0.430 E(BOND)=44.989 E(ANGL)=49.386 | | E(DIHE)=17.163 E(IMPR)=15.709 E(VDW )=44.662 E(ELEC)=66.746 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=6.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4008.433 E(kin)=7777.443 temperature=452.435 | | Etotal =-11785.876 grad(E)=34.036 E(BOND)=2642.043 E(ANGL)=2207.180 | | E(DIHE)=2879.641 E(IMPR)=303.973 E(VDW )=542.248 E(ELEC)=-20479.852 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=100.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4047.813 E(kin)=7729.380 temperature=449.639 | | Etotal =-11777.192 grad(E)=34.376 E(BOND)=2651.686 E(ANGL)=2224.849 | | E(DIHE)=2871.549 E(IMPR)=287.228 E(VDW )=595.009 E(ELEC)=-20525.346 | | E(HARM)=0.000 E(CDIH)=18.011 E(NCS )=0.000 E(NOE )=99.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.330 E(kin)=43.120 temperature=2.508 | | Etotal =50.394 grad(E)=0.315 E(BOND)=27.527 E(ANGL)=52.505 | | E(DIHE)=10.820 E(IMPR)=10.548 E(VDW )=36.188 E(ELEC)=49.325 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=11.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3937.323 E(kin)=7754.099 temperature=451.077 | | Etotal =-11691.422 grad(E)=34.512 E(BOND)=2665.180 E(ANGL)=2219.897 | | E(DIHE)=2899.270 E(IMPR)=286.854 E(VDW )=515.991 E(ELEC)=-20396.193 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=99.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.856 E(kin)=71.459 temperature=4.157 | | Etotal =96.537 grad(E)=0.412 E(BOND)=42.050 E(ANGL)=50.265 | | E(DIHE)=22.503 E(IMPR)=14.593 E(VDW )=62.488 E(ELEC)=97.518 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=8.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.07696 -0.00205 -0.00935 ang. mom. [amu A/ps] :-100378.68191 -55936.32064 169410.11532 kin. ener. [Kcal/mol] : 2.07258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4306.746 E(kin)=7347.544 temperature=427.426 | | Etotal =-11654.289 grad(E)=33.679 E(BOND)=2592.449 E(ANGL)=2266.772 | | E(DIHE)=2879.641 E(IMPR)=425.562 E(VDW )=542.248 E(ELEC)=-20479.852 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=100.625 | | 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 749707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4940.392 E(kin)=7306.378 temperature=425.032 | | Etotal =-12246.770 grad(E)=32.748 E(BOND)=2511.079 E(ANGL)=2066.489 | | E(DIHE)=2870.530 E(IMPR)=311.781 E(VDW )=578.040 E(ELEC)=-20699.476 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=102.357 | | 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)=-4659.519 E(kin)=7382.204 temperature=429.443 | | Etotal =-12041.723 grad(E)=32.986 E(BOND)=2533.951 E(ANGL)=2083.857 | | E(DIHE)=2876.451 E(IMPR)=326.067 E(VDW )=558.949 E(ELEC)=-20535.748 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=97.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.257 E(kin)=42.382 temperature=2.465 | | Etotal =169.722 grad(E)=0.254 E(BOND)=52.310 E(ANGL)=65.214 | | E(DIHE)=11.292 E(IMPR)=26.382 E(VDW )=29.885 E(ELEC)=104.656 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=11.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4900.298 E(kin)=7313.240 temperature=425.431 | | Etotal =-12213.538 grad(E)=32.384 E(BOND)=2480.947 E(ANGL)=2050.082 | | E(DIHE)=2894.371 E(IMPR)=311.546 E(VDW )=626.723 E(ELEC)=-20693.409 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=105.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4912.338 E(kin)=7299.801 temperature=424.649 | | Etotal =-12212.139 grad(E)=32.745 E(BOND)=2513.525 E(ANGL)=2043.192 | | E(DIHE)=2888.859 E(IMPR)=300.259 E(VDW )=628.224 E(ELEC)=-20708.663 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=109.195 | | 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)=28.745 E(kin)=29.650 temperature=1.725 | | Etotal =38.845 grad(E)=0.166 E(BOND)=35.589 E(ANGL)=25.968 | | E(DIHE)=14.025 E(IMPR)=9.729 E(VDW )=19.796 E(ELEC)=26.198 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4785.929 E(kin)=7341.002 temperature=427.046 | | Etotal =-12126.931 grad(E)=32.865 E(BOND)=2523.738 E(ANGL)=2063.524 | | E(DIHE)=2882.655 E(IMPR)=313.163 E(VDW )=593.587 E(ELEC)=-20622.205 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=103.206 | | 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)=182.165 E(kin)=55.093 temperature=3.205 | | Etotal =149.725 grad(E)=0.246 E(BOND)=45.888 E(ANGL)=53.638 | | E(DIHE)=14.163 E(IMPR)=23.703 E(VDW )=42.921 E(ELEC)=115.302 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=10.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4874.141 E(kin)=7356.170 temperature=427.928 | | Etotal =-12230.310 grad(E)=32.485 E(BOND)=2445.822 E(ANGL)=2059.335 | | E(DIHE)=2903.705 E(IMPR)=324.485 E(VDW )=593.530 E(ELEC)=-20662.157 | | E(HARM)=0.000 E(CDIH)=17.942 E(NCS )=0.000 E(NOE )=87.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4838.451 E(kin)=7303.704 temperature=424.876 | | Etotal =-12142.155 grad(E)=32.863 E(BOND)=2530.107 E(ANGL)=2060.335 | | E(DIHE)=2914.329 E(IMPR)=315.288 E(VDW )=575.408 E(ELEC)=-20648.781 | | E(HARM)=0.000 E(CDIH)=16.296 E(NCS )=0.000 E(NOE )=94.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.901 E(kin)=47.570 temperature=2.767 | | Etotal =56.727 grad(E)=0.262 E(BOND)=42.830 E(ANGL)=27.798 | | E(DIHE)=13.567 E(IMPR)=12.158 E(VDW )=28.813 E(ELEC)=51.676 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=5.742 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4803.436 E(kin)=7328.570 temperature=426.323 | | Etotal =-12132.006 grad(E)=32.865 E(BOND)=2525.861 E(ANGL)=2062.461 | | E(DIHE)=2893.213 E(IMPR)=313.871 E(VDW )=587.527 E(ELEC)=-20631.064 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=100.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.363 E(kin)=55.560 temperature=3.232 | | Etotal =126.765 grad(E)=0.252 E(BOND)=44.992 E(ANGL)=46.668 | | E(DIHE)=20.445 E(IMPR)=20.611 E(VDW )=39.728 E(ELEC)=99.550 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=10.240 | | 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 750118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4864.767 E(kin)=7279.834 temperature=423.488 | | Etotal =-12144.602 grad(E)=32.598 E(BOND)=2448.933 E(ANGL)=2128.130 | | E(DIHE)=2901.284 E(IMPR)=287.641 E(VDW )=501.169 E(ELEC)=-20543.078 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=115.886 | | 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)=-4870.706 E(kin)=7302.739 temperature=424.820 | | Etotal =-12173.445 grad(E)=32.809 E(BOND)=2519.409 E(ANGL)=2071.184 | | E(DIHE)=2905.365 E(IMPR)=299.730 E(VDW )=542.958 E(ELEC)=-20631.638 | | E(HARM)=0.000 E(CDIH)=16.853 E(NCS )=0.000 E(NOE )=102.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.463 E(kin)=39.374 temperature=2.290 | | Etotal =42.723 grad(E)=0.151 E(BOND)=28.989 E(ANGL)=35.357 | | E(DIHE)=7.517 E(IMPR)=16.375 E(VDW )=24.180 E(ELEC)=52.758 | | E(HARM)=0.000 E(CDIH)=3.272 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4820.254 E(kin)=7322.112 temperature=425.947 | | Etotal =-12142.365 grad(E)=32.851 E(BOND)=2524.248 E(ANGL)=2064.642 | | E(DIHE)=2896.251 E(IMPR)=310.336 E(VDW )=576.385 E(ELEC)=-20631.207 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=100.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.636 E(kin)=53.178 temperature=3.093 | | Etotal =113.271 grad(E)=0.232 E(BOND)=41.667 E(ANGL)=44.274 | | E(DIHE)=18.850 E(IMPR)=20.571 E(VDW )=41.260 E(ELEC)=90.158 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.07563 0.00208 -0.00400 ang. mom. [amu A/ps] :-164120.68257 -43558.11052 94799.30104 kin. ener. [Kcal/mol] : 1.97785 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5035.042 E(kin)=6977.639 temperature=405.908 | | Etotal =-12012.681 grad(E)=32.365 E(BOND)=2406.645 E(ANGL)=2187.281 | | E(DIHE)=2901.284 E(IMPR)=402.698 E(VDW )=501.169 E(ELEC)=-20543.078 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=115.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5718.075 E(kin)=6888.704 temperature=400.734 | | Etotal =-12606.779 grad(E)=31.056 E(BOND)=2290.809 E(ANGL)=1952.576 | | E(DIHE)=2927.458 E(IMPR)=323.892 E(VDW )=587.694 E(ELEC)=-20786.405 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=89.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5509.645 E(kin)=6956.989 temperature=404.707 | | Etotal =-12466.634 grad(E)=31.361 E(BOND)=2338.649 E(ANGL)=1991.378 | | E(DIHE)=2896.198 E(IMPR)=333.573 E(VDW )=521.925 E(ELEC)=-20667.229 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=102.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.553 E(kin)=73.358 temperature=4.267 | | Etotal =129.731 grad(E)=0.278 E(BOND)=30.304 E(ANGL)=45.222 | | E(DIHE)=16.368 E(IMPR)=18.578 E(VDW )=29.385 E(ELEC)=80.735 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=11.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5780.272 E(kin)=6850.895 temperature=398.535 | | Etotal =-12631.167 grad(E)=31.125 E(BOND)=2362.119 E(ANGL)=1923.600 | | E(DIHE)=2875.334 E(IMPR)=316.977 E(VDW )=480.511 E(ELEC)=-20706.250 | | E(HARM)=0.000 E(CDIH)=16.618 E(NCS )=0.000 E(NOE )=99.923 | | 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)=-5760.117 E(kin)=6883.474 temperature=400.430 | | Etotal =-12643.591 grad(E)=31.021 E(BOND)=2311.746 E(ANGL)=1934.199 | | E(DIHE)=2892.740 E(IMPR)=315.046 E(VDW )=566.180 E(ELEC)=-20775.813 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=97.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.617 E(kin)=43.869 temperature=2.552 | | Etotal =53.159 grad(E)=0.172 E(BOND)=37.868 E(ANGL)=27.080 | | E(DIHE)=17.183 E(IMPR)=11.071 E(VDW )=48.213 E(ELEC)=51.791 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5634.881 E(kin)=6920.232 temperature=402.569 | | Etotal =-12555.113 grad(E)=31.191 E(BOND)=2325.198 E(ANGL)=1962.789 | | E(DIHE)=2894.469 E(IMPR)=324.310 E(VDW )=544.053 E(ELEC)=-20721.521 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=100.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.425 E(kin)=70.740 temperature=4.115 | | Etotal =132.878 grad(E)=0.287 E(BOND)=36.839 E(ANGL)=46.974 | | E(DIHE)=16.870 E(IMPR)=17.879 E(VDW )=45.647 E(ELEC)=86.879 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=8.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5775.197 E(kin)=6916.494 temperature=402.351 | | Etotal =-12691.691 grad(E)=30.686 E(BOND)=2285.250 E(ANGL)=1913.893 | | E(DIHE)=2879.519 E(IMPR)=336.624 E(VDW )=529.396 E(ELEC)=-20764.640 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=118.825 | | 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)=-5792.970 E(kin)=6876.135 temperature=400.003 | | Etotal =-12669.105 grad(E)=30.950 E(BOND)=2293.991 E(ANGL)=1911.709 | | E(DIHE)=2884.847 E(IMPR)=323.692 E(VDW )=516.383 E(ELEC)=-20725.955 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=112.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.042 E(kin)=40.267 temperature=2.342 | | Etotal =40.297 grad(E)=0.196 E(BOND)=35.729 E(ANGL)=31.687 | | E(DIHE)=6.859 E(IMPR)=14.596 E(VDW )=18.330 E(ELEC)=32.641 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5687.577 E(kin)=6905.533 temperature=401.713 | | Etotal =-12593.110 grad(E)=31.111 E(BOND)=2314.795 E(ANGL)=1945.762 | | E(DIHE)=2891.262 E(IMPR)=324.104 E(VDW )=534.829 E(ELEC)=-20722.999 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=104.457 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.508 E(kin)=65.640 temperature=3.818 | | Etotal =123.288 grad(E)=0.284 E(BOND)=39.328 E(ANGL)=48.842 | | E(DIHE)=15.033 E(IMPR)=16.859 E(VDW )=40.881 E(ELEC)=73.426 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=10.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5667.460 E(kin)=6826.677 temperature=397.126 | | Etotal =-12494.137 grad(E)=31.434 E(BOND)=2304.980 E(ANGL)=1948.524 | | E(DIHE)=2915.206 E(IMPR)=315.089 E(VDW )=522.950 E(ELEC)=-20619.714 | | E(HARM)=0.000 E(CDIH)=17.364 E(NCS )=0.000 E(NOE )=101.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5730.964 E(kin)=6862.342 temperature=399.201 | | Etotal =-12593.306 grad(E)=31.071 E(BOND)=2311.178 E(ANGL)=1932.870 | | E(DIHE)=2890.515 E(IMPR)=324.698 E(VDW )=521.115 E(ELEC)=-20693.286 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=103.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.846 E(kin)=33.653 temperature=1.958 | | Etotal =55.110 grad(E)=0.224 E(BOND)=38.010 E(ANGL)=26.940 | | E(DIHE)=10.799 E(IMPR)=8.366 E(VDW )=20.669 E(ELEC)=54.041 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=7.216 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5698.424 E(kin)=6894.735 temperature=401.085 | | Etotal =-12593.159 grad(E)=31.101 E(BOND)=2313.891 E(ANGL)=1942.539 | | E(DIHE)=2891.075 E(IMPR)=324.253 E(VDW )=531.401 E(ELEC)=-20715.571 | | E(HARM)=0.000 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=104.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.767 E(kin)=62.164 temperature=3.616 | | Etotal =110.269 grad(E)=0.271 E(BOND)=39.034 E(ANGL)=44.741 | | E(DIHE)=14.098 E(IMPR)=15.190 E(VDW )=37.356 E(ELEC)=70.280 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=9.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.03116 0.01538 -0.04554 ang. mom. [amu A/ps] : 250837.47018 21751.77873 11991.06670 kin. ener. [Kcal/mol] : 1.13065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5927.289 E(kin)=6427.585 temperature=373.910 | | Etotal =-12354.874 grad(E)=31.272 E(BOND)=2265.559 E(ANGL)=2001.172 | | E(DIHE)=2915.206 E(IMPR)=441.124 E(VDW )=522.950 E(ELEC)=-20619.714 | | E(HARM)=0.000 E(CDIH)=17.364 E(NCS )=0.000 E(NOE )=101.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6533.214 E(kin)=6493.444 temperature=377.741 | | Etotal =-13026.658 grad(E)=30.316 E(BOND)=2161.761 E(ANGL)=1788.863 | | E(DIHE)=2888.337 E(IMPR)=306.438 E(VDW )=563.263 E(ELEC)=-20854.239 | | E(HARM)=0.000 E(CDIH)=18.035 E(NCS )=0.000 E(NOE )=100.884 | | 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)=-6291.190 E(kin)=6521.531 temperature=379.375 | | Etotal =-12812.722 grad(E)=30.632 E(BOND)=2229.880 E(ANGL)=1844.231 | | E(DIHE)=2900.158 E(IMPR)=340.751 E(VDW )=531.269 E(ELEC)=-20774.680 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=101.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.966 E(kin)=60.416 temperature=3.515 | | Etotal =156.067 grad(E)=0.284 E(BOND)=46.863 E(ANGL)=56.498 | | E(DIHE)=8.744 E(IMPR)=27.690 E(VDW )=22.137 E(ELEC)=73.848 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=3.735 | | 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 754872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6619.758 E(kin)=6372.278 temperature=370.693 | | Etotal =-12992.035 grad(E)=30.608 E(BOND)=2216.787 E(ANGL)=1831.549 | | E(DIHE)=2885.308 E(IMPR)=348.614 E(VDW )=645.157 E(ELEC)=-21035.595 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=104.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6572.045 E(kin)=6455.158 temperature=375.514 | | Etotal =-13027.203 grad(E)=30.290 E(BOND)=2201.973 E(ANGL)=1787.629 | | E(DIHE)=2890.387 E(IMPR)=327.901 E(VDW )=623.040 E(ELEC)=-20975.442 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=104.434 | | 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)=35.725 E(kin)=44.626 temperature=2.596 | | Etotal =54.687 grad(E)=0.220 E(BOND)=31.868 E(ANGL)=30.707 | | E(DIHE)=6.449 E(IMPR)=14.163 E(VDW )=36.122 E(ELEC)=72.082 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6431.618 E(kin)=6488.345 temperature=377.444 | | Etotal =-12919.962 grad(E)=30.461 E(BOND)=2215.926 E(ANGL)=1815.930 | | E(DIHE)=2895.273 E(IMPR)=334.326 E(VDW )=577.154 E(ELEC)=-20875.061 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=102.892 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.716 E(kin)=62.627 temperature=3.643 | | Etotal =158.664 grad(E)=0.306 E(BOND)=42.433 E(ANGL)=53.558 | | E(DIHE)=9.104 E(IMPR)=22.911 E(VDW )=54.799 E(ELEC)=124.101 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6657.618 E(kin)=6415.584 temperature=373.212 | | Etotal =-13073.202 grad(E)=30.518 E(BOND)=2172.951 E(ANGL)=1828.308 | | E(DIHE)=2897.625 E(IMPR)=344.647 E(VDW )=563.075 E(ELEC)=-20986.078 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=97.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6614.261 E(kin)=6451.988 temperature=375.330 | | Etotal =-13066.249 grad(E)=30.261 E(BOND)=2199.919 E(ANGL)=1808.570 | | E(DIHE)=2897.792 E(IMPR)=324.818 E(VDW )=581.530 E(ELEC)=-20986.175 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=96.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.565 E(kin)=33.956 temperature=1.975 | | Etotal =47.613 grad(E)=0.169 E(BOND)=29.914 E(ANGL)=29.212 | | E(DIHE)=4.517 E(IMPR)=12.788 E(VDW )=49.953 E(ELEC)=47.017 | | E(HARM)=0.000 E(CDIH)=2.973 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6492.499 E(kin)=6476.226 temperature=376.739 | | Etotal =-12968.724 grad(E)=30.394 E(BOND)=2210.591 E(ANGL)=1813.476 | | E(DIHE)=2896.112 E(IMPR)=331.157 E(VDW )=578.613 E(ELEC)=-20912.099 | | E(HARM)=0.000 E(CDIH)=12.592 E(NCS )=0.000 E(NOE )=100.834 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.988 E(kin)=57.383 temperature=3.338 | | Etotal =149.312 grad(E)=0.285 E(BOND)=39.441 E(ANGL)=46.998 | | E(DIHE)=7.967 E(IMPR)=20.605 E(VDW )=53.272 E(ELEC)=117.251 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6696.345 E(kin)=6435.051 temperature=374.344 | | Etotal =-13131.396 grad(E)=30.566 E(BOND)=2192.628 E(ANGL)=1775.403 | | E(DIHE)=2881.839 E(IMPR)=321.264 E(VDW )=627.875 E(ELEC)=-21043.020 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=99.101 | | 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)=-6641.378 E(kin)=6451.969 temperature=375.328 | | Etotal =-13093.347 grad(E)=30.221 E(BOND)=2199.044 E(ANGL)=1803.547 | | E(DIHE)=2896.138 E(IMPR)=323.565 E(VDW )=559.042 E(ELEC)=-20989.955 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=100.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.663 E(kin)=41.149 temperature=2.394 | | Etotal =62.001 grad(E)=0.243 E(BOND)=36.222 E(ANGL)=31.230 | | E(DIHE)=8.861 E(IMPR)=12.531 E(VDW )=28.205 E(ELEC)=61.563 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=11.955 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6529.719 E(kin)=6470.162 temperature=376.387 | | Etotal =-12999.880 grad(E)=30.351 E(BOND)=2207.704 E(ANGL)=1810.994 | | E(DIHE)=2896.119 E(IMPR)=329.259 E(VDW )=573.720 E(ELEC)=-20931.563 | | E(HARM)=0.000 E(CDIH)=13.109 E(NCS )=0.000 E(NOE )=100.778 | | 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)=169.358 E(kin)=54.802 temperature=3.188 | | Etotal =143.505 grad(E)=0.285 E(BOND)=38.983 E(ANGL)=43.805 | | E(DIHE)=8.200 E(IMPR)=19.196 E(VDW )=48.981 E(ELEC)=111.332 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=8.140 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00950 0.03178 0.03697 ang. mom. [amu A/ps] :-234010.89495 204358.54716 109615.03944 kin. ener. [Kcal/mol] : 0.84992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7066.188 E(kin)=5924.219 temperature=344.628 | | Etotal =-12990.408 grad(E)=30.513 E(BOND)=2155.356 E(ANGL)=1825.158 | | E(DIHE)=2881.839 E(IMPR)=449.770 E(VDW )=627.875 E(ELEC)=-21043.020 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=99.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7558.634 E(kin)=6015.431 temperature=349.934 | | Etotal =-13574.065 grad(E)=29.159 E(BOND)=2087.639 E(ANGL)=1668.194 | | E(DIHE)=2886.656 E(IMPR)=328.278 E(VDW )=618.700 E(ELEC)=-21273.293 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=96.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7361.595 E(kin)=6077.295 temperature=353.533 | | Etotal =-13438.890 grad(E)=29.414 E(BOND)=2117.391 E(ANGL)=1704.603 | | E(DIHE)=2886.323 E(IMPR)=324.622 E(VDW )=586.326 E(ELEC)=-21170.482 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=99.602 | | 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)=169.697 E(kin)=59.488 temperature=3.461 | | Etotal =156.146 grad(E)=0.391 E(BOND)=37.837 E(ANGL)=46.001 | | E(DIHE)=8.454 E(IMPR)=31.647 E(VDW )=35.511 E(ELEC)=65.778 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=10.932 | | 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 756394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7592.921 E(kin)=6057.142 temperature=352.360 | | Etotal =-13650.063 grad(E)=28.897 E(BOND)=2065.735 E(ANGL)=1671.712 | | E(DIHE)=2887.054 E(IMPR)=332.999 E(VDW )=798.262 E(ELEC)=-21511.531 | | E(HARM)=0.000 E(CDIH)=6.259 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7571.001 E(kin)=6021.579 temperature=350.291 | | Etotal =-13592.580 grad(E)=29.131 E(BOND)=2088.484 E(ANGL)=1679.511 | | E(DIHE)=2887.795 E(IMPR)=320.519 E(VDW )=695.131 E(ELEC)=-21374.200 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=99.088 | | 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)=16.346 E(kin)=30.273 temperature=1.761 | | Etotal =33.761 grad(E)=0.191 E(BOND)=22.468 E(ANGL)=27.382 | | E(DIHE)=7.595 E(IMPR)=12.339 E(VDW )=59.805 E(ELEC)=70.592 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=6.811 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7466.298 E(kin)=6049.437 temperature=351.912 | | Etotal =-13515.735 grad(E)=29.272 E(BOND)=2102.937 E(ANGL)=1692.057 | | E(DIHE)=2887.059 E(IMPR)=322.570 E(VDW )=640.728 E(ELEC)=-21272.341 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=99.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.671 E(kin)=54.806 temperature=3.188 | | Etotal =136.623 grad(E)=0.339 E(BOND)=34.309 E(ANGL)=39.879 | | E(DIHE)=8.070 E(IMPR)=24.106 E(VDW )=73.338 E(ELEC)=122.598 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=9.111 | | 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 756960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7628.888 E(kin)=6091.153 temperature=354.339 | | Etotal =-13720.041 grad(E)=28.812 E(BOND)=2064.082 E(ANGL)=1618.055 | | E(DIHE)=2880.584 E(IMPR)=306.846 E(VDW )=654.469 E(ELEC)=-21365.074 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=106.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7596.253 E(kin)=6021.736 temperature=350.301 | | Etotal =-13617.989 grad(E)=29.066 E(BOND)=2089.783 E(ANGL)=1672.215 | | E(DIHE)=2886.483 E(IMPR)=301.920 E(VDW )=695.864 E(ELEC)=-21381.601 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=105.242 | | 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)=23.543 E(kin)=38.592 temperature=2.245 | | Etotal =45.283 grad(E)=0.232 E(BOND)=28.082 E(ANGL)=30.235 | | E(DIHE)=9.506 E(IMPR)=13.134 E(VDW )=56.711 E(ELEC)=75.205 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7509.616 E(kin)=6040.203 temperature=351.375 | | Etotal =-13549.820 grad(E)=29.204 E(BOND)=2098.553 E(ANGL)=1685.443 | | E(DIHE)=2886.867 E(IMPR)=315.687 E(VDW )=659.107 E(ELEC)=-21308.761 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=101.311 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.687 E(kin)=51.667 temperature=3.006 | | Etotal =124.302 grad(E)=0.322 E(BOND)=32.956 E(ANGL)=38.111 | | E(DIHE)=8.579 E(IMPR)=23.231 E(VDW )=73.029 E(ELEC)=120.658 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7648.257 E(kin)=6065.813 temperature=352.865 | | Etotal =-13714.070 grad(E)=28.783 E(BOND)=2050.393 E(ANGL)=1674.848 | | E(DIHE)=2859.240 E(IMPR)=303.366 E(VDW )=707.150 E(ELEC)=-21408.765 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=91.113 | | 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)=-7637.773 E(kin)=6018.783 temperature=350.129 | | Etotal =-13656.555 grad(E)=28.956 E(BOND)=2065.201 E(ANGL)=1669.493 | | E(DIHE)=2874.084 E(IMPR)=316.262 E(VDW )=641.826 E(ELEC)=-21335.653 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=101.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.185 E(kin)=33.300 temperature=1.937 | | Etotal =32.657 grad(E)=0.143 E(BOND)=28.665 E(ANGL)=23.695 | | E(DIHE)=11.237 E(IMPR)=6.043 E(VDW )=32.331 E(ELEC)=45.990 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7541.655 E(kin)=6034.848 temperature=351.063 | | Etotal =-13576.504 grad(E)=29.142 E(BOND)=2090.215 E(ANGL)=1681.455 | | E(DIHE)=2883.671 E(IMPR)=315.831 E(VDW )=654.786 E(ELEC)=-21315.484 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=101.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.176 E(kin)=48.635 temperature=2.829 | | Etotal =118.283 grad(E)=0.307 E(BOND)=35.051 E(ANGL)=35.741 | | E(DIHE)=10.836 E(IMPR)=20.346 E(VDW )=65.706 E(ELEC)=107.625 | | E(HARM)=0.000 E(CDIH)=3.164 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00914 0.01681 -0.01005 ang. mom. [amu A/ps] :-108981.97119 -50798.37463-100711.13035 kin. ener. [Kcal/mol] : 0.16099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8033.717 E(kin)=5545.155 temperature=322.577 | | Etotal =-13578.872 grad(E)=28.803 E(BOND)=2015.439 E(ANGL)=1723.654 | | E(DIHE)=2859.240 E(IMPR)=424.713 E(VDW )=707.150 E(ELEC)=-21408.765 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=91.113 | | 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 760114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8538.654 E(kin)=5654.910 temperature=328.961 | | Etotal =-14193.564 grad(E)=27.865 E(BOND)=1905.584 E(ANGL)=1534.303 | | E(DIHE)=2871.619 E(IMPR)=311.314 E(VDW )=685.610 E(ELEC)=-21626.820 | | E(HARM)=0.000 E(CDIH)=23.046 E(NCS )=0.000 E(NOE )=101.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.526 E(kin)=5651.269 temperature=328.750 | | Etotal =-14003.795 grad(E)=28.206 E(BOND)=1972.699 E(ANGL)=1587.455 | | E(DIHE)=2866.917 E(IMPR)=316.421 E(VDW )=624.160 E(ELEC)=-21479.416 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=95.697 | | 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)=168.008 E(kin)=46.562 temperature=2.709 | | Etotal =144.129 grad(E)=0.262 E(BOND)=43.064 E(ANGL)=37.786 | | E(DIHE)=6.625 E(IMPR)=30.422 E(VDW )=35.900 E(ELEC)=98.250 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8647.390 E(kin)=5627.663 temperature=327.376 | | Etotal =-14275.053 grad(E)=27.867 E(BOND)=1959.625 E(ANGL)=1559.514 | | E(DIHE)=2880.169 E(IMPR)=306.278 E(VDW )=873.176 E(ELEC)=-21954.339 | | E(HARM)=0.000 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=90.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8556.204 E(kin)=5599.446 temperature=325.735 | | Etotal =-14155.650 grad(E)=27.953 E(BOND)=1961.815 E(ANGL)=1549.884 | | E(DIHE)=2891.321 E(IMPR)=305.391 E(VDW )=831.076 E(ELEC)=-21808.299 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=100.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.711 E(kin)=40.117 temperature=2.334 | | Etotal =57.880 grad(E)=0.153 E(BOND)=47.900 E(ANGL)=16.753 | | E(DIHE)=11.868 E(IMPR)=12.213 E(VDW )=65.121 E(ELEC)=101.224 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8454.365 E(kin)=5625.358 temperature=327.242 | | Etotal =-14079.723 grad(E)=28.080 E(BOND)=1967.257 E(ANGL)=1568.669 | | E(DIHE)=2879.119 E(IMPR)=310.906 E(VDW )=727.618 E(ELEC)=-21643.858 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=97.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.880 E(kin)=50.598 temperature=2.943 | | Etotal =133.516 grad(E)=0.249 E(BOND)=45.870 E(ANGL)=34.744 | | E(DIHE)=15.533 E(IMPR)=23.827 E(VDW )=116.053 E(ELEC)=192.330 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8658.049 E(kin)=5622.762 temperature=327.091 | | Etotal =-14280.811 grad(E)=27.670 E(BOND)=1930.509 E(ANGL)=1548.079 | | E(DIHE)=2884.598 E(IMPR)=306.615 E(VDW )=790.639 E(ELEC)=-21850.001 | | E(HARM)=0.000 E(CDIH)=10.753 E(NCS )=0.000 E(NOE )=97.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8683.089 E(kin)=5587.509 temperature=325.040 | | Etotal =-14270.598 grad(E)=27.821 E(BOND)=1948.709 E(ANGL)=1546.274 | | E(DIHE)=2872.909 E(IMPR)=306.126 E(VDW )=828.908 E(ELEC)=-21886.952 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=99.976 | | 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)=15.476 E(kin)=27.308 temperature=1.589 | | Etotal =28.823 grad(E)=0.108 E(BOND)=35.894 E(ANGL)=17.816 | | E(DIHE)=8.303 E(IMPR)=12.477 E(VDW )=28.279 E(ELEC)=46.495 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=6.849 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8530.606 E(kin)=5612.742 temperature=326.508 | | Etotal =-14143.348 grad(E)=27.993 E(BOND)=1961.074 E(ANGL)=1561.204 | | E(DIHE)=2877.049 E(IMPR)=309.313 E(VDW )=761.382 E(ELEC)=-21724.889 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=98.577 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.293 E(kin)=47.683 temperature=2.774 | | Etotal =142.329 grad(E)=0.245 E(BOND)=43.688 E(ANGL)=31.969 | | E(DIHE)=13.871 E(IMPR)=20.868 E(VDW )=107.356 E(ELEC)=196.248 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8690.377 E(kin)=5613.735 temperature=326.566 | | Etotal =-14304.111 grad(E)=27.685 E(BOND)=1903.230 E(ANGL)=1581.329 | | E(DIHE)=2874.749 E(IMPR)=308.355 E(VDW )=677.075 E(ELEC)=-21765.393 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=103.772 | | 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)=-8675.458 E(kin)=5590.705 temperature=325.226 | | Etotal =-14266.163 grad(E)=27.827 E(BOND)=1951.547 E(ANGL)=1554.024 | | E(DIHE)=2882.885 E(IMPR)=297.352 E(VDW )=718.881 E(ELEC)=-21782.499 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=98.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.961 E(kin)=33.445 temperature=1.946 | | Etotal =34.768 grad(E)=0.172 E(BOND)=51.511 E(ANGL)=21.629 | | E(DIHE)=5.589 E(IMPR)=8.269 E(VDW )=38.471 E(ELEC)=49.580 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=4.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8566.819 E(kin)=5607.232 temperature=326.188 | | Etotal =-14174.052 grad(E)=27.952 E(BOND)=1958.692 E(ANGL)=1559.409 | | E(DIHE)=2878.508 E(IMPR)=306.322 E(VDW )=750.756 E(ELEC)=-21739.292 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=98.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.846 E(kin)=45.563 temperature=2.651 | | Etotal =135.365 grad(E)=0.240 E(BOND)=45.954 E(ANGL)=29.885 | | E(DIHE)=12.589 E(IMPR)=19.249 E(VDW )=96.709 E(ELEC)=173.556 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=6.396 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.03517 0.00870 0.03440 ang. mom. [amu A/ps] : -92953.62583 154706.65023 223028.43980 kin. ener. [Kcal/mol] : 0.86008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9069.556 E(kin)=5099.590 temperature=296.657 | | Etotal =-14169.146 grad(E)=27.844 E(BOND)=1871.514 E(ANGL)=1627.153 | | E(DIHE)=2874.749 E(IMPR)=429.212 E(VDW )=677.075 E(ELEC)=-21765.393 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=103.772 | | 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 761680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9513.942 E(kin)=5176.151 temperature=301.111 | | Etotal =-14690.093 grad(E)=27.100 E(BOND)=1858.039 E(ANGL)=1470.824 | | E(DIHE)=2882.658 E(IMPR)=275.492 E(VDW )=799.365 E(ELEC)=-22079.186 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=91.408 | | 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)=-9344.988 E(kin)=5213.246 temperature=303.269 | | Etotal =-14558.234 grad(E)=27.217 E(BOND)=1872.128 E(ANGL)=1487.842 | | E(DIHE)=2885.069 E(IMPR)=295.271 E(VDW )=700.031 E(ELEC)=-21910.291 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=99.908 | | 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)=152.202 E(kin)=44.344 temperature=2.580 | | Etotal =133.571 grad(E)=0.288 E(BOND)=36.314 E(ANGL)=35.189 | | E(DIHE)=7.516 E(IMPR)=28.419 E(VDW )=37.171 E(ELEC)=91.095 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9595.378 E(kin)=5186.979 temperature=301.741 | | Etotal =-14782.357 grad(E)=26.920 E(BOND)=1815.773 E(ANGL)=1486.487 | | E(DIHE)=2889.745 E(IMPR)=282.435 E(VDW )=764.632 E(ELEC)=-22134.987 | | E(HARM)=0.000 E(CDIH)=12.316 E(NCS )=0.000 E(NOE )=101.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9597.236 E(kin)=5167.040 temperature=300.581 | | Etotal =-14764.276 grad(E)=26.899 E(BOND)=1843.208 E(ANGL)=1453.081 | | E(DIHE)=2887.794 E(IMPR)=288.037 E(VDW )=784.598 E(ELEC)=-22135.537 | | E(HARM)=0.000 E(CDIH)=11.612 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)=31.373 E(kin)=30.626 temperature=1.782 | | Etotal =31.381 grad(E)=0.122 E(BOND)=31.142 E(ANGL)=30.631 | | E(DIHE)=9.047 E(IMPR)=9.167 E(VDW )=47.855 E(ELEC)=51.481 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=7.157 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9471.112 E(kin)=5190.143 temperature=301.925 | | Etotal =-14661.255 grad(E)=27.058 E(BOND)=1857.668 E(ANGL)=1470.462 | | E(DIHE)=2886.432 E(IMPR)=291.654 E(VDW )=742.314 E(ELEC)=-22022.914 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=101.420 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.278 E(kin)=44.564 temperature=2.592 | | Etotal =141.515 grad(E)=0.272 E(BOND)=36.788 E(ANGL)=37.288 | | E(DIHE)=8.428 E(IMPR)=21.422 E(VDW )=60.198 E(ELEC)=134.752 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9669.213 E(kin)=5134.988 temperature=298.716 | | Etotal =-14804.201 grad(E)=26.548 E(BOND)=1791.749 E(ANGL)=1437.550 | | E(DIHE)=2877.288 E(IMPR)=299.474 E(VDW )=798.051 E(ELEC)=-22126.702 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=111.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9683.555 E(kin)=5164.306 temperature=300.422 | | Etotal =-14847.860 grad(E)=26.741 E(BOND)=1840.032 E(ANGL)=1447.232 | | E(DIHE)=2884.363 E(IMPR)=278.300 E(VDW )=799.553 E(ELEC)=-22208.804 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=101.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.344 E(kin)=34.587 temperature=2.012 | | Etotal =34.083 grad(E)=0.117 E(BOND)=34.943 E(ANGL)=28.493 | | E(DIHE)=7.324 E(IMPR)=17.138 E(VDW )=14.442 E(ELEC)=34.978 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=8.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9541.926 E(kin)=5181.530 temperature=301.424 | | Etotal =-14723.456 grad(E)=26.952 E(BOND)=1851.789 E(ANGL)=1462.718 | | E(DIHE)=2885.742 E(IMPR)=287.202 E(VDW )=761.394 E(ELEC)=-22084.878 | | E(HARM)=0.000 E(CDIH)=11.101 E(NCS )=0.000 E(NOE )=101.474 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.390 E(kin)=43.255 temperature=2.516 | | Etotal =146.548 grad(E)=0.276 E(BOND)=37.126 E(ANGL)=36.297 | | E(DIHE)=8.135 E(IMPR)=21.059 E(VDW )=56.687 E(ELEC)=142.099 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=7.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9731.894 E(kin)=5161.646 temperature=300.267 | | Etotal =-14893.539 grad(E)=26.593 E(BOND)=1822.477 E(ANGL)=1475.332 | | E(DIHE)=2868.993 E(IMPR)=306.598 E(VDW )=942.985 E(ELEC)=-22418.902 | | E(HARM)=0.000 E(CDIH)=12.896 E(NCS )=0.000 E(NOE )=96.081 | | 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)=-9669.398 E(kin)=5166.205 temperature=300.532 | | Etotal =-14835.603 grad(E)=26.736 E(BOND)=1841.511 E(ANGL)=1458.325 | | E(DIHE)=2883.065 E(IMPR)=290.102 E(VDW )=890.841 E(ELEC)=-22311.540 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=100.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.566 E(kin)=28.073 temperature=1.633 | | Etotal =44.262 grad(E)=0.158 E(BOND)=31.466 E(ANGL)=22.122 | | E(DIHE)=7.438 E(IMPR)=8.522 E(VDW )=43.868 E(ELEC)=89.211 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=7.479 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9573.794 E(kin)=5177.699 temperature=301.201 | | Etotal =-14751.493 grad(E)=26.898 E(BOND)=1849.220 E(ANGL)=1461.620 | | E(DIHE)=2885.073 E(IMPR)=287.927 E(VDW )=793.756 E(ELEC)=-22141.543 | | E(HARM)=0.000 E(CDIH)=11.330 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.194 E(kin)=40.550 temperature=2.359 | | Etotal =137.678 grad(E)=0.269 E(BOND)=36.071 E(ANGL)=33.377 | | E(DIHE)=8.051 E(IMPR)=18.771 E(VDW )=77.672 E(ELEC)=163.606 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=7.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.02592 0.04367 -0.06555 ang. mom. [amu A/ps] :-236492.54261-101526.56789 90759.82084 kin. ener. [Kcal/mol] : 2.36944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10017.725 E(kin)=4760.686 temperature=276.942 | | Etotal =-14778.411 grad(E)=26.905 E(BOND)=1792.619 E(ANGL)=1519.591 | | E(DIHE)=2868.993 E(IMPR)=407.325 E(VDW )=942.985 E(ELEC)=-22418.902 | | E(HARM)=0.000 E(CDIH)=12.896 E(NCS )=0.000 E(NOE )=96.081 | | 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 769638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10507.420 E(kin)=4717.872 temperature=274.451 | | Etotal =-15225.293 grad(E)=26.117 E(BOND)=1759.014 E(ANGL)=1370.764 | | E(DIHE)=2893.117 E(IMPR)=273.021 E(VDW )=821.055 E(ELEC)=-22463.671 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=111.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10332.324 E(kin)=4786.288 temperature=278.431 | | Etotal =-15118.612 grad(E)=26.225 E(BOND)=1792.903 E(ANGL)=1390.602 | | E(DIHE)=2883.556 E(IMPR)=292.124 E(VDW )=837.454 E(ELEC)=-22426.662 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=101.303 | | 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)=145.992 E(kin)=40.226 temperature=2.340 | | Etotal =118.137 grad(E)=0.270 E(BOND)=30.478 E(ANGL)=37.753 | | E(DIHE)=6.854 E(IMPR)=22.426 E(VDW )=42.213 E(ELEC)=26.002 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=5.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10726.749 E(kin)=4736.432 temperature=275.531 | | Etotal =-15463.181 grad(E)=25.607 E(BOND)=1758.828 E(ANGL)=1311.479 | | E(DIHE)=2888.667 E(IMPR)=255.501 E(VDW )=891.869 E(ELEC)=-22685.257 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=105.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10605.253 E(kin)=4754.078 temperature=276.558 | | Etotal =-15359.331 grad(E)=25.914 E(BOND)=1767.221 E(ANGL)=1345.397 | | E(DIHE)=2892.316 E(IMPR)=263.191 E(VDW )=857.760 E(ELEC)=-22593.535 | | E(HARM)=0.000 E(CDIH)=8.824 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 50 steps ----------------------- | E(kin)+E(total)=66.294 E(kin)=26.030 temperature=1.514 | | Etotal =73.578 grad(E)=0.182 E(BOND)=21.663 E(ANGL)=20.866 | | E(DIHE)=6.744 E(IMPR)=12.912 E(VDW )=18.280 E(ELEC)=58.838 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10468.788 E(kin)=4770.183 temperature=277.494 | | Etotal =-15238.971 grad(E)=26.069 E(BOND)=1780.062 E(ANGL)=1367.999 | | E(DIHE)=2887.936 E(IMPR)=277.657 E(VDW )=847.607 E(ELEC)=-22510.098 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=100.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.417 E(kin)=37.513 temperature=2.182 | | Etotal =155.472 grad(E)=0.278 E(BOND)=29.393 E(ANGL)=37.964 | | E(DIHE)=8.088 E(IMPR)=23.326 E(VDW )=34.075 E(ELEC)=95.030 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10767.291 E(kin)=4760.114 temperature=276.909 | | Etotal =-15527.405 grad(E)=25.722 E(BOND)=1730.162 E(ANGL)=1314.468 | | E(DIHE)=2902.277 E(IMPR)=275.884 E(VDW )=998.020 E(ELEC)=-22854.236 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=94.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10730.191 E(kin)=4732.990 temperature=275.331 | | Etotal =-15463.181 grad(E)=25.799 E(BOND)=1758.368 E(ANGL)=1322.859 | | E(DIHE)=2895.344 E(IMPR)=264.881 E(VDW )=924.419 E(ELEC)=-22742.136 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=102.961 | | 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)=20.496 E(kin)=28.297 temperature=1.646 | | Etotal =36.875 grad(E)=0.206 E(BOND)=26.157 E(ANGL)=16.602 | | E(DIHE)=10.690 E(IMPR)=9.483 E(VDW )=31.764 E(ELEC)=62.066 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10555.923 E(kin)=4757.785 temperature=276.773 | | Etotal =-15313.708 grad(E)=25.979 E(BOND)=1772.831 E(ANGL)=1352.953 | | E(DIHE)=2890.406 E(IMPR)=273.399 E(VDW )=873.211 E(ELEC)=-22587.444 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=101.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.550 E(kin)=38.890 temperature=2.262 | | Etotal =166.549 grad(E)=0.286 E(BOND)=30.143 E(ANGL)=38.801 | | E(DIHE)=9.691 E(IMPR)=20.712 E(VDW )=49.209 E(ELEC)=138.814 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=5.150 | | 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 771883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10820.174 E(kin)=4705.564 temperature=273.735 | | Etotal =-15525.738 grad(E)=25.833 E(BOND)=1789.377 E(ANGL)=1309.268 | | E(DIHE)=2896.945 E(IMPR)=280.176 E(VDW )=942.031 E(ELEC)=-22850.493 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=97.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10827.777 E(kin)=4732.865 temperature=275.324 | | Etotal =-15560.642 grad(E)=25.654 E(BOND)=1757.959 E(ANGL)=1327.034 | | E(DIHE)=2895.068 E(IMPR)=261.124 E(VDW )=946.586 E(ELEC)=-22853.608 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=94.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.913 E(kin)=29.758 temperature=1.731 | | Etotal =33.154 grad(E)=0.193 E(BOND)=23.865 E(ANGL)=22.890 | | E(DIHE)=4.817 E(IMPR)=16.384 E(VDW )=21.551 E(ELEC)=23.099 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=4.232 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10623.886 E(kin)=4751.555 temperature=276.411 | | Etotal =-15375.441 grad(E)=25.898 E(BOND)=1769.113 E(ANGL)=1346.473 | | E(DIHE)=2891.571 E(IMPR)=270.330 E(VDW )=891.555 E(ELEC)=-22653.985 | | E(HARM)=0.000 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=99.491 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.151 E(kin)=38.369 temperature=2.232 | | Etotal =180.311 grad(E)=0.301 E(BOND)=29.416 E(ANGL)=37.230 | | E(DIHE)=8.961 E(IMPR)=20.423 E(VDW )=54.238 E(ELEC)=166.939 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=5.804 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.02130 0.01527 -0.05490 ang. mom. [amu A/ps] : 96589.95440 46514.26774 -62908.13068 kin. ener. [Kcal/mol] : 1.27539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11099.387 E(kin)=4327.246 temperature=251.728 | | Etotal =-15426.633 grad(E)=26.167 E(BOND)=1761.751 E(ANGL)=1348.110 | | E(DIHE)=2896.945 E(IMPR)=368.065 E(VDW )=942.031 E(ELEC)=-22850.493 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=97.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11682.107 E(kin)=4277.017 temperature=248.806 | | Etotal =-15959.125 grad(E)=25.027 E(BOND)=1703.026 E(ANGL)=1228.938 | | E(DIHE)=2887.473 E(IMPR)=247.704 E(VDW )=960.400 E(ELEC)=-23105.396 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=109.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11444.243 E(kin)=4367.771 temperature=254.085 | | Etotal =-15812.014 grad(E)=25.179 E(BOND)=1703.893 E(ANGL)=1252.022 | | E(DIHE)=2887.762 E(IMPR)=260.661 E(VDW )=896.705 E(ELEC)=-22926.306 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=103.012 | | 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)=179.094 E(kin)=38.582 temperature=2.244 | | Etotal =158.509 grad(E)=0.299 E(BOND)=29.240 E(ANGL)=38.512 | | E(DIHE)=4.514 E(IMPR)=21.410 E(VDW )=43.679 E(ELEC)=94.103 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11681.465 E(kin)=4342.376 temperature=252.608 | | Etotal =-16023.841 grad(E)=24.907 E(BOND)=1693.684 E(ANGL)=1196.526 | | E(DIHE)=2891.827 E(IMPR)=245.840 E(VDW )=1100.409 E(ELEC)=-23260.540 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=101.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11668.279 E(kin)=4298.819 temperature=250.074 | | Etotal =-15967.097 grad(E)=24.863 E(BOND)=1679.102 E(ANGL)=1223.577 | | E(DIHE)=2897.492 E(IMPR)=246.896 E(VDW )=1010.733 E(ELEC)=-23129.345 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=96.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.380 E(kin)=31.348 temperature=1.824 | | Etotal =35.649 grad(E)=0.125 E(BOND)=21.011 E(ANGL)=20.756 | | E(DIHE)=7.004 E(IMPR)=10.089 E(VDW )=50.597 E(ELEC)=68.159 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11556.261 E(kin)=4333.295 temperature=252.079 | | Etotal =-15889.556 grad(E)=25.021 E(BOND)=1691.498 E(ANGL)=1237.800 | | E(DIHE)=2892.627 E(IMPR)=253.778 E(VDW )=953.719 E(ELEC)=-23027.825 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=99.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.746 E(kin)=49.236 temperature=2.864 | | Etotal =138.602 grad(E)=0.278 E(BOND)=28.317 E(ANGL)=34.048 | | E(DIHE)=7.641 E(IMPR)=18.096 E(VDW )=74.058 E(ELEC)=130.601 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=7.590 | | 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 775883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11801.782 E(kin)=4288.052 temperature=249.448 | | Etotal =-16089.834 grad(E)=24.711 E(BOND)=1678.293 E(ANGL)=1182.685 | | E(DIHE)=2869.609 E(IMPR)=232.899 E(VDW )=1033.801 E(ELEC)=-23207.140 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=111.553 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11791.817 E(kin)=4310.870 temperature=250.775 | | Etotal =-16102.687 grad(E)=24.673 E(BOND)=1688.034 E(ANGL)=1205.019 | | E(DIHE)=2886.734 E(IMPR)=241.316 E(VDW )=1075.130 E(ELEC)=-23302.560 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=94.934 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.198 E(kin)=26.730 temperature=1.555 | | Etotal =25.440 grad(E)=0.142 E(BOND)=18.384 E(ANGL)=16.057 | | E(DIHE)=8.721 E(IMPR)=7.576 E(VDW )=15.572 E(ELEC)=28.367 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=8.376 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11634.780 E(kin)=4325.820 temperature=251.645 | | Etotal =-15960.599 grad(E)=24.905 E(BOND)=1690.343 E(ANGL)=1226.873 | | E(DIHE)=2890.663 E(IMPR)=249.624 E(VDW )=994.189 E(ELEC)=-23119.404 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=98.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.819 E(kin)=44.340 temperature=2.579 | | Etotal =152.044 grad(E)=0.292 E(BOND)=25.493 E(ANGL)=33.130 | | E(DIHE)=8.485 E(IMPR)=16.491 E(VDW )=83.743 E(ELEC)=168.560 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=8.169 | | 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 777101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11826.875 E(kin)=4305.276 temperature=250.449 | | Etotal =-16132.150 grad(E)=24.422 E(BOND)=1656.200 E(ANGL)=1223.727 | | E(DIHE)=2867.745 E(IMPR)=251.306 E(VDW )=1057.758 E(ELEC)=-23290.153 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=91.312 | | 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)=-11827.383 E(kin)=4300.318 temperature=250.161 | | Etotal =-16127.701 grad(E)=24.626 E(BOND)=1678.758 E(ANGL)=1214.765 | | E(DIHE)=2869.027 E(IMPR)=246.764 E(VDW )=1017.963 E(ELEC)=-23261.964 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=97.465 | | 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)=18.321 E(kin)=20.465 temperature=1.190 | | Etotal =25.596 grad(E)=0.188 E(BOND)=22.004 E(ANGL)=21.846 | | E(DIHE)=5.969 E(IMPR)=8.197 E(VDW )=18.385 E(ELEC)=34.557 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=8.528 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11682.930 E(kin)=4319.444 temperature=251.274 | | Etotal =-16002.375 grad(E)=24.835 E(BOND)=1687.447 E(ANGL)=1223.846 | | E(DIHE)=2885.254 E(IMPR)=248.909 E(VDW )=1000.133 E(ELEC)=-23155.044 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=97.925 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.130 E(kin)=41.246 temperature=2.399 | | Etotal =150.789 grad(E)=0.296 E(BOND)=25.172 E(ANGL)=31.145 | | E(DIHE)=12.275 E(IMPR)=14.909 E(VDW )=73.825 E(ELEC)=159.432 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.04874 -0.00192 -0.00656 ang. mom. [amu A/ps] : 159390.31410 124395.71862-219106.41822 kin. ener. [Kcal/mol] : 0.83476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12180.283 E(kin)=3857.687 temperature=224.412 | | Etotal =-16037.970 grad(E)=24.936 E(BOND)=1632.045 E(ANGL)=1263.070 | | E(DIHE)=2867.745 E(IMPR)=330.299 E(VDW )=1057.758 E(ELEC)=-23290.153 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=91.312 | | 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 778303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12689.406 E(kin)=3918.007 temperature=227.921 | | Etotal =-16607.413 grad(E)=23.621 E(BOND)=1590.166 E(ANGL)=1095.139 | | E(DIHE)=2859.898 E(IMPR)=225.188 E(VDW )=1040.722 E(ELEC)=-23532.943 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=104.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12468.725 E(kin)=3930.887 temperature=228.670 | | Etotal =-16399.612 grad(E)=24.052 E(BOND)=1603.225 E(ANGL)=1151.147 | | E(DIHE)=2873.181 E(IMPR)=243.770 E(VDW )=1015.814 E(ELEC)=-23395.445 | | E(HARM)=0.000 E(CDIH)=10.948 E(NCS )=0.000 E(NOE )=97.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.928 E(kin)=22.597 temperature=1.315 | | Etotal =140.911 grad(E)=0.260 E(BOND)=24.891 E(ANGL)=41.612 | | E(DIHE)=5.754 E(IMPR)=16.543 E(VDW )=25.908 E(ELEC)=70.880 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12825.202 E(kin)=3837.245 temperature=223.223 | | Etotal =-16662.447 grad(E)=23.512 E(BOND)=1602.671 E(ANGL)=1068.273 | | E(DIHE)=2910.361 E(IMPR)=231.096 E(VDW )=1101.525 E(ELEC)=-23679.340 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=93.378 | | 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)=-12759.114 E(kin)=3882.317 temperature=225.845 | | Etotal =-16641.431 grad(E)=23.600 E(BOND)=1578.591 E(ANGL)=1091.732 | | E(DIHE)=2891.574 E(IMPR)=232.399 E(VDW )=1098.163 E(ELEC)=-23636.054 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=94.054 | | 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)=29.637 E(kin)=27.498 temperature=1.600 | | Etotal =38.327 grad(E)=0.208 E(BOND)=22.019 E(ANGL)=20.652 | | E(DIHE)=12.174 E(IMPR)=7.004 E(VDW )=17.069 E(ELEC)=40.597 | | E(HARM)=0.000 E(CDIH)=1.491 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 100 steps ----------------------------- | E(kin)+E(total)=-12613.919 E(kin)=3906.602 temperature=227.258 | | Etotal =-16520.522 grad(E)=23.826 E(BOND)=1590.908 E(ANGL)=1121.439 | | E(DIHE)=2882.378 E(IMPR)=238.084 E(VDW )=1056.989 E(ELEC)=-23515.749 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=95.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.090 E(kin)=34.974 temperature=2.035 | | Etotal =159.001 grad(E)=0.326 E(BOND)=26.531 E(ANGL)=44.290 | | E(DIHE)=13.237 E(IMPR)=13.917 E(VDW )=46.655 E(ELEC)=133.451 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12832.199 E(kin)=3866.254 temperature=224.910 | | Etotal =-16698.454 grad(E)=23.336 E(BOND)=1531.796 E(ANGL)=1083.739 | | E(DIHE)=2877.585 E(IMPR)=232.877 E(VDW )=1170.745 E(ELEC)=-23701.174 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=97.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12811.841 E(kin)=3869.242 temperature=225.084 | | Etotal =-16681.083 grad(E)=23.544 E(BOND)=1564.556 E(ANGL)=1083.032 | | E(DIHE)=2896.054 E(IMPR)=224.458 E(VDW )=1138.777 E(ELEC)=-23689.386 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=93.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.704 E(kin)=24.666 temperature=1.435 | | Etotal =27.020 grad(E)=0.152 E(BOND)=29.541 E(ANGL)=15.702 | | E(DIHE)=10.682 E(IMPR)=9.668 E(VDW )=20.388 E(ELEC)=21.892 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=4.226 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12679.893 E(kin)=3894.149 temperature=226.533 | | Etotal =-16574.042 grad(E)=23.732 E(BOND)=1582.124 E(ANGL)=1108.637 | | E(DIHE)=2886.936 E(IMPR)=233.542 E(VDW )=1084.251 E(ELEC)=-23573.628 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=94.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.396 E(kin)=36.448 temperature=2.120 | | Etotal =151.084 grad(E)=0.310 E(BOND)=30.240 E(ANGL)=41.445 | | E(DIHE)=14.015 E(IMPR)=14.197 E(VDW )=55.463 E(ELEC)=136.867 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12872.863 E(kin)=3899.856 temperature=226.865 | | Etotal =-16772.719 grad(E)=23.285 E(BOND)=1531.491 E(ANGL)=1092.760 | | E(DIHE)=2882.676 E(IMPR)=240.486 E(VDW )=1186.747 E(ELEC)=-23819.254 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=100.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12821.127 E(kin)=3873.653 temperature=225.341 | | Etotal =-16694.781 grad(E)=23.502 E(BOND)=1566.356 E(ANGL)=1092.457 | | E(DIHE)=2887.744 E(IMPR)=234.765 E(VDW )=1184.987 E(ELEC)=-23767.754 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=95.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.772 E(kin)=24.900 temperature=1.449 | | Etotal =40.811 grad(E)=0.132 E(BOND)=31.452 E(ANGL)=18.165 | | E(DIHE)=6.409 E(IMPR)=6.964 E(VDW )=13.537 E(ELEC)=41.748 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12715.202 E(kin)=3889.025 temperature=226.235 | | Etotal =-16604.227 grad(E)=23.674 E(BOND)=1578.182 E(ANGL)=1104.592 | | E(DIHE)=2887.138 E(IMPR)=233.848 E(VDW )=1109.435 E(ELEC)=-23622.160 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=95.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.178 E(kin)=35.073 temperature=2.040 | | Etotal =142.371 grad(E)=0.294 E(BOND)=31.301 E(ANGL)=37.681 | | E(DIHE)=12.558 E(IMPR)=12.789 E(VDW )=65.235 E(ELEC)=146.803 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=6.185 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.01707 0.00018 0.00686 ang. mom. [amu A/ps] : 101328.21450 77657.77006-136264.79049 kin. ener. [Kcal/mol] : 0.11666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13300.477 E(kin)=3436.094 temperature=199.887 | | Etotal =-16736.571 grad(E)=23.426 E(BOND)=1509.825 E(ANGL)=1130.390 | | E(DIHE)=2882.676 E(IMPR)=260.669 E(VDW )=1186.747 E(ELEC)=-23819.254 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=100.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13703.970 E(kin)=3471.241 temperature=201.931 | | Etotal =-17175.211 grad(E)=22.449 E(BOND)=1482.834 E(ANGL)=1018.218 | | E(DIHE)=2881.846 E(IMPR)=223.013 E(VDW )=1165.778 E(ELEC)=-24055.098 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=95.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13559.716 E(kin)=3487.751 temperature=202.892 | | Etotal =-17047.467 grad(E)=22.725 E(BOND)=1504.965 E(ANGL)=1037.857 | | E(DIHE)=2885.442 E(IMPR)=224.455 E(VDW )=1168.148 E(ELEC)=-23972.668 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=94.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.385 E(kin)=39.848 temperature=2.318 | | Etotal =113.392 grad(E)=0.254 E(BOND)=25.548 E(ANGL)=25.326 | | E(DIHE)=8.014 E(IMPR)=10.966 E(VDW )=20.903 E(ELEC)=72.892 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13798.654 E(kin)=3461.819 temperature=201.383 | | Etotal =-17260.474 grad(E)=22.508 E(BOND)=1448.170 E(ANGL)=1011.405 | | E(DIHE)=2896.582 E(IMPR)=210.984 E(VDW )=1214.363 E(ELEC)=-24154.984 | | E(HARM)=0.000 E(CDIH)=11.101 E(NCS )=0.000 E(NOE )=101.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13760.339 E(kin)=3450.183 temperature=200.706 | | Etotal =-17210.522 grad(E)=22.407 E(BOND)=1484.767 E(ANGL)=1003.001 | | E(DIHE)=2894.110 E(IMPR)=214.728 E(VDW )=1196.487 E(ELEC)=-24108.387 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=96.378 | | 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)=20.651 E(kin)=19.976 temperature=1.162 | | Etotal =25.698 grad(E)=0.138 E(BOND)=20.653 E(ANGL)=15.220 | | E(DIHE)=5.913 E(IMPR)=6.015 E(VDW )=30.014 E(ELEC)=42.059 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13660.028 E(kin)=3468.967 temperature=201.799 | | Etotal =-17128.995 grad(E)=22.566 E(BOND)=1494.866 E(ANGL)=1020.429 | | E(DIHE)=2889.776 E(IMPR)=219.591 E(VDW )=1182.318 E(ELEC)=-24040.527 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=95.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.461 E(kin)=36.692 temperature=2.134 | | Etotal =115.783 grad(E)=0.259 E(BOND)=25.330 E(ANGL)=27.208 | | E(DIHE)=8.269 E(IMPR)=10.093 E(VDW )=29.490 E(ELEC)=90.256 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13861.432 E(kin)=3425.107 temperature=199.248 | | Etotal =-17286.539 grad(E)=22.091 E(BOND)=1434.083 E(ANGL)=999.922 | | E(DIHE)=2859.397 E(IMPR)=223.431 E(VDW )=1186.302 E(ELEC)=-24102.801 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=106.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13854.128 E(kin)=3444.091 temperature=200.352 | | Etotal =-17298.219 grad(E)=22.257 E(BOND)=1472.072 E(ANGL)=994.455 | | E(DIHE)=2885.349 E(IMPR)=215.390 E(VDW )=1177.191 E(ELEC)=-24143.190 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=93.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.163 E(kin)=22.764 temperature=1.324 | | Etotal =20.987 grad(E)=0.189 E(BOND)=23.717 E(ANGL)=10.130 | | E(DIHE)=10.856 E(IMPR)=7.649 E(VDW )=23.406 E(ELEC)=30.746 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13724.728 E(kin)=3460.675 temperature=201.317 | | Etotal =-17185.403 grad(E)=22.463 E(BOND)=1487.268 E(ANGL)=1011.771 | | E(DIHE)=2888.300 E(IMPR)=218.191 E(VDW )=1180.609 E(ELEC)=-24074.748 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=94.791 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.740 E(kin)=34.753 temperature=2.022 | | Etotal =124.289 grad(E)=0.279 E(BOND)=27.032 E(ANGL)=26.032 | | E(DIHE)=9.446 E(IMPR)=9.557 E(VDW )=27.717 E(ELEC)=89.933 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13855.847 E(kin)=3434.325 temperature=199.784 | | Etotal =-17290.172 grad(E)=22.312 E(BOND)=1452.887 E(ANGL)=1023.338 | | E(DIHE)=2869.632 E(IMPR)=219.620 E(VDW )=1252.601 E(ELEC)=-24211.981 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=96.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13863.087 E(kin)=3437.856 temperature=199.989 | | Etotal =-17300.944 grad(E)=22.273 E(BOND)=1473.573 E(ANGL)=1013.683 | | E(DIHE)=2866.095 E(IMPR)=217.359 E(VDW )=1203.076 E(ELEC)=-24178.779 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=96.592 | | 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)=16.204 E(kin)=22.627 temperature=1.316 | | Etotal =25.848 grad(E)=0.121 E(BOND)=17.918 E(ANGL)=13.313 | | E(DIHE)=5.157 E(IMPR)=5.907 E(VDW )=30.222 E(ELEC)=31.561 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=4.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13759.318 E(kin)=3454.970 temperature=200.985 | | Etotal =-17214.288 grad(E)=22.416 E(BOND)=1483.844 E(ANGL)=1012.249 | | E(DIHE)=2882.749 E(IMPR)=217.983 E(VDW )=1186.226 E(ELEC)=-24100.756 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=95.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.947 E(kin)=33.637 temperature=1.957 | | Etotal =119.398 grad(E)=0.262 E(BOND)=25.758 E(ANGL)=23.521 | | E(DIHE)=12.885 E(IMPR)=8.795 E(VDW )=29.986 E(ELEC)=91.347 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00118 0.00658 0.01337 ang. mom. [amu A/ps] : 151204.01214 14371.45026 132284.44117 kin. ener. [Kcal/mol] : 0.07697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14296.613 E(kin)=2968.176 temperature=172.667 | | Etotal =-17264.789 grad(E)=22.424 E(BOND)=1433.010 E(ANGL)=1059.420 | | E(DIHE)=2869.632 E(IMPR)=228.798 E(VDW )=1252.601 E(ELEC)=-24211.981 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=96.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14729.260 E(kin)=2986.388 temperature=173.726 | | Etotal =-17715.647 grad(E)=21.489 E(BOND)=1401.864 E(ANGL)=915.123 | | E(DIHE)=2856.392 E(IMPR)=197.796 E(VDW )=1210.704 E(ELEC)=-24417.245 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=111.559 | | 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)=-14556.944 E(kin)=3061.344 temperature=178.087 | | Etotal =-17618.288 grad(E)=21.447 E(BOND)=1406.790 E(ANGL)=933.985 | | E(DIHE)=2871.167 E(IMPR)=206.451 E(VDW )=1190.245 E(ELEC)=-24332.505 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=97.791 | | 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)=143.927 E(kin)=33.403 temperature=1.943 | | Etotal =126.757 grad(E)=0.319 E(BOND)=26.053 E(ANGL)=35.256 | | E(DIHE)=6.533 E(IMPR)=7.044 E(VDW )=32.959 E(ELEC)=49.170 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14784.828 E(kin)=3037.662 temperature=176.709 | | Etotal =-17822.490 grad(E)=20.822 E(BOND)=1360.471 E(ANGL)=901.049 | | E(DIHE)=2884.515 E(IMPR)=204.343 E(VDW )=1354.650 E(ELEC)=-24626.406 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=90.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14773.688 E(kin)=3015.480 temperature=175.419 | | Etotal =-17789.167 grad(E)=21.089 E(BOND)=1389.242 E(ANGL)=900.255 | | E(DIHE)=2869.404 E(IMPR)=201.926 E(VDW )=1294.026 E(ELEC)=-24545.082 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=92.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.270 E(kin)=23.729 temperature=1.380 | | Etotal =22.948 grad(E)=0.225 E(BOND)=15.459 E(ANGL)=14.897 | | E(DIHE)=8.195 E(IMPR)=7.192 E(VDW )=47.202 E(ELEC)=61.027 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14665.316 E(kin)=3038.412 temperature=176.753 | | Etotal =-17703.728 grad(E)=21.268 E(BOND)=1398.016 E(ANGL)=917.120 | | E(DIHE)=2870.285 E(IMPR)=204.188 E(VDW )=1242.135 E(ELEC)=-24438.793 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=95.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.059 E(kin)=36.950 temperature=2.149 | | Etotal =124.887 grad(E)=0.329 E(BOND)=23.149 E(ANGL)=31.889 | | E(DIHE)=7.463 E(IMPR)=7.469 E(VDW )=65.953 E(ELEC)=119.868 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14892.066 E(kin)=2992.806 temperature=174.100 | | Etotal =-17884.871 grad(E)=20.912 E(BOND)=1393.831 E(ANGL)=873.008 | | E(DIHE)=2867.433 E(IMPR)=194.877 E(VDW )=1358.970 E(ELEC)=-24682.533 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=97.590 | | 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)=-14843.285 E(kin)=3020.710 temperature=175.723 | | Etotal =-17863.995 grad(E)=20.977 E(BOND)=1388.720 E(ANGL)=893.331 | | E(DIHE)=2873.472 E(IMPR)=197.491 E(VDW )=1355.546 E(ELEC)=-24673.691 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=92.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.789 E(kin)=19.381 temperature=1.127 | | Etotal =37.253 grad(E)=0.130 E(BOND)=13.690 E(ANGL)=17.207 | | E(DIHE)=6.929 E(IMPR)=7.857 E(VDW )=10.303 E(ELEC)=24.971 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14724.639 E(kin)=3032.511 temperature=176.409 | | Etotal =-17757.150 grad(E)=21.171 E(BOND)=1394.917 E(ANGL)=909.190 | | E(DIHE)=2871.348 E(IMPR)=201.956 E(VDW )=1279.939 E(ELEC)=-24517.093 | | E(HARM)=0.000 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=94.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.257 E(kin)=33.242 temperature=1.934 | | Etotal =128.718 grad(E)=0.311 E(BOND)=20.950 E(ANGL)=30.040 | | E(DIHE)=7.443 E(IMPR)=8.230 E(VDW )=76.115 E(ELEC)=148.487 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=7.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14856.784 E(kin)=3040.777 temperature=176.890 | | Etotal =-17897.561 grad(E)=20.912 E(BOND)=1366.043 E(ANGL)=906.698 | | E(DIHE)=2862.250 E(IMPR)=187.807 E(VDW )=1346.691 E(ELEC)=-24670.096 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=94.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14882.454 E(kin)=3005.325 temperature=174.828 | | Etotal =-17887.778 grad(E)=20.914 E(BOND)=1390.531 E(ANGL)=898.096 | | E(DIHE)=2867.462 E(IMPR)=190.500 E(VDW )=1345.617 E(ELEC)=-24683.502 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=94.418 | | 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)=11.530 E(kin)=17.241 temperature=1.003 | | Etotal =20.616 grad(E)=0.130 E(BOND)=15.599 E(ANGL)=18.673 | | E(DIHE)=5.998 E(IMPR)=6.788 E(VDW )=7.217 E(ELEC)=12.344 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14764.093 E(kin)=3025.715 temperature=176.014 | | Etotal =-17789.807 grad(E)=21.107 E(BOND)=1393.821 E(ANGL)=906.417 | | E(DIHE)=2870.376 E(IMPR)=199.092 E(VDW )=1296.359 E(ELEC)=-24558.695 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=94.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.326 E(kin)=32.275 temperature=1.878 | | Etotal =125.427 grad(E)=0.298 E(BOND)=19.840 E(ANGL)=28.054 | | E(DIHE)=7.305 E(IMPR)=9.324 E(VDW )=71.881 E(ELEC)=147.535 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00554 0.01973 -0.01786 ang. mom. [amu A/ps] : 86598.55306 -16727.77440 197856.45822 kin. ener. [Kcal/mol] : 0.25456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15343.403 E(kin)=2525.016 temperature=146.887 | | Etotal =-17868.419 grad(E)=21.050 E(BOND)=1356.197 E(ANGL)=938.030 | | E(DIHE)=2862.250 E(IMPR)=195.461 E(VDW )=1346.691 E(ELEC)=-24670.096 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=94.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15729.961 E(kin)=2595.243 temperature=150.972 | | Etotal =-18325.204 grad(E)=19.769 E(BOND)=1295.267 E(ANGL)=798.503 | | E(DIHE)=2857.822 E(IMPR)=185.176 E(VDW )=1354.454 E(ELEC)=-24916.656 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=92.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15558.402 E(kin)=2627.204 temperature=152.832 | | Etotal =-18185.606 grad(E)=19.880 E(BOND)=1305.522 E(ANGL)=829.572 | | E(DIHE)=2864.331 E(IMPR)=185.309 E(VDW )=1313.276 E(ELEC)=-24785.170 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=92.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.008 E(kin)=28.763 temperature=1.673 | | Etotal =113.525 grad(E)=0.434 E(BOND)=16.573 E(ANGL)=35.585 | | E(DIHE)=6.001 E(IMPR)=6.547 E(VDW )=21.215 E(ELEC)=76.260 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=3.863 | | 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 797338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15773.081 E(kin)=2604.270 temperature=151.497 | | Etotal =-18377.351 grad(E)=19.269 E(BOND)=1298.562 E(ANGL)=773.370 | | E(DIHE)=2859.147 E(IMPR)=176.670 E(VDW )=1460.765 E(ELEC)=-25044.211 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=89.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15753.818 E(kin)=2583.031 temperature=150.262 | | Etotal =-18336.849 grad(E)=19.538 E(BOND)=1292.798 E(ANGL)=798.583 | | E(DIHE)=2864.618 E(IMPR)=181.346 E(VDW )=1410.916 E(ELEC)=-24983.732 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=91.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.244 E(kin)=20.291 temperature=1.180 | | Etotal =23.247 grad(E)=0.274 E(BOND)=14.806 E(ANGL)=19.455 | | E(DIHE)=5.352 E(IMPR)=5.922 E(VDW )=27.273 E(ELEC)=36.908 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15656.110 E(kin)=2605.117 temperature=151.547 | | Etotal =-18261.227 grad(E)=19.709 E(BOND)=1299.160 E(ANGL)=814.078 | | E(DIHE)=2864.474 E(IMPR)=183.327 E(VDW )=1362.096 E(ELEC)=-24884.451 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=92.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.579 E(kin)=33.277 temperature=1.936 | | Etotal =111.502 grad(E)=0.401 E(BOND)=16.953 E(ANGL)=32.596 | | E(DIHE)=5.688 E(IMPR)=6.549 E(VDW )=54.593 E(ELEC)=115.955 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15796.323 E(kin)=2555.541 temperature=148.663 | | Etotal =-18351.864 grad(E)=19.327 E(BOND)=1272.697 E(ANGL)=785.986 | | E(DIHE)=2854.415 E(IMPR)=194.037 E(VDW )=1393.254 E(ELEC)=-24953.508 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=94.422 | | 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)=-15803.597 E(kin)=2580.210 temperature=150.098 | | Etotal =-18383.807 grad(E)=19.451 E(BOND)=1285.314 E(ANGL)=790.317 | | E(DIHE)=2853.008 E(IMPR)=178.422 E(VDW )=1386.029 E(ELEC)=-24974.184 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=90.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.517 E(kin)=22.668 temperature=1.319 | | Etotal =24.711 grad(E)=0.275 E(BOND)=14.474 E(ANGL)=19.779 | | E(DIHE)=5.068 E(IMPR)=6.930 E(VDW )=30.394 E(ELEC)=30.743 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=2.762 | | 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)=-15705.272 E(kin)=2596.815 temperature=151.064 | | Etotal =-18302.087 grad(E)=19.623 E(BOND)=1294.545 E(ANGL)=806.157 | | E(DIHE)=2860.652 E(IMPR)=181.692 E(VDW )=1370.074 E(ELEC)=-24914.362 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=91.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.841 E(kin)=32.363 temperature=1.883 | | Etotal =108.771 grad(E)=0.384 E(BOND)=17.437 E(ANGL)=31.051 | | E(DIHE)=7.704 E(IMPR)=7.068 E(VDW )=49.215 E(ELEC)=105.205 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=3.357 | | 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 797957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15847.386 E(kin)=2586.973 temperature=150.491 | | Etotal =-18434.359 grad(E)=19.220 E(BOND)=1267.372 E(ANGL)=813.912 | | E(DIHE)=2859.105 E(IMPR)=176.521 E(VDW )=1321.708 E(ELEC)=-24969.213 | | E(HARM)=0.000 E(CDIH)=5.448 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15793.201 E(kin)=2585.765 temperature=150.421 | | Etotal =-18378.967 grad(E)=19.471 E(BOND)=1281.242 E(ANGL)=804.287 | | E(DIHE)=2856.526 E(IMPR)=177.096 E(VDW )=1376.225 E(ELEC)=-24973.335 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=92.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.217 E(kin)=24.018 temperature=1.397 | | Etotal =37.976 grad(E)=0.277 E(BOND)=11.381 E(ANGL)=19.199 | | E(DIHE)=4.186 E(IMPR)=6.793 E(VDW )=31.455 E(ELEC)=10.950 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.426 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15727.255 E(kin)=2594.053 temperature=150.903 | | Etotal =-18321.307 grad(E)=19.585 E(BOND)=1291.219 E(ANGL)=805.690 | | E(DIHE)=2859.621 E(IMPR)=180.543 E(VDW )=1371.612 E(ELEC)=-24929.105 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=91.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.887 E(kin)=30.865 temperature=1.795 | | Etotal =101.696 grad(E)=0.366 E(BOND)=17.135 E(ANGL)=28.565 | | E(DIHE)=7.217 E(IMPR)=7.277 E(VDW )=45.509 E(ELEC)=94.780 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=3.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.01524 -0.02531 -0.01319 ang. mom. [amu A/ps] : -35811.25925 66376.10330 87852.73204 kin. ener. [Kcal/mol] : 0.36081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16237.884 E(kin)=2160.691 temperature=125.693 | | Etotal =-18398.575 grad(E)=19.417 E(BOND)=1267.372 E(ANGL)=843.472 | | E(DIHE)=2859.105 E(IMPR)=182.745 E(VDW )=1321.708 E(ELEC)=-24969.213 | | E(HARM)=0.000 E(CDIH)=5.448 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 | ------------------------------------------------------------------------------- NBONDS: found 798847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16698.526 E(kin)=2149.631 temperature=125.050 | | Etotal =-18848.157 grad(E)=18.124 E(BOND)=1159.052 E(ANGL)=718.409 | | E(DIHE)=2862.459 E(IMPR)=180.424 E(VDW )=1376.112 E(ELEC)=-25245.257 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=95.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16530.135 E(kin)=2204.515 temperature=128.243 | | Etotal =-18734.650 grad(E)=18.308 E(BOND)=1195.500 E(ANGL)=741.517 | | E(DIHE)=2858.119 E(IMPR)=170.293 E(VDW )=1346.691 E(ELEC)=-25149.334 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=95.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.834 E(kin)=35.222 temperature=2.049 | | Etotal =113.202 grad(E)=0.307 E(BOND)=23.771 E(ANGL)=29.155 | | E(DIHE)=5.017 E(IMPR)=8.623 E(VDW )=17.048 E(ELEC)=81.966 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16764.251 E(kin)=2148.415 temperature=124.979 | | Etotal =-18912.666 grad(E)=17.860 E(BOND)=1199.681 E(ANGL)=698.521 | | E(DIHE)=2866.544 E(IMPR)=156.690 E(VDW )=1526.143 E(ELEC)=-25460.337 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=90.385 | | 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)=-16748.993 E(kin)=2156.594 temperature=125.455 | | Etotal =-18905.587 grad(E)=17.874 E(BOND)=1177.446 E(ANGL)=703.801 | | E(DIHE)=2866.122 E(IMPR)=165.816 E(VDW )=1443.909 E(ELEC)=-25360.700 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=90.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.604 E(kin)=17.141 temperature=0.997 | | Etotal =19.697 grad(E)=0.129 E(BOND)=18.706 E(ANGL)=10.095 | | E(DIHE)=4.797 E(IMPR)=7.763 E(VDW )=41.844 E(ELEC)=52.702 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=4.095 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16639.564 E(kin)=2180.555 temperature=126.849 | | Etotal =-18820.119 grad(E)=18.091 E(BOND)=1186.473 E(ANGL)=722.659 | | E(DIHE)=2862.121 E(IMPR)=168.054 E(VDW )=1395.300 E(ELEC)=-25255.017 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=93.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.731 E(kin)=36.624 temperature=2.131 | | Etotal =117.925 grad(E)=0.320 E(BOND)=23.216 E(ANGL)=28.837 | | E(DIHE)=6.333 E(IMPR)=8.504 E(VDW )=58.169 E(ELEC)=126.162 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16807.845 E(kin)=2147.616 temperature=124.933 | | Etotal =-18955.461 grad(E)=17.660 E(BOND)=1187.169 E(ANGL)=713.021 | | E(DIHE)=2862.195 E(IMPR)=161.641 E(VDW )=1516.050 E(ELEC)=-25505.321 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=99.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16776.667 E(kin)=2154.028 temperature=125.306 | | Etotal =-18930.695 grad(E)=17.782 E(BOND)=1181.829 E(ANGL)=709.128 | | E(DIHE)=2865.007 E(IMPR)=166.049 E(VDW )=1502.988 E(ELEC)=-25457.023 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=95.005 | | 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)=15.825 E(kin)=14.679 temperature=0.854 | | Etotal =22.328 grad(E)=0.105 E(BOND)=14.499 E(ANGL)=10.469 | | E(DIHE)=5.635 E(IMPR)=5.370 E(VDW )=11.972 E(ELEC)=17.414 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16685.265 E(kin)=2171.713 temperature=126.334 | | Etotal =-18856.978 grad(E)=17.988 E(BOND)=1184.925 E(ANGL)=718.148 | | E(DIHE)=2863.083 E(IMPR)=167.386 E(VDW )=1431.196 E(ELEC)=-25322.352 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=93.869 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.151 E(kin)=33.502 temperature=1.949 | | Etotal =110.246 grad(E)=0.305 E(BOND)=20.837 E(ANGL)=25.132 | | E(DIHE)=6.259 E(IMPR)=7.663 E(VDW )=69.861 E(ELEC)=140.643 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16768.536 E(kin)=2155.384 temperature=125.385 | | Etotal =-18923.921 grad(E)=17.673 E(BOND)=1186.515 E(ANGL)=721.356 | | E(DIHE)=2854.300 E(IMPR)=171.210 E(VDW )=1492.645 E(ELEC)=-25457.033 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=101.080 | | 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)=-16787.159 E(kin)=2144.055 temperature=124.725 | | Etotal =-18931.214 grad(E)=17.787 E(BOND)=1181.551 E(ANGL)=720.087 | | E(DIHE)=2857.874 E(IMPR)=166.924 E(VDW )=1502.494 E(ELEC)=-25463.349 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=95.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.816 E(kin)=8.800 temperature=0.512 | | Etotal =12.971 grad(E)=0.120 E(BOND)=18.402 E(ANGL)=9.513 | | E(DIHE)=3.949 E(IMPR)=6.506 E(VDW )=16.646 E(ELEC)=23.082 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16710.738 E(kin)=2164.798 temperature=125.932 | | Etotal =-18875.537 grad(E)=17.938 E(BOND)=1184.082 E(ANGL)=718.633 | | E(DIHE)=2861.780 E(IMPR)=167.270 E(VDW )=1449.021 E(ELEC)=-25357.601 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=94.236 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.801 E(kin)=31.695 temperature=1.844 | | Etotal =100.950 grad(E)=0.285 E(BOND)=20.308 E(ANGL)=22.294 | | E(DIHE)=6.194 E(IMPR)=7.393 E(VDW )=68.431 E(ELEC)=136.733 | | E(HARM)=0.000 E(CDIH)=1.595 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00219 -0.01464 0.02296 ang. mom. [amu A/ps] : 131161.57492 49210.88700 17053.36360 kin. ener. [Kcal/mol] : 0.25713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17166.146 E(kin)=1734.007 temperature=100.872 | | Etotal =-18900.153 grad(E)=17.796 E(BOND)=1186.515 E(ANGL)=745.124 | | E(DIHE)=2854.300 E(IMPR)=171.210 E(VDW )=1492.645 E(ELEC)=-25457.033 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=101.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17643.764 E(kin)=1746.197 temperature=101.581 | | Etotal =-19389.961 grad(E)=16.031 E(BOND)=1073.855 E(ANGL)=611.879 | | E(DIHE)=2862.339 E(IMPR)=143.502 E(VDW )=1504.388 E(ELEC)=-25685.706 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=91.851 | | 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)=-17474.643 E(kin)=1777.249 temperature=103.387 | | Etotal =-19251.892 grad(E)=16.449 E(BOND)=1099.559 E(ANGL)=646.881 | | E(DIHE)=2858.985 E(IMPR)=153.023 E(VDW )=1477.393 E(ELEC)=-25589.384 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=93.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.244 E(kin)=34.654 temperature=2.016 | | Etotal =118.369 grad(E)=0.379 E(BOND)=22.246 E(ANGL)=32.325 | | E(DIHE)=3.358 E(IMPR)=6.439 E(VDW )=17.042 E(ELEC)=64.685 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17720.376 E(kin)=1731.077 temperature=100.701 | | Etotal =-19451.453 grad(E)=15.746 E(BOND)=1084.724 E(ANGL)=582.438 | | E(DIHE)=2860.759 E(IMPR)=135.631 E(VDW )=1621.288 E(ELEC)=-25837.595 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=93.734 | | 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)=-17692.088 E(kin)=1727.651 temperature=100.502 | | Etotal =-19419.739 grad(E)=15.948 E(BOND)=1077.057 E(ANGL)=603.976 | | E(DIHE)=2863.142 E(IMPR)=139.446 E(VDW )=1566.903 E(ELEC)=-25766.111 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=89.447 | | 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)=18.007 E(kin)=12.918 temperature=0.752 | | Etotal =18.501 grad(E)=0.158 E(BOND)=16.924 E(ANGL)=12.366 | | E(DIHE)=2.710 E(IMPR)=4.609 E(VDW )=35.434 E(ELEC)=49.798 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17583.365 E(kin)=1752.450 temperature=101.945 | | Etotal =-19335.815 grad(E)=16.198 E(BOND)=1088.308 E(ANGL)=625.428 | | E(DIHE)=2861.064 E(IMPR)=146.234 E(VDW )=1522.148 E(ELEC)=-25677.747 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=91.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.587 E(kin)=36.040 temperature=2.097 | | Etotal =119.247 grad(E)=0.383 E(BOND)=22.743 E(ANGL)=32.544 | | E(DIHE)=3.692 E(IMPR)=8.799 E(VDW )=52.688 E(ELEC)=105.546 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17730.751 E(kin)=1728.823 temperature=100.570 | | Etotal =-19459.575 grad(E)=15.875 E(BOND)=1079.367 E(ANGL)=589.034 | | E(DIHE)=2866.513 E(IMPR)=138.153 E(VDW )=1520.933 E(ELEC)=-25750.349 | | E(HARM)=0.000 E(CDIH)=6.665 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17725.163 E(kin)=1720.728 temperature=100.099 | | Etotal =-19445.891 grad(E)=15.856 E(BOND)=1073.853 E(ANGL)=597.129 | | E(DIHE)=2863.540 E(IMPR)=140.644 E(VDW )=1576.136 E(ELEC)=-25794.367 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=91.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.152 E(kin)=14.161 temperature=0.824 | | Etotal =14.325 grad(E)=0.155 E(BOND)=15.223 E(ANGL)=9.342 | | E(DIHE)=3.644 E(IMPR)=4.870 E(VDW )=27.352 E(ELEC)=26.223 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17630.631 E(kin)=1741.876 temperature=101.330 | | Etotal =-19372.507 grad(E)=16.084 E(BOND)=1083.490 E(ANGL)=615.995 | | E(DIHE)=2861.889 E(IMPR)=144.371 E(VDW )=1540.144 E(ELEC)=-25716.621 | | E(HARM)=0.000 E(CDIH)=6.745 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 150 steps ----------------------- | E(kin)+E(total)=139.970 E(kin)=34.006 temperature=1.978 | | Etotal =110.639 grad(E)=0.363 E(BOND)=21.645 E(ANGL)=30.218 | | E(DIHE)=3.857 E(IMPR)=8.153 E(VDW )=52.419 E(ELEC)=103.335 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.516 | | 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 804906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17720.938 E(kin)=1716.354 temperature=99.845 | | Etotal =-19437.292 grad(E)=15.900 E(BOND)=1100.522 E(ANGL)=609.684 | | E(DIHE)=2863.762 E(IMPR)=139.968 E(VDW )=1501.238 E(ELEC)=-25753.220 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=94.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17729.563 E(kin)=1717.270 temperature=99.898 | | Etotal =-19446.833 grad(E)=15.852 E(BOND)=1073.302 E(ANGL)=613.317 | | E(DIHE)=2860.972 E(IMPR)=138.339 E(VDW )=1519.108 E(ELEC)=-25749.236 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=91.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.539 E(kin)=12.033 temperature=0.700 | | Etotal =13.916 grad(E)=0.124 E(BOND)=14.253 E(ANGL)=12.979 | | E(DIHE)=6.002 E(IMPR)=5.434 E(VDW )=13.331 E(ELEC)=18.474 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17655.364 E(kin)=1735.724 temperature=100.972 | | Etotal =-19391.089 grad(E)=16.026 E(BOND)=1080.943 E(ANGL)=615.325 | | E(DIHE)=2861.660 E(IMPR)=142.863 E(VDW )=1534.885 E(ELEC)=-25724.775 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=91.452 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.619 E(kin)=31.891 temperature=1.855 | | Etotal =101.316 grad(E)=0.336 E(BOND)=20.534 E(ANGL)=26.987 | | E(DIHE)=4.508 E(IMPR)=8.004 E(VDW )=46.779 E(ELEC)=91.068 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=3.482 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.00591 -0.01220 0.01372 ang. mom. [amu A/ps] : 2740.25046 -27910.88954 -13365.57528 kin. ener. [Kcal/mol] : 0.12820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18150.458 E(kin)=1286.834 temperature=74.859 | | Etotal =-19437.292 grad(E)=15.900 E(BOND)=1100.522 E(ANGL)=609.684 | | E(DIHE)=2863.762 E(IMPR)=139.968 E(VDW )=1501.238 E(ELEC)=-25753.220 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=94.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18597.069 E(kin)=1324.527 temperature=77.051 | | Etotal =-19921.596 grad(E)=13.932 E(BOND)=993.896 E(ANGL)=505.788 | | E(DIHE)=2869.154 E(IMPR)=113.911 E(VDW )=1564.631 E(ELEC)=-26068.356 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=92.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18418.942 E(kin)=1344.332 temperature=78.203 | | Etotal =-19763.274 grad(E)=14.432 E(BOND)=992.410 E(ANGL)=540.954 | | E(DIHE)=2862.005 E(IMPR)=124.695 E(VDW )=1500.390 E(ELEC)=-25880.338 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=90.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.239 E(kin)=25.796 temperature=1.501 | | Etotal =118.400 grad(E)=0.416 E(BOND)=19.840 E(ANGL)=24.256 | | E(DIHE)=4.585 E(IMPR)=6.289 E(VDW )=24.663 E(ELEC)=96.449 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.974 | | 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 806437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18645.642 E(kin)=1296.403 temperature=75.415 | | Etotal =-19942.044 grad(E)=13.776 E(BOND)=999.322 E(ANGL)=504.020 | | E(DIHE)=2859.153 E(IMPR)=119.182 E(VDW )=1645.432 E(ELEC)=-26160.598 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=83.860 | | 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)=-18636.564 E(kin)=1294.129 temperature=75.283 | | Etotal =-19930.693 grad(E)=13.883 E(BOND)=976.500 E(ANGL)=515.678 | | E(DIHE)=2861.318 E(IMPR)=118.795 E(VDW )=1613.140 E(ELEC)=-26109.910 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=88.466 | | 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)=11.811 E(kin)=13.888 temperature=0.808 | | Etotal =14.232 grad(E)=0.198 E(BOND)=16.021 E(ANGL)=8.644 | | E(DIHE)=4.357 E(IMPR)=3.559 E(VDW )=15.594 E(ELEC)=23.113 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18527.753 E(kin)=1319.231 temperature=76.743 | | Etotal =-19846.984 grad(E)=14.158 E(BOND)=984.455 E(ANGL)=528.316 | | E(DIHE)=2861.661 E(IMPR)=121.745 E(VDW )=1556.765 E(ELEC)=-25995.124 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=89.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.568 E(kin)=32.546 temperature=1.893 | | Etotal =118.819 grad(E)=0.426 E(BOND)=19.709 E(ANGL)=22.164 | | E(DIHE)=4.486 E(IMPR)=5.900 E(VDW )=60.032 E(ELEC)=134.514 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18665.044 E(kin)=1290.008 temperature=75.043 | | Etotal =-19955.051 grad(E)=13.744 E(BOND)=976.751 E(ANGL)=487.366 | | E(DIHE)=2858.839 E(IMPR)=123.639 E(VDW )=1575.960 E(ELEC)=-26076.922 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=95.055 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18658.459 E(kin)=1291.639 temperature=75.138 | | Etotal =-19950.098 grad(E)=13.807 E(BOND)=973.111 E(ANGL)=508.244 | | E(DIHE)=2856.852 E(IMPR)=121.707 E(VDW )=1605.091 E(ELEC)=-26109.893 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=89.360 | | 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)=5.092 E(kin)=8.020 temperature=0.467 | | Etotal =8.217 grad(E)=0.112 E(BOND)=14.625 E(ANGL)=8.385 | | E(DIHE)=3.207 E(IMPR)=3.557 E(VDW )=25.459 E(ELEC)=30.471 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18571.322 E(kin)=1310.034 temperature=76.208 | | Etotal =-19881.355 grad(E)=14.041 E(BOND)=980.674 E(ANGL)=521.626 | | E(DIHE)=2860.058 E(IMPR)=121.732 E(VDW )=1572.874 E(ELEC)=-26033.381 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=89.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.910 E(kin)=29.946 temperature=1.742 | | Etotal =108.615 grad(E)=0.391 E(BOND)=18.943 E(ANGL)=20.987 | | E(DIHE)=4.689 E(IMPR)=5.237 E(VDW )=56.015 E(ELEC)=123.690 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18635.501 E(kin)=1261.150 temperature=73.364 | | Etotal =-19896.651 grad(E)=14.179 E(BOND)=990.573 E(ANGL)=551.248 | | E(DIHE)=2843.228 E(IMPR)=124.569 E(VDW )=1602.706 E(ELEC)=-26112.139 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=98.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18655.781 E(kin)=1285.313 temperature=74.770 | | Etotal =-19941.093 grad(E)=13.801 E(BOND)=974.473 E(ANGL)=523.133 | | E(DIHE)=2853.605 E(IMPR)=123.641 E(VDW )=1581.666 E(ELEC)=-26093.464 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=90.162 | | 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)=6.918 E(kin)=8.290 temperature=0.482 | | Etotal =12.773 grad(E)=0.114 E(BOND)=12.973 E(ANGL)=13.479 | | E(DIHE)=3.467 E(IMPR)=3.700 E(VDW )=7.877 E(ELEC)=17.122 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18592.436 E(kin)=1303.853 temperature=75.849 | | Etotal =-19896.290 grad(E)=13.981 E(BOND)=979.124 E(ANGL)=522.002 | | E(DIHE)=2858.445 E(IMPR)=122.210 E(VDW )=1575.072 E(ELEC)=-26048.401 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=89.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.649 E(kin)=28.361 temperature=1.650 | | Etotal =97.764 grad(E)=0.358 E(BOND)=17.844 E(ANGL)=19.396 | | E(DIHE)=5.225 E(IMPR)=4.968 E(VDW )=48.818 E(ELEC)=110.565 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=3.540 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : -0.00223 -0.00038 -0.00194 ang. mom. [amu A/ps] : -14126.19489 18576.96366 106235.70350 kin. ener. [Kcal/mol] : 0.00306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19025.083 E(kin)=871.568 temperature=50.701 | | Etotal =-19896.651 grad(E)=14.179 E(BOND)=990.573 E(ANGL)=551.248 | | E(DIHE)=2843.228 E(IMPR)=124.569 E(VDW )=1602.706 E(ELEC)=-26112.139 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=98.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19526.820 E(kin)=880.970 temperature=51.248 | | Etotal =-20407.790 grad(E)=11.469 E(BOND)=898.347 E(ANGL)=410.925 | | E(DIHE)=2854.709 E(IMPR)=105.896 E(VDW )=1639.256 E(ELEC)=-26413.025 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=90.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19344.894 E(kin)=920.593 temperature=53.553 | | Etotal =-20265.488 grad(E)=11.946 E(BOND)=897.964 E(ANGL)=453.449 | | E(DIHE)=2848.332 E(IMPR)=106.189 E(VDW )=1585.060 E(ELEC)=-26250.372 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=88.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.632 E(kin)=34.262 temperature=1.993 | | Etotal =120.833 grad(E)=0.588 E(BOND)=23.565 E(ANGL)=24.952 | | E(DIHE)=2.252 E(IMPR)=5.254 E(VDW )=26.216 E(ELEC)=92.502 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19599.677 E(kin)=871.026 temperature=50.670 | | Etotal =-20470.702 grad(E)=10.975 E(BOND)=892.226 E(ANGL)=401.623 | | E(DIHE)=2853.585 E(IMPR)=94.702 E(VDW )=1715.850 E(ELEC)=-26523.527 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=88.308 | | 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)=-19573.005 E(kin)=867.762 temperature=50.480 | | Etotal =-20440.767 grad(E)=11.247 E(BOND)=876.647 E(ANGL)=416.640 | | E(DIHE)=2850.944 E(IMPR)=98.260 E(VDW )=1692.610 E(ELEC)=-26470.414 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=89.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.794 E(kin)=10.748 temperature=0.625 | | Etotal =17.695 grad(E)=0.223 E(BOND)=13.696 E(ANGL)=8.531 | | E(DIHE)=2.601 E(IMPR)=2.866 E(VDW )=25.976 E(ELEC)=37.981 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19458.950 E(kin)=894.178 temperature=52.017 | | Etotal =-20353.127 grad(E)=11.596 E(BOND)=887.306 E(ANGL)=435.045 | | E(DIHE)=2849.638 E(IMPR)=102.224 E(VDW )=1638.835 E(ELEC)=-26360.393 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=89.318 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.604 E(kin)=36.640 temperature=2.131 | | Etotal =123.035 grad(E)=0.565 E(BOND)=22.024 E(ANGL)=26.200 | | E(DIHE)=2.761 E(IMPR)=5.799 E(VDW )=59.773 E(ELEC)=130.783 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19596.936 E(kin)=868.128 temperature=50.501 | | Etotal =-20465.065 grad(E)=11.107 E(BOND)=880.159 E(ANGL)=405.383 | | E(DIHE)=2856.252 E(IMPR)=91.288 E(VDW )=1634.717 E(ELEC)=-26425.870 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=87.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19600.203 E(kin)=859.227 temperature=49.984 | | Etotal =-20459.429 grad(E)=11.167 E(BOND)=869.380 E(ANGL)=414.225 | | E(DIHE)=2852.246 E(IMPR)=96.204 E(VDW )=1673.174 E(ELEC)=-26456.628 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=87.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.301 E(kin)=7.563 temperature=0.440 | | Etotal =8.097 grad(E)=0.141 E(BOND)=9.535 E(ANGL)=6.139 | | E(DIHE)=2.636 E(IMPR)=3.068 E(VDW )=20.760 E(ELEC)=25.287 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.677 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19506.034 E(kin)=882.527 temperature=51.339 | | Etotal =-20388.561 grad(E)=11.453 E(BOND)=881.331 E(ANGL)=428.105 | | E(DIHE)=2850.507 E(IMPR)=100.217 E(VDW )=1650.281 E(ELEC)=-26392.471 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=88.554 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.455 E(kin)=34.432 temperature=2.003 | | Etotal =112.360 grad(E)=0.511 E(BOND)=20.618 E(ANGL)=23.801 | | E(DIHE)=2.985 E(IMPR)=5.797 E(VDW )=52.797 E(ELEC)=116.936 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=2.424 | | 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 811350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19555.348 E(kin)=846.499 temperature=49.243 | | Etotal =-20401.846 grad(E)=11.492 E(BOND)=900.550 E(ANGL)=425.948 | | E(DIHE)=2849.631 E(IMPR)=95.988 E(VDW )=1588.295 E(ELEC)=-26356.434 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=88.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19577.864 E(kin)=854.122 temperature=49.687 | | Etotal =-20431.986 grad(E)=11.232 E(BOND)=869.165 E(ANGL)=420.272 | | E(DIHE)=2850.327 E(IMPR)=96.905 E(VDW )=1609.190 E(ELEC)=-26369.492 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=86.906 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.037 E(kin)=6.427 temperature=0.374 | | Etotal =15.690 grad(E)=0.111 E(BOND)=11.914 E(ANGL)=6.820 | | E(DIHE)=2.619 E(IMPR)=3.253 E(VDW )=11.974 E(ELEC)=23.474 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.695 | | 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)=-19523.992 E(kin)=875.426 temperature=50.926 | | Etotal =-20399.417 grad(E)=11.398 E(BOND)=878.289 E(ANGL)=426.147 | | E(DIHE)=2850.462 E(IMPR)=99.389 E(VDW )=1640.009 E(ELEC)=-26386.726 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=88.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.262 E(kin)=32.415 temperature=1.886 | | Etotal =99.417 grad(E)=0.456 E(BOND)=19.546 E(ANGL)=21.166 | | E(DIHE)=2.899 E(IMPR)=5.469 E(VDW )=49.428 E(ELEC)=102.432 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> angle (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 5767 SELRPN: 979 atoms have been selected out of 5767 SELRPN: 979 atoms have been selected out of 5767 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 SELRPN: 5767 atoms have been selected out of 5767 PARRDR> !VAL: stereo CB PARRDR> improper (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 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 SELRPN: 10 atoms have been selected out of 5767 PARRDR> !THR: stereo CB PARRDR> improper (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 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 SELRPN: 7 atoms have been selected out of 5767 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 SELRPN: 12 atoms have been selected out of 5767 PARRDR> !ILE: chirality CB PARRDR> improper (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 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 SELRPN: 5 atoms have been selected out of 5767 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 119 atoms have been selected out of 5767 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 SELRPN: 124 atoms have been selected out of 5767 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5767 atoms have been selected out of 5767 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17301 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00283 0.00394 0.00846 ang. mom. [amu A/ps] : 16916.26147 -6555.28597 -41300.68057 kin. ener. [Kcal/mol] : 0.03279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19975.425 E(kin)=426.421 temperature=24.806 | | Etotal =-20401.846 grad(E)=11.492 E(BOND)=900.550 E(ANGL)=425.948 | | E(DIHE)=2849.631 E(IMPR)=95.988 E(VDW )=1588.295 E(ELEC)=-26356.434 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=88.585 | | 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 811963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20449.775 E(kin)=451.392 temperature=26.259 | | Etotal =-20901.167 grad(E)=7.983 E(BOND)=781.654 E(ANGL)=319.166 | | E(DIHE)=2846.774 E(IMPR)=70.463 E(VDW )=1652.910 E(ELEC)=-26662.367 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=86.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20278.049 E(kin)=487.813 temperature=28.377 | | Etotal =-20765.862 grad(E)=8.643 E(BOND)=786.045 E(ANGL)=346.522 | | E(DIHE)=2843.803 E(IMPR)=78.907 E(VDW )=1592.759 E(ELEC)=-26504.681 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=86.390 | | 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)=144.822 E(kin)=32.960 temperature=1.917 | | Etotal =118.823 grad(E)=0.744 E(BOND)=21.670 E(ANGL)=24.378 | | E(DIHE)=1.798 E(IMPR)=4.061 E(VDW )=28.116 E(ELEC)=96.624 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.718 | | 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 812610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20501.744 E(kin)=432.012 temperature=25.131 | | Etotal =-20933.755 grad(E)=7.603 E(BOND)=787.382 E(ANGL)=298.914 | | E(DIHE)=2847.874 E(IMPR)=75.822 E(VDW )=1781.136 E(ELEC)=-26818.363 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=89.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20484.816 E(kin)=435.422 temperature=25.330 | | Etotal =-20920.237 grad(E)=7.786 E(BOND)=769.759 E(ANGL)=319.940 | | E(DIHE)=2846.962 E(IMPR)=73.394 E(VDW )=1725.371 E(ELEC)=-26745.838 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=86.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.506 E(kin)=9.372 temperature=0.545 | | Etotal =13.686 grad(E)=0.270 E(BOND)=11.979 E(ANGL)=7.116 | | E(DIHE)=0.915 E(IMPR)=2.186 E(VDW )=35.469 E(ELEC)=47.977 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.400 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20381.432 E(kin)=461.617 temperature=26.854 | | Etotal =-20843.050 grad(E)=8.215 E(BOND)=777.902 E(ANGL)=333.231 | | E(DIHE)=2845.383 E(IMPR)=76.150 E(VDW )=1659.065 E(ELEC)=-26625.260 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=86.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.829 E(kin)=35.683 temperature=2.076 | | Etotal =114.503 grad(E)=0.705 E(BOND)=19.309 E(ANGL)=22.341 | | E(DIHE)=2.128 E(IMPR)=4.270 E(VDW )=73.626 E(ELEC)=142.682 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20492.836 E(kin)=433.793 temperature=25.235 | | Etotal =-20926.629 grad(E)=7.741 E(BOND)=780.626 E(ANGL)=317.974 | | E(DIHE)=2847.911 E(IMPR)=76.656 E(VDW )=1741.787 E(ELEC)=-26781.873 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=86.138 | | 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)=-20500.587 E(kin)=428.839 temperature=24.947 | | Etotal =-20929.426 grad(E)=7.721 E(BOND)=770.758 E(ANGL)=319.040 | | E(DIHE)=2843.192 E(IMPR)=73.888 E(VDW )=1759.280 E(ELEC)=-26788.389 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=89.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.229 E(kin)=5.522 temperature=0.321 | | Etotal =6.652 grad(E)=0.127 E(BOND)=11.887 E(ANGL)=5.176 | | E(DIHE)=2.445 E(IMPR)=1.663 E(VDW )=11.228 E(ELEC)=14.522 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20421.151 E(kin)=450.691 temperature=26.218 | | Etotal =-20871.842 grad(E)=8.050 E(BOND)=775.521 E(ANGL)=328.501 | | E(DIHE)=2844.652 E(IMPR)=75.396 E(VDW )=1692.470 E(ELEC)=-26679.636 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=87.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.666 E(kin)=33.133 temperature=1.927 | | Etotal =102.046 grad(E)=0.625 E(BOND)=17.521 E(ANGL)=19.658 | | E(DIHE)=2.466 E(IMPR)=3.770 E(VDW )=76.731 E(ELEC)=139.843 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=2.117 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 814608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20454.162 E(kin)=415.532 temperature=24.173 | | Etotal =-20869.695 grad(E)=8.175 E(BOND)=789.607 E(ANGL)=339.565 | | E(DIHE)=2838.263 E(IMPR)=79.509 E(VDW )=1723.476 E(ELEC)=-26735.024 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=90.784 | | 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)=-20478.086 E(kin)=424.741 temperature=24.708 | | Etotal =-20902.827 grad(E)=7.821 E(BOND)=771.121 E(ANGL)=327.303 | | E(DIHE)=2843.720 E(IMPR)=77.671 E(VDW )=1712.698 E(ELEC)=-26726.442 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=87.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.774 E(kin)=4.397 temperature=0.256 | | Etotal =14.222 grad(E)=0.130 E(BOND)=11.030 E(ANGL)=3.801 | | E(DIHE)=1.732 E(IMPR)=1.878 E(VDW )=13.888 E(ELEC)=25.013 | | E(HARM)=0.000 E(CDIH)=0.435 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20435.384 E(kin)=444.204 temperature=25.841 | | Etotal =-20879.588 grad(E)=7.993 E(BOND)=774.421 E(ANGL)=328.201 | | E(DIHE)=2844.419 E(IMPR)=75.965 E(VDW )=1697.527 E(ELEC)=-26691.337 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=87.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.809 E(kin)=30.894 temperature=1.797 | | Etotal =89.670 grad(E)=0.554 E(BOND)=16.257 E(ANGL)=17.138 | | E(DIHE)=2.339 E(IMPR)=3.537 E(VDW )=67.385 E(ELEC)=123.427 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=2.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.26755 13.47814 16.38320 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17301 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20869.695 grad(E)=8.175 E(BOND)=789.607 E(ANGL)=339.565 | | E(DIHE)=2838.263 E(IMPR)=79.509 E(VDW )=1723.476 E(ELEC)=-26735.024 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=90.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20877.749 grad(E)=7.934 E(BOND)=785.633 E(ANGL)=336.117 | | E(DIHE)=2838.260 E(IMPR)=78.914 E(VDW )=1723.319 E(ELEC)=-26734.875 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=90.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20939.319 grad(E)=5.890 E(BOND)=754.281 E(ANGL)=310.348 | | E(DIHE)=2838.284 E(IMPR)=74.637 E(VDW )=1721.992 E(ELEC)=-26733.538 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=90.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21007.427 grad(E)=4.317 E(BOND)=709.705 E(ANGL)=287.812 | | E(DIHE)=2838.737 E(IMPR)=72.698 E(VDW )=1719.201 E(ELEC)=-26729.991 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=90.394 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21030.875 grad(E)=6.612 E(BOND)=683.832 E(ANGL)=278.533 | | E(DIHE)=2838.761 E(IMPR)=84.439 E(VDW )=1717.208 E(ELEC)=-26727.423 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=89.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21035.061 grad(E)=4.606 E(BOND)=689.137 E(ANGL)=280.577 | | E(DIHE)=2838.723 E(IMPR)=72.986 E(VDW )=1717.725 E(ELEC)=-26728.144 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=90.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21069.303 grad(E)=2.366 E(BOND)=673.681 E(ANGL)=270.930 | | E(DIHE)=2838.808 E(IMPR)=64.888 E(VDW )=1715.745 E(ELEC)=-26726.673 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=89.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21071.376 grad(E)=2.751 E(BOND)=672.560 E(ANGL)=269.496 | | E(DIHE)=2838.873 E(IMPR)=65.549 E(VDW )=1715.203 E(ELEC)=-26726.214 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=89.188 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.940 grad(E)=2.611 E(BOND)=668.129 E(ANGL)=266.062 | | E(DIHE)=2838.988 E(IMPR)=63.333 E(VDW )=1713.244 E(ELEC)=-26727.344 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=88.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21084.970 grad(E)=2.735 E(BOND)=668.018 E(ANGL)=265.964 | | E(DIHE)=2839.002 E(IMPR)=63.668 E(VDW )=1713.152 E(ELEC)=-26727.400 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=88.638 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21098.865 grad(E)=2.819 E(BOND)=664.162 E(ANGL)=262.530 | | E(DIHE)=2839.233 E(IMPR)=63.712 E(VDW )=1709.914 E(ELEC)=-26730.441 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=87.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21098.882 grad(E)=2.917 E(BOND)=664.132 E(ANGL)=262.468 | | E(DIHE)=2839.243 E(IMPR)=64.015 E(VDW )=1709.803 E(ELEC)=-26730.549 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=87.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21116.379 grad(E)=1.836 E(BOND)=662.421 E(ANGL)=259.389 | | E(DIHE)=2839.215 E(IMPR)=60.559 E(VDW )=1705.938 E(ELEC)=-26735.121 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=87.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21117.624 grad(E)=2.257 E(BOND)=663.186 E(ANGL)=259.183 | | E(DIHE)=2839.279 E(IMPR)=61.767 E(VDW )=1704.700 E(ELEC)=-26736.702 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=86.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21131.560 grad(E)=2.031 E(BOND)=662.341 E(ANGL)=255.936 | | E(DIHE)=2839.093 E(IMPR)=61.713 E(VDW )=1701.522 E(ELEC)=-26742.426 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=86.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21132.432 grad(E)=2.581 E(BOND)=663.292 E(ANGL)=255.588 | | E(DIHE)=2839.058 E(IMPR)=63.202 E(VDW )=1700.591 E(ELEC)=-26744.249 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=86.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21144.844 grad(E)=3.229 E(BOND)=667.354 E(ANGL)=252.813 | | E(DIHE)=2839.041 E(IMPR)=64.978 E(VDW )=1696.708 E(ELEC)=-26755.182 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=85.866 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21145.178 grad(E)=2.757 E(BOND)=666.404 E(ANGL)=252.965 | | E(DIHE)=2839.031 E(IMPR)=63.364 E(VDW )=1697.199 E(ELEC)=-26753.666 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=85.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21160.689 grad(E)=2.299 E(BOND)=668.615 E(ANGL)=250.947 | | E(DIHE)=2839.330 E(IMPR)=62.179 E(VDW )=1694.285 E(ELEC)=-26765.185 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=85.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21161.454 grad(E)=2.835 E(BOND)=670.110 E(ANGL)=251.098 | | E(DIHE)=2839.432 E(IMPR)=63.586 E(VDW )=1693.602 E(ELEC)=-26768.359 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=85.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21169.886 grad(E)=3.720 E(BOND)=675.229 E(ANGL)=251.576 | | E(DIHE)=2839.724 E(IMPR)=66.841 E(VDW )=1691.049 E(ELEC)=-26783.166 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=85.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21172.435 grad(E)=2.336 E(BOND)=672.589 E(ANGL)=250.905 | | E(DIHE)=2839.604 E(IMPR)=62.178 E(VDW )=1691.740 E(ELEC)=-26778.367 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=85.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21183.017 grad(E)=1.391 E(BOND)=672.569 E(ANGL)=249.371 | | E(DIHE)=2839.337 E(IMPR)=60.597 E(VDW )=1690.656 E(ELEC)=-26784.363 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=85.405 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21185.273 grad(E)=1.699 E(BOND)=674.623 E(ANGL)=249.254 | | E(DIHE)=2839.172 E(IMPR)=61.462 E(VDW )=1690.070 E(ELEC)=-26788.670 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=85.436 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21192.307 grad(E)=1.795 E(BOND)=674.070 E(ANGL)=248.386 | | E(DIHE)=2838.942 E(IMPR)=60.881 E(VDW )=1688.969 E(ELEC)=-26792.657 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=85.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21192.316 grad(E)=1.860 E(BOND)=674.110 E(ANGL)=248.389 | | E(DIHE)=2838.936 E(IMPR)=61.004 E(VDW )=1688.934 E(ELEC)=-26792.803 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=85.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21198.572 grad(E)=2.277 E(BOND)=672.728 E(ANGL)=247.394 | | E(DIHE)=2838.718 E(IMPR)=61.783 E(VDW )=1687.733 E(ELEC)=-26796.459 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=86.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21198.651 grad(E)=2.040 E(BOND)=672.739 E(ANGL)=247.413 | | E(DIHE)=2838.737 E(IMPR)=61.231 E(VDW )=1687.838 E(ELEC)=-26796.094 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=86.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21207.320 grad(E)=1.352 E(BOND)=670.660 E(ANGL)=246.630 | | E(DIHE)=2838.723 E(IMPR)=59.461 E(VDW )=1686.904 E(ELEC)=-26799.529 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=86.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21208.681 grad(E)=1.779 E(BOND)=670.383 E(ANGL)=246.887 | | E(DIHE)=2838.751 E(IMPR)=60.263 E(VDW )=1686.499 E(ELEC)=-26801.524 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=86.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21217.137 grad(E)=1.613 E(BOND)=667.474 E(ANGL)=246.379 | | E(DIHE)=2838.937 E(IMPR)=59.419 E(VDW )=1685.699 E(ELEC)=-26805.567 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=87.178 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21217.242 grad(E)=1.799 E(BOND)=667.425 E(ANGL)=246.483 | | E(DIHE)=2838.968 E(IMPR)=59.725 E(VDW )=1685.633 E(ELEC)=-26806.067 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=87.239 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21215.033 grad(E)=4.094 E(BOND)=667.547 E(ANGL)=246.199 | | E(DIHE)=2838.968 E(IMPR)=66.199 E(VDW )=1685.329 E(ELEC)=-26810.451 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=87.643 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21221.035 grad(E)=1.510 E(BOND)=666.716 E(ANGL)=245.990 | | E(DIHE)=2838.958 E(IMPR)=59.060 E(VDW )=1685.422 E(ELEC)=-26808.013 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=87.413 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21225.127 grad(E)=1.030 E(BOND)=665.838 E(ANGL)=245.067 | | E(DIHE)=2838.860 E(IMPR)=58.182 E(VDW )=1685.406 E(ELEC)=-26809.402 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=87.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21226.747 grad(E)=1.376 E(BOND)=665.716 E(ANGL)=244.610 | | E(DIHE)=2838.780 E(IMPR)=58.571 E(VDW )=1685.469 E(ELEC)=-26810.979 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=87.486 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21233.402 grad(E)=1.112 E(BOND)=665.254 E(ANGL)=243.146 | | E(DIHE)=2838.684 E(IMPR)=58.614 E(VDW )=1685.755 E(ELEC)=-26815.686 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=87.358 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21234.701 grad(E)=1.616 E(BOND)=666.032 E(ANGL)=242.849 | | E(DIHE)=2838.667 E(IMPR)=59.823 E(VDW )=1686.077 E(ELEC)=-26818.859 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=87.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21236.881 grad(E)=3.281 E(BOND)=668.466 E(ANGL)=243.041 | | E(DIHE)=2838.703 E(IMPR)=64.668 E(VDW )=1687.486 E(ELEC)=-26829.554 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=86.952 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21239.309 grad(E)=1.776 E(BOND)=666.936 E(ANGL)=242.559 | | E(DIHE)=2838.667 E(IMPR)=60.331 E(VDW )=1686.812 E(ELEC)=-26825.070 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=87.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.610 grad(E)=1.271 E(BOND)=668.184 E(ANGL)=242.574 | | E(DIHE)=2838.782 E(IMPR)=59.691 E(VDW )=1687.770 E(ELEC)=-26831.835 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=86.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21244.732 grad(E)=1.461 E(BOND)=668.608 E(ANGL)=242.700 | | E(DIHE)=2838.810 E(IMPR)=60.022 E(VDW )=1687.964 E(ELEC)=-26833.027 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=86.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.363 grad(E)=1.186 E(BOND)=669.398 E(ANGL)=242.328 | | E(DIHE)=2838.840 E(IMPR)=59.458 E(VDW )=1688.808 E(ELEC)=-26838.179 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=86.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21249.695 grad(E)=1.516 E(BOND)=669.988 E(ANGL)=242.389 | | E(DIHE)=2838.867 E(IMPR)=59.967 E(VDW )=1689.141 E(ELEC)=-26839.969 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=86.446 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.681 grad(E)=2.129 E(BOND)=671.710 E(ANGL)=241.879 | | E(DIHE)=2838.937 E(IMPR)=60.930 E(VDW )=1690.518 E(ELEC)=-26846.318 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=86.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21253.244 grad(E)=1.460 E(BOND)=670.953 E(ANGL)=241.878 | | E(DIHE)=2838.910 E(IMPR)=59.709 E(VDW )=1690.094 E(ELEC)=-26844.516 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=86.208 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.564 grad(E)=0.940 E(BOND)=671.533 E(ANGL)=241.177 | | E(DIHE)=2838.875 E(IMPR)=58.826 E(VDW )=1691.043 E(ELEC)=-26848.563 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=86.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21258.034 grad(E)=1.194 E(BOND)=672.243 E(ANGL)=241.107 | | E(DIHE)=2838.877 E(IMPR)=59.143 E(VDW )=1691.525 E(ELEC)=-26850.401 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=85.936 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21261.972 grad(E)=1.038 E(BOND)=672.224 E(ANGL)=240.684 | | E(DIHE)=2838.770 E(IMPR)=59.239 E(VDW )=1692.646 E(ELEC)=-26854.909 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=85.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.187 grad(E)=1.297 E(BOND)=672.493 E(ANGL)=240.736 | | E(DIHE)=2838.745 E(IMPR)=59.706 E(VDW )=1693.005 E(ELEC)=-26856.231 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=85.814 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21265.163 grad(E)=1.696 E(BOND)=672.472 E(ANGL)=240.636 | | E(DIHE)=2838.868 E(IMPR)=60.329 E(VDW )=1694.664 E(ELEC)=-26861.415 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=85.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21265.422 grad(E)=1.291 E(BOND)=672.311 E(ANGL)=240.551 | | E(DIHE)=2838.835 E(IMPR)=59.584 E(VDW )=1694.277 E(ELEC)=-26860.276 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=85.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.467 grad(E)=1.014 E(BOND)=671.103 E(ANGL)=239.771 | | E(DIHE)=2838.819 E(IMPR)=59.077 E(VDW )=1695.616 E(ELEC)=-26863.123 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=85.800 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.768 grad(E)=1.296 E(BOND)=670.997 E(ANGL)=239.721 | | E(DIHE)=2838.825 E(IMPR)=59.405 E(VDW )=1696.134 E(ELEC)=-26864.133 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=85.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21270.877 grad(E)=2.366 E(BOND)=669.413 E(ANGL)=238.925 | | E(DIHE)=2838.481 E(IMPR)=61.383 E(VDW )=1698.430 E(ELEC)=-26866.887 | | E(HARM)=0.000 E(CDIH)=3.486 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21272.258 grad(E)=1.238 E(BOND)=669.807 E(ANGL)=239.071 | | E(DIHE)=2838.618 E(IMPR)=59.222 E(VDW )=1697.412 E(ELEC)=-26865.716 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=85.854 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.942 grad(E)=0.839 E(BOND)=668.519 E(ANGL)=238.559 | | E(DIHE)=2838.393 E(IMPR)=58.564 E(VDW )=1698.801 E(ELEC)=-26867.179 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=85.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21275.036 grad(E)=0.989 E(BOND)=668.364 E(ANGL)=238.529 | | E(DIHE)=2838.347 E(IMPR)=58.677 E(VDW )=1699.126 E(ELEC)=-26867.507 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=85.936 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21277.312 grad(E)=0.851 E(BOND)=668.008 E(ANGL)=238.537 | | E(DIHE)=2838.394 E(IMPR)=58.028 E(VDW )=1700.296 E(ELEC)=-26870.021 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=86.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21277.508 grad(E)=1.119 E(BOND)=668.032 E(ANGL)=238.644 | | E(DIHE)=2838.418 E(IMPR)=58.174 E(VDW )=1700.769 E(ELEC)=-26871.003 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=86.043 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21279.424 grad(E)=1.395 E(BOND)=668.643 E(ANGL)=238.916 | | E(DIHE)=2838.425 E(IMPR)=58.336 E(VDW )=1702.391 E(ELEC)=-26875.631 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=86.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21279.526 grad(E)=1.121 E(BOND)=668.454 E(ANGL)=238.816 | | E(DIHE)=2838.422 E(IMPR)=57.995 E(VDW )=1702.085 E(ELEC)=-26874.782 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=86.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21282.290 grad(E)=0.743 E(BOND)=669.025 E(ANGL)=238.417 | | E(DIHE)=2838.312 E(IMPR)=57.839 E(VDW )=1703.342 E(ELEC)=-26878.749 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=86.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21282.726 grad(E)=0.978 E(BOND)=669.701 E(ANGL)=238.398 | | E(DIHE)=2838.259 E(IMPR)=58.308 E(VDW )=1704.115 E(ELEC)=-26881.068 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=86.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21285.686 grad(E)=0.826 E(BOND)=669.562 E(ANGL)=237.431 | | E(DIHE)=2838.586 E(IMPR)=58.036 E(VDW )=1705.913 E(ELEC)=-26884.880 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=86.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21285.828 grad(E)=1.016 E(BOND)=669.746 E(ANGL)=237.317 | | E(DIHE)=2838.684 E(IMPR)=58.203 E(VDW )=1706.423 E(ELEC)=-26885.914 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=86.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21285.786 grad(E)=2.392 E(BOND)=670.747 E(ANGL)=236.790 | | E(DIHE)=2839.073 E(IMPR)=60.540 E(VDW )=1708.863 E(ELEC)=-26891.622 | | E(HARM)=0.000 E(CDIH)=3.413 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.370 grad(E)=1.074 E(BOND)=669.999 E(ANGL)=236.916 | | E(DIHE)=2838.871 E(IMPR)=58.232 E(VDW )=1707.609 E(ELEC)=-26888.753 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=86.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.418 grad(E)=0.700 E(BOND)=670.719 E(ANGL)=236.598 | | E(DIHE)=2838.944 E(IMPR)=57.995 E(VDW )=1708.762 E(ELEC)=-26892.241 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=86.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21289.665 grad(E)=0.903 E(BOND)=671.295 E(ANGL)=236.579 | | E(DIHE)=2838.988 E(IMPR)=58.224 E(VDW )=1709.346 E(ELEC)=-26893.945 | | E(HARM)=0.000 E(CDIH)=3.425 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21291.883 grad(E)=0.674 E(BOND)=672.017 E(ANGL)=236.605 | | E(DIHE)=2839.003 E(IMPR)=57.860 E(VDW )=1710.640 E(ELEC)=-26897.888 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=86.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21292.247 grad(E)=0.932 E(BOND)=672.732 E(ANGL)=236.819 | | E(DIHE)=2839.029 E(IMPR)=58.053 E(VDW )=1711.449 E(ELEC)=-26900.251 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=86.469 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21293.843 grad(E)=1.511 E(BOND)=672.910 E(ANGL)=236.722 | | E(DIHE)=2839.085 E(IMPR)=58.750 E(VDW )=1713.908 E(ELEC)=-26905.143 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=86.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21294.115 grad(E)=1.063 E(BOND)=672.708 E(ANGL)=236.650 | | E(DIHE)=2839.065 E(IMPR)=58.127 E(VDW )=1713.211 E(ELEC)=-26903.795 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=86.485 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21295.904 grad(E)=0.890 E(BOND)=672.292 E(ANGL)=236.214 | | E(DIHE)=2839.136 E(IMPR)=58.028 E(VDW )=1715.199 E(ELEC)=-26906.650 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=86.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21295.907 grad(E)=0.852 E(BOND)=672.292 E(ANGL)=236.221 | | E(DIHE)=2839.132 E(IMPR)=57.987 E(VDW )=1715.116 E(ELEC)=-26906.534 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=86.489 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.581 grad(E)=0.640 E(BOND)=671.495 E(ANGL)=235.829 | | E(DIHE)=2839.099 E(IMPR)=57.836 E(VDW )=1716.404 E(ELEC)=-26908.115 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=86.473 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21298.030 grad(E)=0.935 E(BOND)=671.110 E(ANGL)=235.685 | | E(DIHE)=2839.082 E(IMPR)=58.137 E(VDW )=1717.531 E(ELEC)=-26909.455 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=86.461 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21298.917 grad(E)=1.552 E(BOND)=670.538 E(ANGL)=236.213 | | E(DIHE)=2838.884 E(IMPR)=58.856 E(VDW )=1719.968 E(ELEC)=-26913.229 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=86.390 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21299.371 grad(E)=0.920 E(BOND)=670.621 E(ANGL)=235.938 | | E(DIHE)=2838.953 E(IMPR)=58.050 E(VDW )=1719.056 E(ELEC)=-26911.844 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=86.415 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21300.946 grad(E)=0.688 E(BOND)=670.376 E(ANGL)=236.522 | | E(DIHE)=2838.825 E(IMPR)=57.662 E(VDW )=1720.515 E(ELEC)=-26914.647 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=86.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21301.019 grad(E)=0.835 E(BOND)=670.398 E(ANGL)=236.737 | | E(DIHE)=2838.795 E(IMPR)=57.733 E(VDW )=1720.910 E(ELEC)=-26915.386 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=86.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21302.400 grad(E)=0.846 E(BOND)=670.272 E(ANGL)=236.871 | | E(DIHE)=2838.780 E(IMPR)=57.782 E(VDW )=1722.500 E(ELEC)=-26918.208 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=86.209 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21302.401 grad(E)=0.865 E(BOND)=670.275 E(ANGL)=236.878 | | E(DIHE)=2838.780 E(IMPR)=57.802 E(VDW )=1722.536 E(ELEC)=-26918.270 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=86.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21304.028 grad(E)=0.653 E(BOND)=670.165 E(ANGL)=236.384 | | E(DIHE)=2838.856 E(IMPR)=57.773 E(VDW )=1724.216 E(ELEC)=-26920.859 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=86.110 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21304.081 grad(E)=0.771 E(BOND)=670.221 E(ANGL)=236.329 | | E(DIHE)=2838.875 E(IMPR)=57.911 E(VDW )=1724.586 E(ELEC)=-26921.416 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=86.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21305.818 grad(E)=0.631 E(BOND)=670.207 E(ANGL)=235.874 | | E(DIHE)=2838.883 E(IMPR)=57.609 E(VDW )=1726.219 E(ELEC)=-26923.998 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=86.064 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21305.989 grad(E)=0.838 E(BOND)=670.383 E(ANGL)=235.798 | | E(DIHE)=2838.892 E(IMPR)=57.704 E(VDW )=1726.934 E(ELEC)=-26925.094 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=86.054 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21306.647 grad(E)=1.536 E(BOND)=671.387 E(ANGL)=235.929 | | E(DIHE)=2838.683 E(IMPR)=58.573 E(VDW )=1729.199 E(ELEC)=-26929.820 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=86.050 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21307.141 grad(E)=0.869 E(BOND)=670.868 E(ANGL)=235.799 | | E(DIHE)=2838.762 E(IMPR)=57.703 E(VDW )=1728.288 E(ELEC)=-26927.954 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=86.050 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.533 grad(E)=0.598 E(BOND)=671.648 E(ANGL)=235.991 | | E(DIHE)=2838.589 E(IMPR)=57.598 E(VDW )=1729.570 E(ELEC)=-26931.280 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=86.046 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21308.595 grad(E)=0.720 E(BOND)=671.932 E(ANGL)=236.094 | | E(DIHE)=2838.546 E(IMPR)=57.721 E(VDW )=1729.913 E(ELEC)=-26932.146 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=86.046 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21309.814 grad(E)=0.657 E(BOND)=672.433 E(ANGL)=236.011 | | E(DIHE)=2838.623 E(IMPR)=57.431 E(VDW )=1731.002 E(ELEC)=-26934.672 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=86.027 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21309.884 grad(E)=0.828 E(BOND)=672.662 E(ANGL)=236.029 | | E(DIHE)=2838.649 E(IMPR)=57.510 E(VDW )=1731.341 E(ELEC)=-26935.441 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=86.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21310.815 grad(E)=1.020 E(BOND)=673.189 E(ANGL)=235.743 | | E(DIHE)=2838.721 E(IMPR)=57.594 E(VDW )=1732.751 E(ELEC)=-26938.207 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=85.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21310.893 grad(E)=0.778 E(BOND)=673.028 E(ANGL)=235.774 | | E(DIHE)=2838.705 E(IMPR)=57.384 E(VDW )=1732.439 E(ELEC)=-26937.608 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=86.003 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.166 grad(E)=0.519 E(BOND)=673.003 E(ANGL)=235.530 | | E(DIHE)=2838.616 E(IMPR)=57.178 E(VDW )=1733.437 E(ELEC)=-26939.292 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=85.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21312.462 grad(E)=0.695 E(BOND)=673.178 E(ANGL)=235.485 | | E(DIHE)=2838.553 E(IMPR)=57.317 E(VDW )=1734.223 E(ELEC)=-26940.579 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=85.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21314.029 grad(E)=0.590 E(BOND)=673.051 E(ANGL)=235.432 | | E(DIHE)=2838.480 E(IMPR)=57.350 E(VDW )=1735.845 E(ELEC)=-26943.428 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=85.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21314.135 grad(E)=0.752 E(BOND)=673.152 E(ANGL)=235.510 | | E(DIHE)=2838.459 E(IMPR)=57.505 E(VDW )=1736.404 E(ELEC)=-26944.383 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=85.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21314.574 grad(E)=1.541 E(BOND)=673.222 E(ANGL)=235.546 | | E(DIHE)=2838.363 E(IMPR)=58.556 E(VDW )=1738.801 E(ELEC)=-26948.378 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=86.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21315.098 grad(E)=0.828 E(BOND)=673.078 E(ANGL)=235.457 | | E(DIHE)=2838.400 E(IMPR)=57.614 E(VDW )=1737.771 E(ELEC)=-26946.687 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=86.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21316.214 grad(E)=0.565 E(BOND)=672.801 E(ANGL)=235.319 | | E(DIHE)=2838.365 E(IMPR)=57.459 E(VDW )=1739.204 E(ELEC)=-26948.751 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=86.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21316.243 grad(E)=0.653 E(BOND)=672.796 E(ANGL)=235.322 | | E(DIHE)=2838.361 E(IMPR)=57.523 E(VDW )=1739.478 E(ELEC)=-26949.138 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=86.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21317.221 grad(E)=0.517 E(BOND)=672.110 E(ANGL)=235.064 | | E(DIHE)=2838.468 E(IMPR)=57.284 E(VDW )=1740.586 E(ELEC)=-26950.165 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=86.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21317.378 grad(E)=0.726 E(BOND)=671.812 E(ANGL)=234.985 | | E(DIHE)=2838.536 E(IMPR)=57.362 E(VDW )=1741.251 E(ELEC)=-26950.770 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=86.154 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21318.177 grad(E)=0.952 E(BOND)=670.969 E(ANGL)=234.841 | | E(DIHE)=2838.699 E(IMPR)=57.300 E(VDW )=1743.076 E(ELEC)=-26952.565 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=86.287 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21318.254 grad(E)=0.716 E(BOND)=671.116 E(ANGL)=234.842 | | E(DIHE)=2838.661 E(IMPR)=57.144 E(VDW )=1742.655 E(ELEC)=-26952.157 | | E(HARM)=0.000 E(CDIH)=3.230 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21319.338 grad(E)=0.530 E(BOND)=670.873 E(ANGL)=234.715 | | E(DIHE)=2838.596 E(IMPR)=57.006 E(VDW )=1743.979 E(ELEC)=-26954.124 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=86.386 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21319.424 grad(E)=0.676 E(BOND)=670.869 E(ANGL)=234.720 | | E(DIHE)=2838.576 E(IMPR)=57.116 E(VDW )=1744.481 E(ELEC)=-26954.855 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=86.436 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21320.463 grad(E)=0.721 E(BOND)=671.429 E(ANGL)=234.642 | | E(DIHE)=2838.452 E(IMPR)=57.026 E(VDW )=1746.090 E(ELEC)=-26958.004 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=86.603 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.463 grad(E)=0.718 E(BOND)=671.426 E(ANGL)=234.642 | | E(DIHE)=2838.452 E(IMPR)=57.024 E(VDW )=1746.083 E(ELEC)=-26957.991 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=86.602 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21321.526 grad(E)=0.651 E(BOND)=672.224 E(ANGL)=234.481 | | E(DIHE)=2838.386 E(IMPR)=56.805 E(VDW )=1747.697 E(ELEC)=-26961.165 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=86.751 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21321.527 grad(E)=0.667 E(BOND)=672.249 E(ANGL)=234.481 | | E(DIHE)=2838.385 E(IMPR)=56.814 E(VDW )=1747.736 E(ELEC)=-26961.240 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=86.755 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21322.617 grad(E)=0.593 E(BOND)=672.607 E(ANGL)=234.178 | | E(DIHE)=2838.318 E(IMPR)=56.779 E(VDW )=1749.135 E(ELEC)=-26963.684 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=86.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21322.659 grad(E)=0.717 E(BOND)=672.753 E(ANGL)=234.145 | | E(DIHE)=2838.304 E(IMPR)=56.873 E(VDW )=1749.477 E(ELEC)=-26964.269 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=86.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21323.133 grad(E)=1.170 E(BOND)=673.331 E(ANGL)=234.095 | | E(DIHE)=2838.152 E(IMPR)=57.212 E(VDW )=1751.168 E(ELEC)=-26967.259 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=86.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21323.375 grad(E)=0.691 E(BOND)=673.058 E(ANGL)=234.074 | | E(DIHE)=2838.206 E(IMPR)=56.784 E(VDW )=1750.539 E(ELEC)=-26966.162 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=86.947 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21324.323 grad(E)=0.444 E(BOND)=673.313 E(ANGL)=234.116 | | E(DIHE)=2838.141 E(IMPR)=56.407 E(VDW )=1751.486 E(ELEC)=-26968.012 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=86.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21324.541 grad(E)=0.577 E(BOND)=673.680 E(ANGL)=234.246 | | E(DIHE)=2838.096 E(IMPR)=56.313 E(VDW )=1752.221 E(ELEC)=-26969.416 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=86.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21325.552 grad(E)=0.567 E(BOND)=674.013 E(ANGL)=234.204 | | E(DIHE)=2838.235 E(IMPR)=56.351 E(VDW )=1753.421 E(ELEC)=-26972.016 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=86.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21325.615 grad(E)=0.725 E(BOND)=674.196 E(ANGL)=234.242 | | E(DIHE)=2838.281 E(IMPR)=56.480 E(VDW )=1753.812 E(ELEC)=-26972.844 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=86.921 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21326.214 grad(E)=0.969 E(BOND)=674.602 E(ANGL)=234.276 | | E(DIHE)=2838.438 E(IMPR)=56.917 E(VDW )=1755.391 E(ELEC)=-26975.896 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=86.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21326.360 grad(E)=0.634 E(BOND)=674.425 E(ANGL)=234.228 | | E(DIHE)=2838.389 E(IMPR)=56.558 E(VDW )=1754.902 E(ELEC)=-26974.963 | | E(HARM)=0.000 E(CDIH)=3.261 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21327.200 grad(E)=0.432 E(BOND)=674.117 E(ANGL)=234.045 | | E(DIHE)=2838.454 E(IMPR)=56.530 E(VDW )=1755.692 E(ELEC)=-26976.056 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=86.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21327.453 grad(E)=0.589 E(BOND)=674.001 E(ANGL)=233.985 | | E(DIHE)=2838.519 E(IMPR)=56.719 E(VDW )=1756.440 E(ELEC)=-26977.064 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=86.712 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21328.152 grad(E)=0.862 E(BOND)=673.598 E(ANGL)=233.816 | | E(DIHE)=2838.641 E(IMPR)=56.679 E(VDW )=1757.820 E(ELEC)=-26978.570 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=86.604 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21328.204 grad(E)=0.671 E(BOND)=673.642 E(ANGL)=233.827 | | E(DIHE)=2838.614 E(IMPR)=56.563 E(VDW )=1757.528 E(ELEC)=-26978.258 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=86.626 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21328.854 grad(E)=0.687 E(BOND)=673.360 E(ANGL)=233.856 | | E(DIHE)=2838.646 E(IMPR)=56.382 E(VDW )=1758.716 E(ELEC)=-26979.605 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=86.547 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21328.866 grad(E)=0.601 E(BOND)=673.377 E(ANGL)=233.843 | | E(DIHE)=2838.642 E(IMPR)=56.344 E(VDW )=1758.574 E(ELEC)=-26979.447 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=86.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21329.619 grad(E)=0.399 E(BOND)=673.223 E(ANGL)=233.980 | | E(DIHE)=2838.613 E(IMPR)=56.140 E(VDW )=1759.457 E(ELEC)=-26980.746 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=86.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21329.774 grad(E)=0.533 E(BOND)=673.221 E(ANGL)=234.145 | | E(DIHE)=2838.597 E(IMPR)=56.174 E(VDW )=1760.088 E(ELEC)=-26981.659 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=86.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21330.671 grad(E)=0.486 E(BOND)=673.171 E(ANGL)=234.383 | | E(DIHE)=2838.664 E(IMPR)=55.985 E(VDW )=1761.248 E(ELEC)=-26983.749 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=86.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21330.734 grad(E)=0.627 E(BOND)=673.234 E(ANGL)=234.514 | | E(DIHE)=2838.689 E(IMPR)=56.022 E(VDW )=1761.652 E(ELEC)=-26984.464 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=86.450 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21331.176 grad(E)=0.959 E(BOND)=673.481 E(ANGL)=234.317 | | E(DIHE)=2838.731 E(IMPR)=56.387 E(VDW )=1763.271 E(ELEC)=-26986.991 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=86.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21331.357 grad(E)=0.583 E(BOND)=673.343 E(ANGL)=234.351 | | E(DIHE)=2838.715 E(IMPR)=56.022 E(VDW )=1762.698 E(ELEC)=-26986.109 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=86.431 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21332.097 grad(E)=0.433 E(BOND)=673.395 E(ANGL)=233.832 | | E(DIHE)=2838.705 E(IMPR)=56.026 E(VDW )=1763.673 E(ELEC)=-26987.334 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=86.408 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21332.216 grad(E)=0.596 E(BOND)=673.521 E(ANGL)=233.590 | | E(DIHE)=2838.701 E(IMPR)=56.169 E(VDW )=1764.256 E(ELEC)=-26988.054 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=86.395 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21332.697 grad(E)=0.881 E(BOND)=674.091 E(ANGL)=233.057 | | E(DIHE)=2838.774 E(IMPR)=56.504 E(VDW )=1765.782 E(ELEC)=-26990.450 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=86.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21332.812 grad(E)=0.584 E(BOND)=673.874 E(ANGL)=233.192 | | E(DIHE)=2838.750 E(IMPR)=56.219 E(VDW )=1765.313 E(ELEC)=-26989.721 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=86.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21333.518 grad(E)=0.440 E(BOND)=674.330 E(ANGL)=233.067 | | E(DIHE)=2838.858 E(IMPR)=56.169 E(VDW )=1766.255 E(ELEC)=-26991.726 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=86.363 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21333.559 grad(E)=0.545 E(BOND)=674.516 E(ANGL)=233.061 | | E(DIHE)=2838.891 E(IMPR)=56.238 E(VDW )=1766.543 E(ELEC)=-26992.331 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=86.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21334.062 grad(E)=0.737 E(BOND)=674.996 E(ANGL)=233.033 | | E(DIHE)=2838.993 E(IMPR)=56.311 E(VDW )=1767.574 E(ELEC)=-26994.535 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=86.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.089 grad(E)=0.593 E(BOND)=674.887 E(ANGL)=233.025 | | E(DIHE)=2838.974 E(IMPR)=56.216 E(VDW )=1767.383 E(ELEC)=-26994.131 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=86.372 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.707 grad(E)=0.445 E(BOND)=675.008 E(ANGL)=232.912 | | E(DIHE)=2839.011 E(IMPR)=56.092 E(VDW )=1768.207 E(ELEC)=-26995.551 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=86.395 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.724 grad(E)=0.519 E(BOND)=675.057 E(ANGL)=232.904 | | E(DIHE)=2839.019 E(IMPR)=56.128 E(VDW )=1768.370 E(ELEC)=-26995.828 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=86.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.400 grad(E)=0.354 E(BOND)=674.747 E(ANGL)=232.755 | | E(DIHE)=2838.985 E(IMPR)=55.953 E(VDW )=1769.124 E(ELEC)=-26996.604 | | E(HARM)=0.000 E(CDIH)=3.220 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21335.523 grad(E)=0.477 E(BOND)=674.642 E(ANGL)=232.722 | | E(DIHE)=2838.966 E(IMPR)=55.976 E(VDW )=1769.620 E(ELEC)=-26997.102 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=86.436 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21336.268 grad(E)=0.515 E(BOND)=674.340 E(ANGL)=232.610 | | E(DIHE)=2839.007 E(IMPR)=56.035 E(VDW )=1770.541 E(ELEC)=-26998.414 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=86.441 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21336.275 grad(E)=0.571 E(BOND)=674.331 E(ANGL)=232.614 | | E(DIHE)=2839.013 E(IMPR)=56.072 E(VDW )=1770.647 E(ELEC)=-26998.561 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=86.442 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21336.440 grad(E)=1.007 E(BOND)=674.335 E(ANGL)=232.699 | | E(DIHE)=2839.032 E(IMPR)=56.511 E(VDW )=1771.596 E(ELEC)=-27000.198 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=86.428 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21336.698 grad(E)=0.509 E(BOND)=674.285 E(ANGL)=232.631 | | E(DIHE)=2839.022 E(IMPR)=56.077 E(VDW )=1771.176 E(ELEC)=-26999.483 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=86.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.218 grad(E)=0.352 E(BOND)=674.268 E(ANGL)=232.630 | | E(DIHE)=2838.959 E(IMPR)=56.066 E(VDW )=1771.536 E(ELEC)=-27000.264 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=86.416 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.428 grad(E)=0.482 E(BOND)=674.391 E(ANGL)=232.710 | | E(DIHE)=2838.891 E(IMPR)=56.196 E(VDW )=1771.961 E(ELEC)=-27001.165 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=86.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21337.790 grad(E)=0.854 E(BOND)=674.044 E(ANGL)=232.758 | | E(DIHE)=2838.816 E(IMPR)=56.463 E(VDW )=1772.622 E(ELEC)=-27002.008 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=86.348 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21337.879 grad(E)=0.572 E(BOND)=674.118 E(ANGL)=232.722 | | E(DIHE)=2838.838 E(IMPR)=56.240 E(VDW )=1772.416 E(ELEC)=-27001.750 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=86.363 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.432 grad(E)=0.381 E(BOND)=673.750 E(ANGL)=232.704 | | E(DIHE)=2838.841 E(IMPR)=56.098 E(VDW )=1772.849 E(ELEC)=-27002.151 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=86.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.461 grad(E)=0.462 E(BOND)=673.678 E(ANGL)=232.721 | | E(DIHE)=2838.842 E(IMPR)=56.124 E(VDW )=1772.978 E(ELEC)=-27002.266 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=86.320 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.989 grad(E)=0.347 E(BOND)=673.588 E(ANGL)=232.691 | | E(DIHE)=2838.828 E(IMPR)=55.992 E(VDW )=1773.344 E(ELEC)=-27002.898 | | E(HARM)=0.000 E(CDIH)=3.161 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21339.083 grad(E)=0.485 E(BOND)=673.596 E(ANGL)=232.710 | | E(DIHE)=2838.822 E(IMPR)=56.036 E(VDW )=1773.583 E(ELEC)=-27003.296 | | E(HARM)=0.000 E(CDIH)=3.174 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21339.630 grad(E)=0.575 E(BOND)=674.176 E(ANGL)=232.797 | | E(DIHE)=2838.697 E(IMPR)=56.178 E(VDW )=1774.152 E(ELEC)=-27005.130 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=86.267 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21339.639 grad(E)=0.510 E(BOND)=674.097 E(ANGL)=232.777 | | E(DIHE)=2838.710 E(IMPR)=56.127 E(VDW )=1774.089 E(ELEC)=-27004.934 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=86.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.050 grad(E)=0.626 E(BOND)=674.695 E(ANGL)=232.908 | | E(DIHE)=2838.645 E(IMPR)=56.232 E(VDW )=1774.606 E(ELEC)=-27006.624 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=86.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21340.079 grad(E)=0.486 E(BOND)=674.552 E(ANGL)=232.868 | | E(DIHE)=2838.658 E(IMPR)=56.133 E(VDW )=1774.498 E(ELEC)=-27006.277 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=86.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.566 grad(E)=0.423 E(BOND)=674.719 E(ANGL)=232.843 | | E(DIHE)=2838.688 E(IMPR)=56.067 E(VDW )=1774.868 E(ELEC)=-27007.203 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=86.218 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21340.589 grad(E)=0.521 E(BOND)=674.792 E(ANGL)=232.853 | | E(DIHE)=2838.697 E(IMPR)=56.110 E(VDW )=1774.971 E(ELEC)=-27007.456 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=86.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.015 grad(E)=0.560 E(BOND)=674.828 E(ANGL)=232.724 | | E(DIHE)=2838.744 E(IMPR)=56.159 E(VDW )=1775.421 E(ELEC)=-27008.303 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=86.173 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21341.027 grad(E)=0.475 E(BOND)=674.809 E(ANGL)=232.734 | | E(DIHE)=2838.737 E(IMPR)=56.103 E(VDW )=1775.357 E(ELEC)=-27008.184 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=86.178 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.529 grad(E)=0.345 E(BOND)=674.733 E(ANGL)=232.542 | | E(DIHE)=2838.760 E(IMPR)=56.083 E(VDW )=1775.634 E(ELEC)=-27008.692 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=86.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21341.615 grad(E)=0.475 E(BOND)=674.758 E(ANGL)=232.464 | | E(DIHE)=2838.777 E(IMPR)=56.171 E(VDW )=1775.810 E(ELEC)=-27009.003 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=86.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21341.874 grad(E)=0.816 E(BOND)=674.942 E(ANGL)=232.480 | | E(DIHE)=2838.834 E(IMPR)=56.327 E(VDW )=1776.184 E(ELEC)=-27009.992 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=86.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21341.992 grad(E)=0.494 E(BOND)=674.842 E(ANGL)=232.453 | | E(DIHE)=2838.812 E(IMPR)=56.121 E(VDW )=1776.047 E(ELEC)=-27009.638 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=86.086 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21342.484 grad(E)=0.328 E(BOND)=674.891 E(ANGL)=232.599 | | E(DIHE)=2838.823 E(IMPR)=55.954 E(VDW )=1776.233 E(ELEC)=-27010.276 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=86.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21342.535 grad(E)=0.419 E(BOND)=674.959 E(ANGL)=232.694 | | E(DIHE)=2838.829 E(IMPR)=55.961 E(VDW )=1776.317 E(ELEC)=-27010.554 | | E(HARM)=0.000 E(CDIH)=3.249 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21343.043 grad(E)=0.323 E(BOND)=674.736 E(ANGL)=232.783 | | E(DIHE)=2838.782 E(IMPR)=55.923 E(VDW )=1776.421 E(ELEC)=-27010.873 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=85.947 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21343.093 grad(E)=0.425 E(BOND)=674.690 E(ANGL)=232.853 | | E(DIHE)=2838.763 E(IMPR)=55.983 E(VDW )=1776.468 E(ELEC)=-27011.007 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=85.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21343.446 grad(E)=0.714 E(BOND)=674.265 E(ANGL)=232.701 | | E(DIHE)=2838.758 E(IMPR)=56.176 E(VDW )=1776.560 E(ELEC)=-27011.025 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=85.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21343.502 grad(E)=0.510 E(BOND)=674.345 E(ANGL)=232.720 | | E(DIHE)=2838.759 E(IMPR)=56.036 E(VDW )=1776.533 E(ELEC)=-27011.022 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=85.854 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21343.837 grad(E)=0.486 E(BOND)=674.173 E(ANGL)=232.606 | | E(DIHE)=2838.774 E(IMPR)=56.077 E(VDW )=1776.557 E(ELEC)=-27011.141 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=85.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21343.848 grad(E)=0.404 E(BOND)=674.188 E(ANGL)=232.616 | | E(DIHE)=2838.772 E(IMPR)=56.029 E(VDW )=1776.552 E(ELEC)=-27011.123 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=85.807 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.190 grad(E)=0.290 E(BOND)=674.168 E(ANGL)=232.641 | | E(DIHE)=2838.784 E(IMPR)=55.968 E(VDW )=1776.540 E(ELEC)=-27011.398 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=85.791 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.368 grad(E)=0.401 E(BOND)=674.242 E(ANGL)=232.742 | | E(DIHE)=2838.805 E(IMPR)=56.004 E(VDW )=1776.528 E(ELEC)=-27011.782 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=85.770 | | 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 815350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-21344.679 grad(E)=0.696 E(BOND)=674.502 E(ANGL)=232.930 | | E(DIHE)=2838.832 E(IMPR)=56.124 E(VDW )=1776.465 E(ELEC)=-27012.637 | | E(HARM)=0.000 E(CDIH)=3.325 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21344.735 grad(E)=0.487 E(BOND)=674.399 E(ANGL)=232.858 | | E(DIHE)=2838.824 E(IMPR)=56.000 E(VDW )=1776.480 E(ELEC)=-27012.398 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=85.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.131 grad(E)=0.365 E(BOND)=674.606 E(ANGL)=232.895 | | E(DIHE)=2838.829 E(IMPR)=55.887 E(VDW )=1776.440 E(ELEC)=-27012.937 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=85.812 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21345.133 grad(E)=0.393 E(BOND)=674.631 E(ANGL)=232.902 | | E(DIHE)=2838.829 E(IMPR)=55.895 E(VDW )=1776.437 E(ELEC)=-27012.981 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=85.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.486 grad(E)=0.322 E(BOND)=674.586 E(ANGL)=232.755 | | E(DIHE)=2838.865 E(IMPR)=55.768 E(VDW )=1776.426 E(ELEC)=-27013.101 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=85.863 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21345.545 grad(E)=0.458 E(BOND)=674.599 E(ANGL)=232.693 | | E(DIHE)=2838.887 E(IMPR)=55.772 E(VDW )=1776.423 E(ELEC)=-27013.172 | | E(HARM)=0.000 E(CDIH)=3.360 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.878 grad(E)=0.514 E(BOND)=674.635 E(ANGL)=232.551 | | E(DIHE)=2838.951 E(IMPR)=55.674 E(VDW )=1776.400 E(ELEC)=-27013.429 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=85.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21345.890 grad(E)=0.424 E(BOND)=674.617 E(ANGL)=232.566 | | E(DIHE)=2838.941 E(IMPR)=55.646 E(VDW )=1776.403 E(ELEC)=-27013.388 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=85.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.256 grad(E)=0.358 E(BOND)=674.685 E(ANGL)=232.566 | | E(DIHE)=2838.988 E(IMPR)=55.619 E(VDW )=1776.347 E(ELEC)=-27013.819 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=86.019 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21346.278 grad(E)=0.450 E(BOND)=674.728 E(ANGL)=232.580 | | E(DIHE)=2839.003 E(IMPR)=55.663 E(VDW )=1776.331 E(ELEC)=-27013.952 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=86.036 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.601 grad(E)=0.477 E(BOND)=674.929 E(ANGL)=232.664 | | E(DIHE)=2839.093 E(IMPR)=55.728 E(VDW )=1776.227 E(ELEC)=-27014.642 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=86.080 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21346.610 grad(E)=0.405 E(BOND)=674.890 E(ANGL)=232.645 | | E(DIHE)=2839.080 E(IMPR)=55.684 E(VDW )=1776.241 E(ELEC)=-27014.545 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=86.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.960 grad(E)=0.289 E(BOND)=674.897 E(ANGL)=232.598 | | E(DIHE)=2839.148 E(IMPR)=55.634 E(VDW )=1776.155 E(ELEC)=-27014.802 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=86.077 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21346.993 grad(E)=0.372 E(BOND)=674.930 E(ANGL)=232.597 | | E(DIHE)=2839.177 E(IMPR)=55.673 E(VDW )=1776.121 E(ELEC)=-27014.908 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=86.078 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21347.377 grad(E)=0.318 E(BOND)=674.670 E(ANGL)=232.388 | | E(DIHE)=2839.140 E(IMPR)=55.606 E(VDW )=1775.998 E(ELEC)=-27014.581 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=86.054 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21347.391 grad(E)=0.381 E(BOND)=674.632 E(ANGL)=232.354 | | E(DIHE)=2839.132 E(IMPR)=55.625 E(VDW )=1775.972 E(ELEC)=-27014.506 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=86.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21347.637 grad(E)=0.640 E(BOND)=674.246 E(ANGL)=232.217 | | E(DIHE)=2839.088 E(IMPR)=55.645 E(VDW )=1775.761 E(ELEC)=-27013.938 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=86.008 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21347.679 grad(E)=0.452 E(BOND)=674.333 E(ANGL)=232.241 | | E(DIHE)=2839.100 E(IMPR)=55.567 E(VDW )=1775.817 E(ELEC)=-27014.095 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=86.019 | | 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 | ------------------------------------------------------------------------------- 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= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.488 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.318 E(NOE)= 5.067 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.901 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.397 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.257 E(NOE)= 3.302 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.139 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.689 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.488 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.318 E(NOE)= 5.067 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.310 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.230 E(NOE)= 2.634 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.353 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.213 E(NOE)= 2.268 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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= 2.910 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.725 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.895 ========== 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)= 0.736 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.901 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.144 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.397 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.257 E(NOE)= 3.302 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.612 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.162 E(NOE)= 1.313 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.514 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.856 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.139 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.703 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.153 E(NOE)= 1.175 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.901 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.141 E(NOE)= 0.991 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.689 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.931 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.161 E(NOE)= 1.304 ========== spectrum 1 restraint 274 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.488 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.318 E(NOE)= 5.067 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.647 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 4.017 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.127 E(NOE)= 0.806 ========== 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)= 0.994 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.472 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.593 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.756 ========== 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)= 0.652 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.344 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.539 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.773 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.123 E(NOE)= 0.758 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.310 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.230 E(NOE)= 2.634 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.353 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.213 E(NOE)= 2.268 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.393 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.228 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.128 E(NOE)= 0.819 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.342333E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.544 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.544371 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 30 CA | 30 CB ) 1.476 1.530 -0.054 0.733 250.000 ( 39 N | 39 CA ) 1.401 1.458 -0.057 0.825 250.000 ( 39 C | 40 N ) 1.264 1.329 -0.065 1.052 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.732 250.000 ( 99 CA | 99 C ) 1.475 1.525 -0.050 0.634 250.000 ( 123 N | 123 CA ) 1.408 1.458 -0.050 0.631 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187225E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.917 111.140 -5.223 2.077 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.991 109.283 -5.292 0.427 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.405 109.283 -5.878 0.526 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.225 108.693 5.532 0.466 50.000 ( 40 N | 40 CA | 40 HA ) 102.117 108.051 -5.934 0.536 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.897 120.002 -5.105 0.397 50.000 ( 74 N | 74 CA | 74 C ) 105.674 111.140 -5.466 2.275 250.000 ( 74 CA | 74 CB | 74 CG ) 120.738 114.059 6.679 3.397 250.000 ( 80 HN | 80 N | 80 CA ) 113.983 119.237 -5.254 0.420 50.000 ( 97 HN | 97 N | 97 CA ) 113.255 119.237 -5.981 0.545 50.000 ( 100 N | 100 CA | 100 HA ) 99.009 108.051 -9.042 1.245 50.000 ( 100 HA | 100 CA | 100 C ) 116.030 108.991 7.039 0.755 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.422 109.283 -6.862 0.717 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.657 109.283 -7.626 0.886 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 120.114 125.190 -5.076 0.392 50.000 ( 123 HN | 123 N | 123 CA ) 112.441 119.237 -6.796 0.703 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.067 109.283 -5.216 0.414 50.000 ( 122 C | 123 N | 123 HN ) 125.164 119.249 5.916 0.533 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.055 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05464 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.029 180.000 5.971 1.086 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.088 180.000 5.912 1.065 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.443 180.000 5.557 0.941 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -173.732 180.000 -6.268 1.197 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.747 180.000 -5.253 0.840 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.587 180.000 5.413 0.893 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.879 180.000 -6.121 1.141 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.842 180.000 6.158 1.155 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.446 180.000 -5.554 0.940 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -172.432 180.000 -7.568 1.745 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.421 180.000 5.579 0.948 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.644 180.000 6.356 1.231 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -173.126 180.000 -6.874 1.440 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.546 180.000 5.454 0.906 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.148 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14777 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 5767 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5767 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 204474 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4653.676 grad(E)=2.714 E(BOND)=59.067 E(ANGL)=183.749 | | E(DIHE)=567.820 E(IMPR)=55.567 E(VDW )=-546.303 E(ELEC)=-5062.934 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=86.019 | | 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 | ------------------------------------------------------------------------------- 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 5767 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_1.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= 5767 current= 0 HEAP: maximum use= 2731179 current use= 822672 X-PLOR: total CPU time= 3334.1599 s X-PLOR: entry time at 16:31:26 10-Sep-04 X-PLOR: exit time at 17:27:01 10-Sep-04